diff --git "a/processing/output/table46.csv" "b/processing/output/table46.csv"
new file mode 100644--- /dev/null
+++ "b/processing/output/table46.csv"
@@ -0,0 +1,1207 @@
+jid,inchi,name,species,homo,lumo,atoms,enthalpy_formation_298K,enthalpy_formation_0K
+cc-0,"InChI=1S/H6N2/c1-3-2/h1H2,2H3",0,NH3NH3,-0.24756,0.07688,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.665904, 0.776188, 0.0], [0.0, 1.549731, 0.0], [0.0, -1.549731, 0.0], [0.222692, 2.121674, 0.813872], [0.222692, 2.121674, -0.813872], [-0.665904, -0.776188, 0.0], [-0.222692, -2.121674, -0.813872], [-0.222692, -2.121674, 0.813872]], 'elements': ['H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",28.1,na
+cc-2,"InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2",2,H2OH2CO,-0.27903,-0.05534,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.044954, -0.481681, -0.133695], [1.814276, 0.115816, -0.094954], [-0.942795, -0.681226, -0.000112], [2.201619, -0.065321, 0.774038], [-1.241421, 0.494176, 0.013376], [-0.470544, 1.2848, 0.002384], [-2.299351, 0.820428, 0.037547]], 'elements': ['H', 'O', 'O', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-3,"InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2",3,H2OCH3OH,-0.26909,0.05578,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.269792, 0.0], [-0.91819, -0.063727, 0.0], [1.560441, 1.35918, 0.0], [-0.86707, -1.475209, 0.0], [1.345813, 1.916112, 0.764973], [1.345813, 1.916112, -0.764973], [-1.899072, -1.840978, 0.0], [-0.36407, -1.886705, -0.891103], [-0.36407, -1.886705, 0.891103]], 'elements': ['H', 'O', 'O', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-5,"InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2",5,HCOOHH2O,-0.29032,0.00115,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.434614, 0.949278, -0.040184], [-0.550467, 1.13633, -0.002486], [1.878645, -0.011376, -0.092928], [-1.182204, -0.028818, 0.0169], [-0.659354, -1.130518, -0.001116], [-2.271412, 0.115145, 0.054115], [2.311809, -0.067025, 0.773196], [1.267625, -0.779978, -0.116296]], 'elements': ['H', 'O', 'O', 'C', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-6,"InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H",6,H2OHCOOH,-0.28615,-0.00391,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.848387, 0.486314, -0.176225], [2.382072, -0.320643, -0.094466], [-0.248923, 0.9505, 0.010296], [2.732344, -0.274931, 0.807823], [-0.988781, 1.588833, 0.001489], [-0.799405, -0.292116, 0.003359], [-1.983437, -0.506218, 0.002724], [0.006786, -1.036636, -0.001681]], 'elements': ['H', 'O', 'O', 'H', 'H', 'C', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-7,InChI=1S/CH4O3/c2-1-4-5-3/h1-3H,7,H2OHCOOH,-0.28146,-0.0116,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.748718, 0.431227, -0.140232], [-2.392564, -0.298855, -0.092097], [0.200387, 0.953066, 0.002055], [-2.774551, -0.208526, 0.793471], [0.651433, -0.172315, -0.00233], [1.95845, -0.465387, 0.009991], [0.041422, -1.083058, -0.016651], [2.443062, 0.383657, 0.0178]], 'elements': ['H', 'O', 'O', 'H', 'C', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-8,"InChI=1S/C2H8O2/c1-4(2)5-3/h3H,1-2H3",8,H2OCH3OCH3,-0.26658,0.0739,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.441823, -0.51728, 0.111421], [2.392847, -0.301574, 0.138599], [-0.418679, -0.147264, -0.214453], [-0.467936, 1.250327, 0.027171], [-1.639233, -0.803242, 0.069376], [2.680847, -0.447663, -0.774382], [-0.774979, 1.466691, 1.061679], [0.544744, 1.625142, -0.131086], [-1.167888, 1.747814, -0.660918], [-1.492688, -1.865588, -0.140662], [-1.927403, -0.680225, 1.124824], [-2.454784, -0.420691, -0.563328]], 'elements': ['H', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-9,InChI=1S/C2H7N3O/c1-3-7-5-2-6-8-4-1/h1-5H/b3-1-,9,HCONH2CN2H4,-0.228,0.03553,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.461653, 1.216637, 0.018579], [1.494329, 1.10467, 0.01724], [-1.430289, 1.182137, -0.004444], [2.059784, -0.113143, -0.006684], [1.459848, -1.188599, -0.030384], [-2.064857, 0.05841, -0.020868], [-1.450993, -1.141489, 0.064424], [-0.426124, -1.201703, 0.036724], [2.083192, 1.924433, 0.040044], [3.166528, -0.086729, -0.004634], [-2.083489, 1.961513, -0.050312], [-3.158185, -0.011411, -0.084867], [-1.983258, -1.98278, -0.087696]], 'elements': ['H', 'N', 'N', 'C', 'O', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-10,"InChI=1S/CH4Se/c1-2/h2H,1H3",10,CH3SeH,-0.22071,0.01314,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.031971, -0.42437, 0.0], [-0.031971, 1.547222, 0.0], [1.451436, -0.552128, 0.0], [-1.081414, 1.847848, 0.0], [0.454403, 1.924771, 0.899526], [0.454403, 1.924771, -0.899526]], 'elements': ['Se', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-11,"InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)",11,NHCHNH2,-0.23581,0.03841,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.124068, 0.394507, -0.002632], [1.141172, -0.146674, -0.075585], [-1.172934, -0.334029, 0.018085], [-0.109728, 1.493324, -0.014102], [1.899354, 0.392802, 0.318898], [1.1845, -1.141172, 0.116203], [-2.007389, 0.252921, -0.002705]], 'elements': ['C', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-12,InChI=1S/CH2O/c1-2/h1H2,12,H2CO,-0.26849,-0.04211,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.677571], [0.0, 0.0, -0.528902], [0.0, 0.937781, -1.123578], [0.0, -0.937781, -1.123578]], 'elements': ['O', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-108.7,-104.86
+cc-13,"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",13,NH2COOC2H5,-0.26229,0.05063,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.562402, -0.24807, 0.052651], [2.710885, -0.849607, -0.849119], [3.382973, 0.473397, 0.130883], [2.596856, -0.91313, 0.920569], [1.230822, 0.479906, -0.004821], [1.067315, 1.079176, 0.899228], [1.202108, 1.151086, -0.876855], [0.201948, -0.514554, -0.119622], [-1.402401, 1.162764, 0.080723], [-0.788034, 1.843795, -0.342791], [-2.388961, 1.362453, -0.011422], [-1.11508, -0.186981, -0.012704], [-1.956348, -1.054901, 0.038833]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'O', 'N', 'H', 'H', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-446.3,na
+cc-14,"InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1",14,NC4H12+,-0.58036,-0.132,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.871495, 0.871495, 0.871495], [-0.871495, -0.871495, 0.871495], [-0.871495, 0.871495, -0.871495], [0.871495, -0.871495, -0.871495], [1.496805, 0.232729, 1.496805], [1.496805, 1.496805, 0.232729], [0.232729, 1.496805, 1.496805], [-1.496805, -1.496805, 0.232729], [-0.232729, -1.496805, 1.496805], [-1.496805, -0.232729, 1.496805], [-1.496805, 0.232729, -1.496805], [-1.496805, 1.496805, -0.232729], [-0.232729, 1.496805, -1.496805], [1.496805, -1.496805, -0.232729], [0.232729, -1.496805, -1.496805], [1.496805, -0.232729, -1.496805]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-15,"InChI=1S/CCl4/c2-1(3,4)5",15,CCl4,-0.32462,-0.07793,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.035008, 1.035008, 1.035008], [-1.035008, -1.035008, 1.035008], [-1.035008, 1.035008, -1.035008], [1.035008, -1.035008, -1.035008]], 'elements': ['C', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-95.6,-93.346
+cc-16,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",16,H2NCH2COOH,-0.24933,0.00627,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.551857, 0.0], [1.180482, 0.822393, 0.0], [-0.973408, 1.495058, 0.0], [-0.580412, -0.858862, 0.0], [0.399386, -1.929777, 0.0], [-0.51872, 2.358789, 0.0], [-1.236812, -0.953979, 0.873967], [-1.236812, -0.953979, -0.873967], [1.01126, -1.819983, 0.807532], [1.01126, -1.819983, -0.807532]], 'elements': ['C', 'O', 'O', 'C', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-390.5,na
+cc-17,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",17,CH3CH(NH2)COOH,-0.25184,0.01464,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.068665, 1.356997, -0.035252], [1.472262, -1.150724, -0.198063], [0.647033, 0.002106, 0.376463], [-0.857045, -0.167215, 0.053495], [-1.496116, 0.994946, -0.149921], [-1.408795, -1.242062, 0.022363], [1.403055, 1.344349, -0.998506], [1.83739, 1.694603, 0.538587], [1.048092, -2.108626, 0.112117], [1.464836, -1.123325, -1.294737], [0.70694, -0.025753, 1.472841], [2.511817, -1.09275, 0.142358], [-0.78699, 1.684448, -0.096807]], 'elements': ['N', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-414.7,na
+cc-18,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",18,HO2CCHNH2CH2OH,-0.24555,-0.01342,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.783324, -0.544593, 0.000607], [2.068526, -0.341308, -0.357548], [0.406885, -1.565112, 0.541488], [-0.090687, 0.678146, -0.310511], [-1.52376, 0.442665, 0.189586], [-2.115101, -0.702422, -0.380769], [0.435995, 1.932248, 0.225799], [2.566478, -1.143365, -0.119913], [-0.127641, 0.767662, -1.403597], [-1.513929, 0.392685, 1.291071], [-2.126394, 1.308351, -0.09688], [-1.646098, -1.464028, -0.007637], [1.340055, 2.153849, -0.180973], [0.559826, 1.872551, 1.233876]], 'elements': ['C', 'O', 'O', 'C', 'C', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-19,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",19,C3H8O3,-0.25826,0.05908,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.596856, -0.55057, 1.431766], [-0.200517, -1.556076, 0.933035], [-0.848288, -0.718681, 0.64429], [0.35964, 0.862836, 1.444075], [-0.017375, 0.549652, 0.463382], [1.680272, 1.307072, -0.607051], [0.82544, -0.014802, -1.443262], [1.182921, 0.336716, -0.463947], [2.774271, -0.79934, -0.462019], [2.047906, -0.615528, 0.151403], [-2.151533, -1.653225, -0.496023], [-1.487435, -0.959573, -0.616256], [-1.409966, 1.18189, -0.693771], [-0.833509, 1.602111, -0.031285]], 'elements': ['H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'O', 'H', 'O', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-577.9,na
+cc-20,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",20,NH2CONH2,-0.25013,0.0514,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.144922], [0.0, 0.0, 1.364993], [-0.130876, 1.156873, -0.616963], [0.130876, -1.156873, -0.616963], [0.0, 1.995915, -0.066713], [0.347756, 1.177834, -1.509287], [0.0, -1.995915, -0.066713], [-0.347756, -1.177834, -1.509287]], 'elements': ['C', 'O', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-237.1,-220.7
+cc-23,"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",23,C3H8O2,-0.25592,0.05794,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.41185, 1.377712, -0.156874], [0.535638, 1.603418, -0.177647], [1.941942, -0.053541, -0.002368], [2.144786, -0.114622, 0.945041], [0.710326, -0.748006, -0.22692], [0.61168, -0.821213, -1.314715], [0.740609, -1.765899, 0.189145], [-0.465311, 0.04932, 0.342457], [-0.36574, 0.05764, 1.446366], [-1.816551, -0.547641, -0.025234], [-1.928658, -0.594749, -1.114076], [-1.927604, -1.557469, 0.386467], [-2.62223, 0.07749, 0.371539]], 'elements': ['O', 'H', 'O', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-429.8,na
+cc-24,InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,24,C3H4O2,-0.27968,0.0061,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.036724, -0.278111, 0.0], [0.0, 0.628505, 0.0], [-0.069748, 1.820421, 0.0], [1.089321, -0.448104, 0.0], [1.718288, -0.449019, 0.893655], [1.718288, -0.449019, -0.893655], [-0.106179, -1.413824, 0.0], [-0.241829, -2.019952, -0.898376], [-0.241829, -2.019952, 0.898376]], 'elements': ['O', 'C', 'O', 'C', 'H', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-297.1,-282.3
+cc-25,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",25,C4H10O,-0.2481,0.09417,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.257366], [0.0, 1.182644, -0.521776], [0.0, -1.182644, -0.521776], [0.0, 2.378888, 0.416234], [0.0, -2.378888, 0.416234], [0.887046, 1.2059, -1.178999], [-0.887046, 1.2059, -1.178999], [0.887046, -1.2059, -1.178999], [-0.887046, -1.2059, -1.178999], [0.0, 3.314203, -0.154387], [0.0, -3.314203, -0.154387], [-0.886832, 2.362764, 1.058088], [0.886832, 2.362764, 1.058088], [0.886832, -2.362764, 1.058088], [-0.886832, -2.362764, 1.058088]], 'elements': ['O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-250.8,-223.4
+cc-26,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",26,CH3CONH2,-0.24348,0.03485,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.366064, -0.33803, 4.6e-05], [0.077616, 0.147568, -0.003203], [1.029335, -0.837031, -0.020405], [0.367139, 1.33399, 0.003445], [-1.9063, 0.167876, -0.804924], [-1.470759, -1.4204, -0.124183], [-1.835582, -0.043026, 0.944191], [1.998365, -0.559343, 0.049539], [0.802508, -1.815042, 0.069595]], 'elements': ['C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-238.5,-221.0
+cc-27,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",27,C6H5NH2,-0.19814,0.00921,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.004348, 0.938807, 0.0], [0.003812, 0.221277, 1.208262], [0.003812, -1.171833, 1.202607], [0.003222, -1.881748, 0.0], [0.003812, -1.171833, -1.202607], [0.003812, 0.221277, -1.208262], [0.064514, 2.337835, 0.0], [0.008561, 0.763363, 2.15177], [0.001702, -1.70571, 2.149756], [0.001577, -2.967739, 0.0], [0.001702, -1.70571, -2.149756], [0.008561, 0.763363, -2.15177], [-0.305301, 2.775952, -0.834942], [-0.305301, 2.775952, 0.834942]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",87.03,na
+cc-28,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",28,NH2CSNH2,-0.20531,-0.00691,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.315734], [0.0, 0.0, 1.359103], [-0.096636, 1.145527, -1.056734], [0.096636, -1.145527, -1.056734], [0.0, 2.004395, -0.533622], [0.286286, 1.159829, -1.994861], [0.0, -2.004395, -0.533622], [-0.286286, -1.159829, -1.994861]], 'elements': ['C', 'S', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",22.9,na
+cc-29,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",29,CH3CH2OH,-0.26156,0.07661,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.172798, -0.411576, 0.0], [0.0, 0.555156, 0.0], [-1.19913, -0.213461, 0.0], [-1.947495, 0.40231, 0.0], [2.123035, 0.134038, 0.0], [1.137983, -1.052826, 0.886864], [1.137983, -1.052826, -0.886864], [0.052374, 1.207758, 0.887451], [0.052374, 1.207758, -0.887451]], 'elements': ['C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-234.8,-217.082
+cc-30,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",30,HCOOH,-0.29168,-0.00069,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.421493, 0.0], [-1.034802, -0.440727, 0.0], [1.163996, 0.110496, 0.0], [-0.384417, 1.451717, 0.0], [-0.64913, -1.338827, 0.0]], 'elements': ['C', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-378.8,-371.506
+cc-31,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",31,CH3COOH,-0.27543,0.00977,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.060148, -0.916824, 0.0], [0.0, 0.155889, 0.0], [0.19292, 1.35072, 0.0], [2.046633, -0.452908, 0.0], [0.946614, -1.555444, 0.882188], [0.946614, -1.555444, -0.882188], [-1.247614, -0.381521, 0.0], [-1.863195, 0.375813, 0.0]], 'elements': ['C', 'C', 'O', 'H', 'H', 'H', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-432.3,-418.1
+cc-32,"InChI=1S/CH4O/c1-2/h2H,1H3",32,CH3OH,-0.26455,0.07524,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.046891, 0.660626, 0.0], [-0.046891, -0.757534, 0.0], [-1.094092, 0.975514, 0.0], [0.437206, 1.086279, 0.89309], [0.437206, 1.086279, -0.89309], [0.876151, -1.051558, 0.0]], 'elements': ['C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-201.0,-190.115
+cc-33,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",33,CH3CHOHCH3,-0.26071,0.07203,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.001679, 0.041793, 0.365147], [-1.205442, -0.773511, -0.103494], [1.32583, -0.56087, -0.088438], [-0.035793, 1.369913, -0.166959], [-0.00628, 0.084697, 1.468101], [-2.145315, -0.311043, 0.225622], [-1.220551, -0.83339, -1.197626], [-1.178889, -1.791936, 0.301763], [2.160838, 0.063331, 0.244738], [1.456294, -1.568288, 0.321562], [1.359128, -0.621372, -1.182175], [-0.871284, 1.774234, 0.114395]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-272.7,-248.6
+cc-34,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,34,CH3COCH3,-0.24419,-0.01114,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.185682], [0.0, 0.0, 1.401278], [0.0, 1.292875, -0.615017], [0.0, -1.292875, -0.615017], [0.0, 2.148688, 0.06282], [0.0, -2.148688, 0.06282], [0.881049, 1.340666, -1.267436], [-0.881049, 1.340666, -1.267436], [-0.881049, -1.340666, -1.267436], [0.881049, -1.340666, -1.267436]], 'elements': ['C', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-217.1,-200.5
+cc-36,InChI=1S/CHCl3/c2-1(3)4/h1H,36,CHCl3,-0.31592,-0.04983,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.454759], [0.0, 0.0, 1.540244], [0.0, 1.704996, -0.083702], [1.47657, -0.852498, -0.083702], [-1.47657, -0.852498, -0.083702]], 'elements': ['C', 'H', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-102.7,-97.947
+cc-37,"InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3",37,C2H6O2S,-0.28945,0.05933,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.194681], [-1.278247, 0.0, 0.920642], [1.278247, 0.0, 0.920642], [0.0, 1.421858, -0.925834], [0.0, -1.421858, -0.925834], [0.0, 2.307768, -0.286285], [0.0, -2.307768, -0.286285], [0.902373, 1.405123, -1.540647], [-0.902373, 1.405123, -1.540647], [-0.902373, -1.405123, -1.540647], [0.902373, -1.405123, -1.540647]], 'elements': ['S', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-372.7944,na
+cc-38,"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",38,C2Cl6,-0.31523,-0.05807,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.797825], [0.0, 0.0, -0.797825], [0.0, 1.686224, 1.407253], [-1.460313, -0.843112, 1.407253], [1.460313, -0.843112, 1.407253], [0.0, -1.686224, -1.407253], [-1.460313, 0.843112, -1.407253], [1.460313, 0.843112, -1.407253]], 'elements': ['C', 'C', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-148.2,na
+cc-39,"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",39,C3H7NO,-0.24219,0.03221,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.69781, -0.825563, 0.0], [0.210185, -1.943527, 0.0], [0.0, 0.348884, 0.0], [-1.452764, 0.332534, 0.0], [0.664778, 1.635874, 0.0], [1.79248, -0.652968, 0.0], [-1.776824, -0.708764, 0.0], [-1.846526, 0.839452, 0.890607], [-1.846526, 0.839452, -0.890607], [1.748882, 1.489526, 0.0], [0.394042, 2.221131, -0.889304], [0.394042, 2.221131, 0.889304]], 'elements': ['C', 'O', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-191.6,na
+cc-41,"InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3",41,C4H10OS,-0.21682,0.04282,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.653309, 1.348569, 0.551467], [2.378831, 2.130632, 0.302969], [0.93692, 1.771656, 1.263108], [2.181424, 0.524631, 1.041402], [-2.308555, 0.738211, -0.080464], [-2.679223, 0.271581, -1.000218], [-3.171497, 0.920845, 0.569196], [-1.88318, 1.712855, -0.341361], [-1.299775, -0.1585, 0.63337], [-1.765837, -1.08967, 0.972372], [-0.847915, 0.318031, 1.508829], [0.971906, 0.838367, -0.71332], [0.267258, 1.553565, -1.151331], [0.068356, -0.765712, -0.458009], [0.959279, -1.631769, 0.412131], [1.713976, 0.591533, -1.480179]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'S', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-205.2252,na
+cc-42,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",42,C3H7OH,-0.26149,0.07764,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.447924, 1.239559, 0.0], [0.0, 0.740245, 0.0], [0.09742, -0.779937, 0.0], [1.476026, -1.135017, 0.0], [-1.486892, 2.334165, 0.0], [-1.992774, 0.88877, 0.885276], [-1.992774, 0.88877, -0.885276], [0.534539, 1.12031, 0.879583], [0.534539, 1.12031, -0.879583], [-0.418491, -1.184589, 0.887708], [-0.418491, -1.184589, -0.887708], [1.535164, -2.102211, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-255.2,-231.3
+cc-43,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",43,C4H10O,-0.2611,0.078,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.362853, -0.340664, 0.0], [0.0, 0.339123, 0.0], [-1.16954, -0.652308, 0.0], [-2.537028, 0.038706, 0.0], [2.362441, 0.675074, 0.0], [1.456586, -0.988876, 0.887813], [1.456586, -0.988876, -0.887813], [-0.060466, 0.993505, 0.879893], [-0.060466, 0.993505, -0.879893], [-1.093374, -1.308967, 0.878508], [-1.093374, -1.308967, -0.878508], [-3.35378, -0.69202, 0.0], [-2.658559, 0.675584, 0.884613], [-2.658559, 0.675584, -0.884613], [3.228174, 0.239789, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-274.6,-244.4
+cc-45,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",45,C5H12O,-0.26095,0.07798,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.307079, -2.810078, 0.0], [2.202878, -3.17963, 0.0], [1.419961, -1.389805, 0.0], [1.971245, -1.035581, 0.887662], [1.971245, -1.035581, -0.887662], [0.013703, -0.80478, 0.0], [-0.520197, -1.187523, -0.879923], [-0.520197, -1.187523, 0.879923], [0.0, 0.728279, 0.0], [0.547022, 1.101319, 0.87891], [0.547022, 1.101319, -0.87891], [-1.415071, 1.321454, 0.0], [-1.962123, 0.950003, 0.877925], [-1.962123, 0.950003, -0.877925], [-1.426768, 2.85328, 0.0], [-0.916222, 3.253594, 0.884694], [-0.916222, 3.253594, -0.884694], [-2.449908, 3.246066, 0.0]], 'elements': ['O', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-295.63,-260.4
+cc-46,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,46,C6H6,-0.24629,0.00362,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.396603, 0.0], [1.209494, 0.698302, 0.0], [1.209494, -0.698302, 0.0], [0.0, -1.396603, 0.0], [-1.209494, -0.698302, 0.0], [-1.209494, 0.698302, 0.0], [0.0, 2.483608, 0.0], [2.150867, 1.241804, 0.0], [2.150867, -1.241804, 0.0], [0.0, -2.483608, 0.0], [-2.150867, -1.241804, 0.0], [-2.150867, 1.241804, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",82.92688,100.4
+cc-47,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1",47,CH3COO-,0.00962,0.28432,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.044181, -1.354854, 0.0], [0.0, 0.220107, 0.0], [1.071615, -1.741144, 0.0], [-0.485809, -1.746521, 0.88072], [-0.485809, -1.746521, -0.88072], [-1.160352, 0.705424, 0.0], [1.114717, 0.79991, 0.0]], 'elements': ['C', 'C', 'H', 'H', 'H', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-49,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1",49,HCO3-,-0.00288,0.29337,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.174371, 0.0], [-0.307621, -1.246565, 0.0], [0.589746, -1.617927, 0.0], [-0.999303, 0.908566, 0.0], [1.233206, 0.409462, 0.0]], 'elements': ['C', 'O', 'H', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-50,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",50,CH3CCl3,-0.30823,-0.04519,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.773153], [0.0, 0.0, 0.253017], [0.0, -1.029991, 2.138138], [0.891998, 0.514995, 2.138138], [-0.891998, 0.514995, 2.138138], [0.0, 1.697136, -0.364146], [-1.469763, -0.848568, -0.364146], [1.469763, -0.848568, -0.364146]], 'elements': ['C', 'C', 'H', 'H', 'H', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-144.6,-131.9
+cc-51,InChI=1S/CH4/h1H4,51,CH4,-0.38906,0.1179,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.631232, 0.631232, 0.631232], [-0.631232, -0.631232, 0.631232], [-0.631232, 0.631232, -0.631232], [0.631232, -0.631232, -0.631232]], 'elements': ['C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-74.6,-66.63
+cc-52,InChI=1S/CH3Br/c1-2/h1H3,52,CH3Br,-0.27219,0.00301,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.53989], [0.0, 0.0, 0.424362], [0.0, 1.036913, -1.871111], [0.897993, -0.518457, -1.871111], [-0.897993, -0.518457, -1.871111]], 'elements': ['C', 'Br', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-36.4,-21.0
+cc-53,InChI=1S/C2H6/c1-2/h1-2H3,53,C2H6,-0.34008,0.10477,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.76535], [0.0, 0.0, -0.76535], [0.0, 1.020966, 1.164453], [-0.884182, -0.510483, 1.164453], [0.884182, -0.510483, 1.164453], [0.0, -1.020966, -1.164453], [-0.884182, 0.510483, -1.164453], [0.884182, 0.510483, -1.164453]], 'elements': ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-84.0,-68.38
+cc-55,InChI=1S/C2H4/c1-2/h1-2H2,55,C2H4,-0.2666,0.01875,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.665547], [0.0, 0.0, -0.665547], [0.0, 0.923577, 1.23971], [0.0, -0.923577, 1.23971], [0.0, -0.923577, -1.23971], [0.0, 0.923577, -1.23971]], 'elements': ['C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",52.4,60.986
+cc-56,InChI=1S/C2H2/c1-2/h1-2H,56,C2H2,-0.28193,0.05243,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.602486], [0.0, 0.0, -0.602486], [0.0, 0.0, 1.669128], [0.0, 0.0, -1.669128]], 'elements': ['C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",227.4,227.959
+cc-57,InChI=1S/CH3Cl/c1-2/h1H3,57,CH3Cl,-0.29645,0.02582,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.139285], [0.0, 0.0, 0.664231], [0.0, 1.033849, -1.485403], [0.895339, -0.516924, -1.485403], [-0.895339, -0.516924, -1.485403]], 'elements': ['C', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-81.87,-73.944
+cc-58,"InChI=1S/CH5N/c1-2/h2H2,1H3",58,CH3NH2,-0.22864,0.08453,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.05165, 0.703827, 0.0], [0.05165, -0.760873, 0.0], [-0.942952, 1.184816, 0.0], [0.594134, 1.062905, 0.88154], [0.594134, 1.062905, -0.88154], [-0.458381, -1.103739, -0.812316], [-0.458381, -1.103739, 0.812316]], 'elements': ['C', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-22.5,-7.8
+cc-59,InChI=1S/CHN/c1-2/h1H,59,HCN,-0.35917,0.02049,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.502039], [0.0, 0.0, -1.572494], [0.0, 0.0, 0.654961]], 'elements': ['C', 'H', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",132.0,132.384
+cc-60,"InChI=1S/CH4S/c1-2/h2H,1H3",60,CH3SH,-0.23638,0.02776,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.048199, 1.164139, 0.0], [-0.048199, -0.671661, 0.0], [1.292732, -0.834649, 0.0], [-1.097305, 1.469345, 0.0], [0.432474, 1.563523, 0.895738], [0.432474, 1.563523, -0.895738]], 'elements': ['C', 'S', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-22.84464,-11.875
+cc-61,InChI=1S/CH2Br2/c2-1-3/h1H2,61,CH2Br2,-0.28167,-0.03937,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.945128], [-0.902579, 0.0, 1.547601], [0.902579, 0.0, 1.547601], [0.0, 1.629635, -0.125228], [0.0, -1.629635, -0.125228]], 'elements': ['C', 'H', 'H', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",10.0,31.0
+cc-62,"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",62,C2H5Br,-0.26811,0.00435,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.576327, -2.044128, 0.0], [0.603114, -1.089445, 0.0], [0.0, 0.801686, 0.0], [1.224047, -1.188389, 0.890468], [1.224047, -1.188389, -0.890468], [-0.207864, -3.078513, 0.0], [-1.200477, -1.901141, 0.886834], [-1.200477, -1.901141, -0.886834]], 'elements': ['C', 'C', 'Br', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-63.6,na
+cc-63,InChI=1S/CH2BrCl/c2-1-3/h1H2,63,CH2BrCl,-0.28952,-0.03157,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.033634, 0.0], [0.846781, -0.733267, 0.0], [-1.782199, 0.963327, 0.0], [0.330031, 1.542996, 0.900962], [0.330031, 1.542996, -0.900962]], 'elements': ['C', 'Br', 'Cl', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-20.7,na
+cc-64,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",64,C3H8,-0.32449,0.09607,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.586743], [0.0, 1.277052, -0.260006], [0.0, -1.277052, -0.260006], [0.877621, 0.0, 1.247425], [-0.877621, 0.0, 1.247425], [0.0, 2.176041, 0.367188], [0.0, -2.176041, 0.367188], [0.884672, 1.321759, -0.907402], [-0.884672, 1.321759, -0.907402], [-0.884672, -1.321759, -0.907402], [0.884672, -1.321759, -0.907402]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-104.7,-82.4
+cc-65,"InChI=1S/C3H4/c1-3-2/h1H,2H3",65,CH3CCH,-0.25949,0.06196,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.241378], [0.0, 0.0, 0.218925], [0.0, 0.0, 1.426079], [0.0, 0.0, 2.492218], [0.0, 1.022365, -1.63799], [0.885394, -0.511183, -1.63799], [-0.885394, -0.511183, -1.63799]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",185.4,191.6
+cc-66,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",66,CH3CH2Cl,-0.29158,0.02776,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.511908, 0.679046, 0.0], [0.0, 0.820686, 0.0], [1.969217, 1.676963, 0.0], [1.858631, 0.14154, 0.88767], [1.858631, 0.14154, -0.88767], [-0.825601, -0.802644, 0.0], [-0.361351, 1.343255, 0.888017], [-0.361351, 1.343255, -0.888017]], 'elements': ['C', 'C', 'H', 'H', 'H', 'Cl', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-112.3,-97.7
+cc-67,"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",67,CH2CHCl,-0.26243,-0.00132,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.765334, 0.0], [1.296417, 1.05097, 0.0], [-0.62752, -0.869502, 0.0], [-0.787814, 1.510429, 0.0], [2.063561, 0.28357, 0.0], [1.613594, 2.08971, 0.0]], 'elements': ['C', 'C', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",22.0,na
+cc-68,"InChI=1S/C2H3F/c1-2-3/h2H,1H2",68,CH2CHF,-0.26033,0.02194,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.432258, 0.0], [1.190603, -0.149104, 0.0], [-1.149299, -0.270637, 0.0], [-0.181208, 1.503638, 0.0], [1.295586, -1.228737, 0.0], [2.085691, 0.46191, 0.0]], 'elements': ['C', 'C', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-140.1,-132.222
+cc-69,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",69,CH3CH2NH2,-0.22944,0.08133,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.313703, -0.078886, 0.0], [0.0, 0.574307, 0.0], [1.216822, -0.360657, 0.0], [2.157942, 0.204013, 0.0], [1.215292, -1.008227, 0.886337], [1.215292, -1.008227, -0.886337], [0.040821, 1.232719, -0.877112], [0.040821, 1.232719, 0.877112], [-1.387589, -0.691346, 0.812318], [-1.387589, -0.691346, -0.812318]], 'elements': ['N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-47.5,-26.7
+cc-70,InChI=1S/C2H3N/c1-2-3/h1H3,70,CH3CN,-0.32643,0.03667,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.181091], [0.0, 0.0, 0.280578], [0.0, 0.0, 1.440837], [0.0, 1.026494, -1.560928], [0.88897, -0.513247, -1.560928], [-0.88897, -0.513247, -1.560928]], 'elements': ['C', 'C', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",64.4,71.5
+cc-71,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",71,CH3CHO,-0.25524,-0.02184,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.463141, 0.0], [-0.935356, -0.720054, 0.0], [1.208159, 0.38673, 0.0], [-0.503776, 1.457061, 0.0], [-0.369932, -1.65466, 0.0], [-1.589713, -0.677382, 0.880778], [-1.589713, -0.677382, -0.880778]], 'elements': ['C', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-170.7,-160.2
+cc-72,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",72,CH3CH2SH,-0.23492,0.02816,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.65089, -0.352302, -0.054214], [0.504719, 0.645255, 0.09189], [-1.174833, -0.098618, -0.079694], [2.615828, 0.165814, 0.015142], [1.620898, -1.109671, 0.737292], [1.603408, -0.869061, -1.017611], [0.560479, 1.178907, 1.045536], [0.542928, 1.3988, -0.701369], [-1.079868, -0.944623, 0.970059]], 'elements': ['C', 'C', 'S', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-46.0,-29.2
+cc-74,InChI=1S/CH2Cl2/c2-1-3/h1H2,74,CH2Cl2,-0.30967,-0.01604,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.767627], [-0.898894, 0.0, 1.379803], [0.898894, 0.0, 1.379803], [0.0, 1.49616, -0.216628], [0.0, -1.49616, -0.216628]], 'elements': ['C', 'H', 'H', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-95.0,-88.155
+cc-75,InChI=1S/CH2F2/c2-1-3/h1H2,75,CH2F2,-0.33757,0.10726,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.499224], [-0.909837, 0.0, 1.110015], [0.909837, 0.0, 1.110015], [0.0, 1.109226, -0.289743], [0.0, -1.109226, -0.289743]], 'elements': ['C', 'H', 'H', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-452.2,-444.55
+cc-76,"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)",76,CHONH2,-0.25475,0.02974,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.162062, 0.387608, 1e-06], [1.200157, -0.245525, -1.2e-05], [-1.086017, -0.15816, 6.4e-05], [0.129317, 1.495831, 3e-06], [-1.184051, -1.164439, -0.00012], [-1.916783, 0.414284, -0.000242]], 'elements': ['C', 'O', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-186.0,na
+cc-78,InChI=1S/CHNO/c2-1-3/h2H,78,HNCO,-0.3021,0.00292,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.486534, -1.250154, 0.0], [0.495192, -1.063293, 0.0], [0.0, 0.050651, 0.0], [-0.61911, 1.048662, 0.0]], 'elements': ['H', 'N', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-101.7,-98.7
+cc-79,InChI=1S/CS2/c2-1-3,79,CS2,-0.27776,-0.07494,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.563164], [0.0, 0.0, -1.563164]], 'elements': ['C', 'S', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",116.7,115.91
+cc-80,"InChI=1S/CH3NO/c1-2-3/h3H,1H2",80,CH2NOH,-0.26416,-0.00258,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.140296, -0.029499, 0.0], [0.0, 0.538157, 0.0], [-1.036069, -0.406488, 0.0], [1.26691, -1.113092, 0.0], [2.008789, 0.621807, 0.0], [-1.828927, 0.153084, 0.0]], 'elements': ['C', 'N', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-81,InChI=1S/C2H6S/c1-3-2/h1-2H3,81,CH3SCH3,-0.21701,0.04395,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.663302], [0.0, 1.394721, -0.515047], [0.0, -1.394721, -0.515047], [0.0, 2.314559, 0.075871], [0.0, -2.314559, 0.075871], [0.894513, 1.382358, -1.146003], [-0.894513, 1.382358, -1.146003], [-0.894513, -1.382358, -1.146003], [0.894513, -1.382358, -1.146003]], 'elements': ['S', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-37.5,na
+cc-82,InChI=1S/C3H6/c1-2-3-1/h1-3H2,82,C3H6,-0.28765,0.10559,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.8711, 0.0], [0.754395, -0.43555, 0.0], [-0.754395, -0.43555, 0.0], [0.0, 1.463541, 0.911005], [1.267464, -0.731771, 0.911005], [-1.267464, -0.731771, 0.911005], [0.0, 1.463541, -0.911005], [1.267464, -0.731771, -0.911005], [-1.267464, -0.731771, -0.911005]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",53.3,70.4
+cc-83,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,83,C2H4O,-0.26705,0.10555,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.855172], [0.0, 0.734509, -0.371911], [0.0, -0.734509, -0.371911], [0.920567, 1.274865, -0.594611], [-0.920567, 1.274865, -0.594611], [-0.920567, -1.274865, -0.594611], [0.920567, -1.274865, -0.594611]], 'elements': ['O', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-52.635,-40.119
+cc-84,InChI=1S/3CH3.Al/h3*1H3;,84,Al(CH3)3,-0.2595,-0.01741,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.974778, 0.0], [-1.710208, -0.987389, 0.0], [1.710208, -0.987389, 0.0], [-1.00573, 2.411645, 0.0], [-1.58568, -2.07681, 0.0], [2.591411, -0.334834, 0.0], [0.529992, 2.373297, 0.876937], [0.529992, 2.373297, -0.876937], [-2.320332, -0.727662, 0.876937], [-2.320332, -0.727662, -0.876937], [1.79034, -1.645635, 0.876937], [1.79034, -1.645635, -0.876937]], 'elements': ['Al', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-85,InChI=1S/CHBr3/c2-1(3)4/h1H,85,CHBr3,-0.28103,-0.07348,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.539417], [0.0, 0.0, 1.62237], [0.0, 1.858615, -0.046275], [1.609608, -0.929308, -0.046275], [-1.609608, -0.929308, -0.046275]], 'elements': ['C', 'H', 'Br', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",55.4,na
+cc-86,"InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3",86,CH3CHBrCH3,-0.26533,0.00222,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.452543, -0.92142, 0.0], [-0.06572, 1.018297, 0.0], [1.54328, -0.878223, 0.0], [-0.06572, -1.566446, 1.276395], [-0.06572, -1.566446, -1.276395], [-1.159714, -1.544012, 1.310109], [0.257631, -2.615577, 1.311297], [0.317241, -1.058567, 2.165663], [-1.159714, -1.544012, -1.310109], [0.257631, -2.615577, -1.311297], [0.317241, -1.058567, -2.165663]], 'elements': ['C', 'Br', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-87,InChI=1S/CHBrCl2/c2-1(3)4/h1H,87,CHBrCl2,-0.29713,-0.06132,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.678734, -0.14402, 0.0], [-1.580857, 0.458082, 0.0], [0.820863, 1.121105, 0.0], [-0.678734, -1.142136, 1.47627], [-0.678734, -1.142136, -1.47627]], 'elements': ['C', 'H', 'Br', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-88,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",88,CH3CH(CH3)CH3,-0.31763,0.086,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.372671], [0.0, 0.0, 1.473239], [0.0, 1.462133, -0.095847], [1.266244, -0.731067, -0.095847], [-1.266244, -0.731067, -0.095847], [0.0, 1.521112, -1.192328], [1.317322, -0.760556, -1.192328], [-1.317322, -0.760556, -1.192328], [0.886278, 1.997497, 0.265495], [-0.886278, 1.997497, 0.265495], [1.286744, -1.766287, 0.265495], [2.173022, -0.231209, 0.265495], [-2.173022, -0.231209, 0.265495], [-1.286744, -1.766287, 0.265495]], 'elements': ['C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-135.0,-106.4
+cc-89,"InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3",89,CH3CHClCH3,-0.28868,0.02553,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.89871, 1.028634, 0.0], [0.575577, -0.07527, 0.0], [0.575577, -0.908746, 1.274446], [0.575577, -0.908746, -1.274446], [1.420906, 0.617597, 0.0], [1.479455, -1.530472, 1.30172], [1.479455, -1.530472, -1.30172], [0.566209, -0.274589, 2.165172], [0.566209, -0.274589, -2.165172], [-0.297279, -1.568844, 1.308814], [-0.297279, -1.568844, -1.308814]], 'elements': ['Cl', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-144.8,-124.3
+cc-90,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",90,CH3CH(NH2)CH3,-0.22946,0.07634,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.364444, 0.0], [-1.395897, -0.101384, 0.0], [0.076634, 1.469212, 0.0], [0.690144, -0.150426, 1.265575], [0.690144, -0.150426, -1.265575], [-1.881786, 0.274765, -0.814033], [-1.881786, 0.274765, 0.814033], [0.658715, -1.245337, 1.295262], [0.658715, -1.245337, -1.295262], [1.736487, 0.173476, 1.301608], [1.736487, 0.173476, -1.301608], [0.193046, 0.226556, 2.168616], [0.193046, 0.226556, -2.168616]], 'elements': ['C', 'N', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-83.7,-56.9
+cc-91,"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",91,CH3CHSHCH3,-0.23304,0.0273,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.570316, 0.0], [-0.9799, -1.007271, 0.0], [-0.788261, 1.332761, 0.0], [0.082554, -1.844208, 0.0], [0.83703, 0.720115, 1.272902], [0.83703, 0.720115, -1.272902], [1.616168, -0.050443, 1.321582], [1.616168, -0.050443, -1.321582], [1.335542, 1.698181, 1.28603], [0.218164, 0.634514, 2.170439], [1.335542, 1.698181, -1.28603], [0.218164, 0.634514, -2.170439]], 'elements': ['C', 'S', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-76.94,-52.9
+cc-92,"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",92,CH3CHCl2,-0.30429,-0.0121,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.547027, 0.0], [-1.457017, 0.966241, 0.0], [0.680446, 1.39648, 0.0], [0.397149, -0.402921, 1.486814], [0.397149, -0.402921, -1.486814], [-2.110446, 0.090404, 0.0], [-1.665485, 1.566414, 0.891199], [-1.665485, 1.566414, -0.891199]], 'elements': ['C', 'C', 'H', 'Cl', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-132.5,-119.8
+cc-93,InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,93,CH2CCl2,-0.26628,-0.01685,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.753607], [0.0, 0.0, 0.424496], [0.0, 0.933007, 2.305159], [0.0, -0.933007, 2.305159], [0.0, 1.466771, -0.519969], [0.0, -1.466771, -0.519969]], 'elements': ['C', 'C', 'H', 'H', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",2.4,na
+cc-94,InChI=1S/C2H3ClO/c1-2(3)4/h1H3,94,CH3COCl,-0.30019,-0.04158,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.54294, 0.0], [1.491852, 0.732611, 0.0], [-0.843892, 1.377811, 0.0], [-0.456831, -1.234264, 0.0], [1.715058, 1.801592, 0.0], [1.925547, 0.252551, 0.882605], [1.925547, 0.252551, -0.882605]], 'elements': ['C', 'C', 'O', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-242.8,-233.8
+cc-95,"InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3",95,CH3CHF2,-0.32988,0.1059,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.364684, 0.0], [-1.32913, -0.347732, 0.0], [-0.082391, 1.457923, 0.0], [0.723434, 0.00127, 1.105844], [0.723434, 0.00127, -1.105844], [-1.157742, -1.428186, 0.0], [-1.903449, -0.077151, 0.890726], [-1.903449, -0.077151, -0.890726]], 'elements': ['C', 'C', 'H', 'F', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-500.8,-487.0
+cc-96,InChI=1S/C2H2F2/c1-2(3)4/h1H2,96,CH2CF2,-0.26215,0.02763,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.386393], [0.0, 0.0, 0.063729], [0.0, 0.937282, 1.92576], [0.0, -0.937282, 1.92576], [0.0, 1.085925, -0.697347], [0.0, -1.085925, -0.697347]], 'elements': ['C', 'C', 'H', 'H', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-336.4,-329.483
+cc-97,InChI=1S/CHCl2F/c2-1(3)4/h1H,97,CHFCl2,-0.32255,-0.02786,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.177671, 0.527176, 0.0], [-1.083301, 1.130656, 0.0], [0.910015, 1.319377, 0.0], [-0.177671, -0.475532, 1.482617], [-0.177671, -0.475532, -1.482617]], 'elements': ['C', 'H', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-283.26,na
+cc-98,InChI=1S/CCl2O/c2-1(3)4,98,CCl2O,-0.32642,-0.0651,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.683359], [0.0, 0.0, 0.502261], [0.0, 1.464635, -0.484719], [0.0, -1.464635, -0.484719]], 'elements': ['O', 'C', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-220.371,-218.371
+cc-99,InChI=1S/CHClF2/c2-1(3)4/h1H,99,CHF2Cl,-0.33348,0.00495,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.577243, -0.095674, 0.0], [-1.449192, 0.559082, 0.0], [0.900178, 0.928827, 0.0], [-0.577243, -0.876394, 1.090855], [-0.577243, -0.876394, -1.090855]], 'elements': ['C', 'H', 'Cl', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-481.58,na
+cc-100,InChI=1S/CHF3/c2-1(3)4/h1H,100,CHF3,-0.38925,0.11683,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.338653], [0.0, 0.0, 1.43145], [0.0, 1.258168, -0.128273], [1.089606, -0.629084, -0.128273], [-1.089606, -0.629084, -0.128273]], 'elements': ['C', 'H', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-696.7,-689.744
+cc-101,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,101,N(CH3)3,-0.2072,0.08418,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.371051], [0.0, 1.388901, -0.060897], [1.202823, -0.69445, -0.060897], [-1.202823, -0.69445, -0.060897], [0.0, 1.505496, -1.164106], [1.303798, -0.752748, -1.164106], [-1.303798, -0.752748, -1.164106], [-0.886867, 1.898718, 0.331851], [0.886867, 1.898718, 0.331851], [2.087771, -0.18131, 0.331851], [1.200905, -1.717408, 0.331851], [-1.200905, -1.717408, 0.331851], [-2.087771, -0.18131, 0.331851], [0.0, 0.0, 1.371051]], 'elements': ['N', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Tc'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-23.6,na
+cc-102,InChI=1S/CH3NO2/c1-2(3)4/h1H3,102,CH3NO2,-0.29494,-0.06975,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.041164, -1.324937, 0.0], [0.0, 0.173934, 0.0], [1.081821, -1.641042, 0.0], [-0.489294, -1.662661, 0.891454], [-0.489294, -1.662661, -0.891454], [1.069946, 0.773463, 0.0], [-1.113724, 0.688842, 0.0]], 'elements': ['C', 'N', 'H', 'H', 'H', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-74.7,-60.8
+cc-103,"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",103,C3H6O,-0.26244,0.10577,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.827427, -0.789554, -0.242598], [-1.511649, 0.100402, -0.148733], [-1.416673, 0.33558, -1.213637], [-2.07895, -0.832721, -0.054557], [-2.088398, 0.897152, 0.336462], [-0.152124, -0.03761, 0.488907], [-0.156163, -0.255201, 1.559922], [1.044979, 0.615461, -0.060235], [0.958662, 1.221741, -0.963142], [1.874869, 0.880366, 0.596108]], 'elements': ['O', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-93.72,-75.2
+cc-104,"InChI=1S/CBr2F2/c2-1(3,4)5",104,CBr2F2,-0.29656,-0.06801,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.674938], [0.0, 1.615372, -0.430852], [0.0, -1.615372, -0.430852], [-1.083436, 0.0, 1.450555], [1.083436, 0.0, 1.450555]], 'elements': ['C', 'Br', 'Br', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-105,"InChI=1S/CBrCl3/c2-1(3,4)5",105,CBrCl3,-0.30408,-0.08699,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.426818], [0.0, 0.0, 1.544637], [0.0, 1.690301, -1.009831], [1.463844, -0.845151, -1.009831], [-1.463844, -0.845151, -1.009831]], 'elements': ['C', 'Br', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-42.0,na
+cc-106,"InChI=1S/CBrF3/c2-1(3,4)5",106,CF3Br,-0.31445,-0.03431,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.827043], [0.0, 0.0, 1.128282], [0.0, 1.251628, -1.278801], [1.083942, -0.625814, -1.278801], [-1.083942, -0.625814, -1.278801]], 'elements': ['C', 'Br', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-648.94,na
+cc-107,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",107,C(CH3)3NH2,-0.22946,0.06839,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-9e-05, 0.138685, 1.48794], [-0.813191, 0.68774, 1.771105], [0.812782, 0.688038, 1.771179], [-9.3e-05, 1.35754, -0.709487], [-0.887368, 1.94382, -0.43742], [0.887037, 1.943998, -0.43733], [-2.6e-05, 1.239667, -1.800557], [-1.258542, -0.799945, -0.364676], [-1.270645, -1.764669, 0.15246], [-2.167892, -0.253132, -0.082654], [-1.299887, -0.978523, -1.445185], [2e-06, -0.004937, 0.016658], [1.258741, -0.799708, -0.364545], [1.270931, -1.764467, 0.152523], [1.300284, -0.978195, -1.445063], [2.167956, -0.252768, -0.082339]], 'elements': ['N', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-120.7,-87.05
+cc-108,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",108,C4H10O,-0.25929,0.06602,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.005428, 0.0, 0.013555], [1.748524, 1.278185, -0.21568], [0.211704, 2.159392, -0.096547], [0.651148, 1.323574, -1.603982], [0.690489, 1.265628, -0.509919], [-1.983792, 0.886206, 0.055391], [-1.983595, -0.886648, 0.055083], [-1.622855, 8e-05, -1.444202], [-1.490522, -9.5e-05, -0.356977], [0.212111, -2.159365, -0.096448], [1.748736, -1.277855, -0.215848], [0.651175, -1.323546, -1.603993], [0.690657, -1.265527, -0.509939], [0.944738, 3.1e-05, 1.72785], [0.013867, -1.1e-05, 1.452257]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-312.4,-282.2
+cc-110,"InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3",110,CH3CF2Cl,-0.32297,0.00683,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.360166, 0.001921, 0.0], [-0.819801, 1.438771, 0.0], [1.450414, -0.132596, 0.0], [-0.819801, -0.652035, 1.088937], [-0.819801, -0.652035, -1.088937], [-1.914234, 1.445825, 0.0], [-0.453291, 1.950394, 0.891813], [-0.453291, 1.950394, -0.891813]], 'elements': ['C', 'C', 'Cl', 'F', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-111,"InChI=1S/CCl3F/c2-1(3,4)5",111,CFCl3,-0.32442,-0.06438,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.251351], [0.0, 0.0, 1.589597], [0.0, 1.698617, -0.310088], [1.471045, -0.849308, -0.310088], [-1.471045, -0.849308, -0.310088]], 'elements': ['C', 'F', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-285.0,-281.829
+cc-112,"InChI=1S/CCl2F2/c2-1(3,4)5",112,CF2Cl2,-0.3321,-0.04171,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.345693], [0.0, 1.082422, 1.12469], [0.0, -1.082422, 1.12469], [1.478919, 0.0, -0.656429], [-1.478919, 0.0, -0.656429]], 'elements': ['C', 'F', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-486.0,-481.825
+cc-113,"InChI=1S/CClF3/c2-1(3,4)5",113,CF3Cl,-0.3481,-0.00694,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.361176], [0.0, 0.0, 1.422642], [0.0, 1.250748, -0.815476], [1.083179, -0.625374, -0.815476], [-1.083179, -0.625374, -0.815476]], 'elements': ['C', 'Cl', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-707.8,-702.713
+cc-114,"InChI=1S/CF4/c2-1(3,4)5",114,CF4,-0.42856,0.17893,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.7675, 0.7675, 0.7675], [-0.7675, -0.7675, 0.7675], [-0.7675, 0.7675, -0.7675], [0.7675, -0.7675, -0.7675]], 'elements': ['C', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-933.2,-927.23
+cc-115,"InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3",115,Si(CH3)4,-0.28856,0.07513,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.094791, 1.094791, 1.094791], [-1.094791, -1.094791, 1.094791], [-1.094791, 1.094791, -1.094791], [1.094791, -1.094791, -1.094791], [1.74244, 0.491312, 1.74244], [1.74244, 1.74244, 0.491312], [0.491312, 1.74244, 1.74244], [-1.74244, -1.74244, 0.491312], [-0.491312, -1.74244, 1.74244], [-1.74244, -0.491312, 1.74244], [-1.74244, 0.491312, -1.74244], [-1.74244, 1.74244, -0.491312], [-0.491312, 1.74244, -1.74244], [1.74244, -1.74244, -0.491312], [0.491312, -1.74244, -1.74244], [1.74244, -0.491312, -1.74244]], 'elements': ['Si', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-229.0,na
+cc-116,"InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3",116,SiCl3CH3,-0.32617,-0.01296,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.256841], [0.0, 0.0, 2.116928], [0.0, 1.93506, -0.466332], [1.675811, -0.96753, -0.466332], [-1.675811, -0.96753, -0.466332], [0.0, -1.027437, 2.495191], [0.889787, 0.513719, 2.495191], [-0.889787, 0.513719, 2.495191]], 'elements': ['Si', 'C', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-528.86,na
+cc-117,"InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",117,C6H14,-0.30319,0.07664,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.030629, -2.193782, 0.0], [0.822087, -0.87976, 0.0], [0.0, 0.436429, 0.0], [0.992481, 1.616388, 0.0], [-0.884237, 0.530466, 1.258603], [-0.884237, 0.530466, -1.258603], [0.463787, 2.577629, 0.0], [0.715907, -3.049306, 0.0], [-0.282458, 0.446695, 2.172471], [-0.282458, 0.446695, -2.172471], [-1.6439, -0.258766, 1.283606], [-1.6439, -0.258766, -1.283606], [-1.409452, 1.49288, 1.293173], [-1.409452, 1.49288, -1.293173], [-0.608292, -2.288903, 0.884983], [-0.608292, -2.288903, -0.884983], [1.484796, -0.867677, 0.877439], [1.484796, -0.867677, -0.877439], [1.63929, 1.590988, 0.885998], [1.63929, 1.590988, -0.885998]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-184.0,-143.5
+cc-118,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",118,CCl3CHO,-0.30195,-0.0796,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.041451, 0.039939, 0.0], [0.929053, -1.234859, 0.0], [0.495514, -2.351068, 0.0], [-1.684763, -0.353529, 0.0], [0.495514, 0.969798, 1.476334], [0.495514, 0.969798, -1.476334], [2.006381, -0.98508, 0.0]], 'elements': ['C', 'C', 'O', 'Cl', 'Cl', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-119,"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",119,CF3CH2Cl,-0.31826,0.00166,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.855246, 0.494398, 0.0], [0.663547, 0.426854, 0.0], [-1.608002, -1.132563, 0.0], [-1.183846, 1.027566, 0.892613], [-1.183846, 1.027566, -0.892613], [1.142737, 1.691378, 0.0], [1.142737, -0.197304, 1.087699], [1.142737, -0.197304, -1.087699]], 'elements': ['C', 'C', 'Cl', 'H', 'H', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-120,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",120,CF3CHO,-0.29838,-0.07506,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.018403, 0.362288, 0.0], [0.503887, -1.097916, 0.0], [-0.252203, -2.032104, 0.0], [-1.310389, 0.450903, 0.0], [0.503887, 0.989218, 1.09081], [0.503887, 0.989218, -1.09081], [1.607409, -1.19344, 0.0]], 'elements': ['C', 'C', 'O', 'F', 'F', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-121,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",121,CF3COOH,-0.31343,-0.03869,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.087362, 0.594573, 0.0], [-0.29288, -0.902015, 0.0], [0.816137, -1.656765, 0.0], [-1.425152, -1.306835, 0.0], [-1.012454, 1.348466, 0.0], [0.816137, 0.88927, 1.090273], [0.816137, 0.88927, -1.090273], [0.526844, -2.589586, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'F', 'F', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-1018.0,na
+cc-122,"InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8",122,CF2ClCFCl2,-0.32907,-0.04562,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.574699, 0.149841, 0.312108], [-0.725303, -0.528776, -0.235293], [0.460341, 0.242736, 1.648551], [1.9783, -0.893823, -0.071258], [0.796379, 1.777214, -0.380948], [-2.189048, 0.384503, 0.231726], [-0.659914, -0.623317, -1.567882], [-0.806216, -1.761708, 0.284582]], 'elements': ['C', 'C', 'F', 'Cl', 'Cl', 'Cl', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-726.8,na
+cc-123,"InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8",123,CF2ClCF2Cl,-0.34261,-0.03777,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.236649, 0.741081, 0.0], [0.236649, -0.741081, 0.0], [-2.023126, 0.82696, 0.0], [2.023126, -0.82696, 0.0], [0.236649, 1.35574, 1.091176], [0.236649, 1.35574, -1.091176], [-0.236649, -1.35574, 1.091176], [-0.236649, -1.35574, -1.091176]], 'elements': ['C', 'C', 'Cl', 'Cl', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-937.0,na
+cc-124,"InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8",124,CF3CF2Cl,-0.3502,-0.01379,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.084913, -0.634679, 0.0], [-0.630124, 0.740374, 0.0], [1.859456, -0.45274, 0.0], [-0.298677, -1.314339, 1.091055], [-0.298677, -1.314339, -1.091055], [-1.954125, 0.536942, 0.0], [-0.298677, 1.438224, 1.090324], [-0.298677, 1.438224, -1.090324]], 'elements': ['C', 'C', 'Cl', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-1114.0,na
+cc-125,"InChI=1S/C2F6/c3-1(4,5)2(6,7)8",125,C2F6,-0.38889,0.08599,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.772184], [0.0, 0.0, -0.772184], [0.0, 1.258787, 1.226419], [-1.090142, -0.629394, 1.226419], [1.090142, -0.629394, 1.226419], [0.0, -1.258787, -1.226419], [-1.090142, 0.629394, -1.226419], [1.090142, 0.629394, -1.226419]], 'elements': ['C', 'C', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-1343.9,-1335.6
+cc-126,"InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11",126,C3F8,-0.37083,0.04938,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.593977], [0.0, 1.307244, -0.233223], [0.0, -1.307244, -0.233223], [1.103441, 0.0, 1.376126], [-1.103441, 0.0, 1.376126], [0.0, 2.354428, 0.599211], [0.0, -2.354428, 0.599211], [1.090008, 1.367411, -1.008924], [-1.090008, 1.367411, -1.008924], [-1.090008, -1.367411, -1.008924], [1.090008, -1.367411, -1.008924]], 'elements': ['C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-1784.7,na
+cc-127,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",127,C5H8,-0.22612,-0.01912,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.588863, 1.734036, 0.0], [0.0, 0.525839, 0.0], [-0.826345, -0.688025, 0.0], [-0.374904, -1.949949, 0.0], [1.502274, 0.378952, 0.0], [-1.670993, 1.839584, 0.0], [-0.010884, 2.654032, 0.0], [-1.902896, -0.516791, 0.0], [0.6845, -2.190561, 0.0], [-1.060071, -2.792509, 0.0], [1.995582, 1.355059, 0.0], [1.845896, -0.176967, 0.881535], [1.845896, -0.176967, -0.881535]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",75.75,96.27
+cc-128,"InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3",128,C5H6,-0.23509,-0.01736,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.47086, 0.800042, 0.0], [-1.608902, 1.885274, 0.0], [-1.973206, 0.383693, 0.881309], [-1.973206, 0.383693, -0.881309], [0.527281, -2.147502, 0.0], [0.733308, -3.193582, 0.0], [0.311938, -0.956314, 0.0], [0.0, 0.441773, 0.0], [0.974827, 1.366238, 0.0], [2.023897, 1.088849, 0.0], [0.738994, 2.426658, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'C', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",258.5712,na
+cc-129,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",129,C(NH2)H2C(CH3)HCH3,-0.22916,0.07856,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.0159, -0.024638, -0.19586], [-2.815985, -0.598759, 0.064457], [-2.134093, 0.854258, 0.305106], [-0.777037, -0.683135, 0.239996], [-0.666813, -0.741502, 1.340516], [-0.812481, -1.717793, -0.123794], [1.733241, -0.796205, 0.023244], [1.884065, -0.821112, 1.110688], [1.670445, -1.833422, -0.327986], [2.627398, -0.345934, -0.423282], [0.591804, 1.460192, 0.110054], [1.49232, 1.927109, -0.305971], [-0.266195, 2.056222, -0.220251], [0.6591, 1.53087, 1.204665], [0.471759, -0.002102, -0.342909], [0.354938, -0.009968, -1.435446]], 'elements': ['N', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-98.61688,na
+cc-130,"InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3",130,CH3CH(CH3)CN,-0.31815,0.03579,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.402594, -2.186505, 0.0], [0.027252, -1.087751, 0.0], [-0.438109, 0.309912, 0.0], [0.027252, 1.03232, 1.27961], [0.027252, 1.03232, -1.27961], [-1.536177, 0.273867, 0.0], [-0.367675, 2.053785, 1.289189], [-0.324457, 0.516462, 2.17802], [1.1202, 1.085183, 1.319788], [-0.367675, 2.053785, -1.289189], [-0.324457, 0.516462, -2.17802], [1.1202, 1.085183, -1.319788]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",24.1,43.7
+cc-131,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",131,C4H10O,-0.25996,0.06983,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.452458, 0.003415, -0.344977], [-0.782683, -0.700011, 0.238286], [1.725614, -0.768582, 0.027267], [0.534896, 1.468251, 0.105679], [-2.019227, -0.115044, -0.157657], [0.339202, -0.011559, -1.438268], [1.680828, -1.807449, -0.321262], [2.613166, -0.305002, -0.418055], [1.873702, -0.787756, 1.115128], [-0.350354, 2.035656, -0.205781], [0.623421, 1.542226, 1.198439], [1.407486, 1.967645, -0.330331], [-0.822032, -1.734117, -0.121133], [-0.699072, -0.740401, 1.338491], [-2.094243, 0.742665, 0.286494]], 'elements': ['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-283.8,na
+cc-132,"InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",132,CHOCH(CH3)CH3,-0.24803,-0.02095,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.222294, 0.609576, 2.177336], [-0.222294, 0.609576, -2.177336], [-1.699581, 0.111829, -1.330175], [-1.699581, 0.111829, 1.330175], [-1.17525, 1.801536, 1.274228], [-1.17525, 1.801536, -1.274228], [-0.819752, 0.765172, -1.272514], [-0.819752, 0.765172, 1.272514], [0.907909, 1.097405, 0.0], [0.0, 0.483368, 0.0], [0.450508, -0.965206, 0.0], [-0.388622, -1.703154, 0.0], [1.601118, -1.341395, 0.0]], 'elements': ['H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-215.7689,na
+cc-133,"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",133,CH3CHClCH2CH3,-0.28739,0.02681,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.316187, 1.483784, -0.009184], [-1.487408, 1.500103, -1.090543], [-2.267161, 1.273497, 0.487867], [-0.976242, 2.479707, 0.30188], [-0.259473, 0.450186, 0.358094], [-0.127303, 0.410281, 1.443605], [-0.900888, -1.2251, -0.069188], [1.086988, 0.688829, -0.325447], [1.366995, 1.729326, -0.103342], [0.946624, 0.629354, -1.4123], [2.213144, -0.246733, 0.118558], [2.381203, -0.179495, 1.200507], [1.979946, -1.288203, -0.121819], [3.151601, 0.015728, -0.381783]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'Cl', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-166.66,na
+cc-134,"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",134,CH2ClCHClCH3,-0.30185,-0.00717,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.560764, -0.669651, 0.340601], [-2.259921, -0.176719, -0.081237], [-0.445432, -1.701031, 0.008678], [-0.471565, -0.621083, 1.427242], [0.452939, 0.245549, -0.339542], [0.327573, 0.194237, -1.423017], [2.099223, -0.504802, -0.018447], [0.443393, 1.686179, 0.146467], [-0.530632, 2.137605, -0.068632], [0.621463, 1.735058, 1.225626], [1.217052, 2.268606, -0.360422]], 'elements': ['C', 'Cl', 'H', 'H', 'C', 'H', 'Cl', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-162.7994,na
+cc-135,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",135,C3H10N2,-0.22394,0.06582,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.484327, 1.390431, -0.221925], [-0.299216, 1.920142, 0.157517], [1.323308, 1.881815, 0.08407], [-2.061676, -0.134517, 0.02536], [-2.134261, 0.752128, -0.469925], [-2.194705, 0.063115, 1.016772], [-0.745694, -0.732627, -0.209193], [-0.750433, -1.742092, 0.222783], [-0.624273, -0.843756, -1.293565], [1.774364, -0.679231, -0.032788], [1.77745, -1.710937, 0.336594], [1.896862, -0.697206, -1.121649], [2.645588, -0.16943, 0.397137], [0.473272, 0.031647, 0.341763], [0.389475, 0.03608, 1.447531]], 'elements': ['N', 'H', 'H', 'N', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-53.68072,na
+cc-136,"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",136,CH3COCH2CH3,-0.24345,-0.00976,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.894439, -0.499228, -1.2e-05], [-0.527493, 0.167574, -5.3e-05], [0.684067, -0.759651, -1e-06], [2.020141, -0.020129, -7e-06], [-0.409205, 1.378294, 1e-05], [-2.677187, 0.261968, -0.000565], [-2.009361, -1.143411, -0.880805], [-2.009686, -1.142334, 0.881537], [2.854985, -0.728709, -0.000285], [2.110717, 0.622653, -0.880641], [2.110964, 0.622217, 0.880921], [0.599753, -1.424951, 0.872423], [0.599802, -1.425184, -0.872236]], 'elements': ['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-238.6,-217.1
+cc-138,"InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3",138,C3H4O2,-0.25647,-0.09952,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.841769, -0.730402, 0.0], [0.0, 0.554996, 0.0], [1.497865, 0.393875, 0.0], [-0.359943, -1.839697, 0.0], [-0.590856, 1.617143, 0.0], [-1.935162, -0.538776, 0.0], [1.978261, 1.373669, 0.0], [1.813357, -0.182642, 0.877436], [1.813357, -0.182642, -0.877436]], 'elements': ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-139,"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2",139,CH2ClCHCl2,-0.31128,-0.02681,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.666725, -0.836792, 0.398791], [-0.413344, -0.077054, -0.360939], [2.318401, -0.305945, -0.092307], [0.563806, -0.68339, 1.473398], [0.587338, -1.899669, 0.166349], [-1.999405, -0.873548, -0.013943], [-0.460609, 1.661464, 0.081004], [-0.264011, -0.127394, -1.437675]], 'elements': ['C', 'C', 'Cl', 'H', 'H', 'Cl', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-148.0,na
+cc-140,InChI=1S/C2HCl3/c3-1-2(4)5/h1H,140,CHClCCl2,-0.26125,-0.02944,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.034618, -0.405009, 0.0], [0.0, 0.440826, 0.0], [-2.052681, -0.036726, 0.0], [-0.888977, -2.127534, 0.0], [-0.284978, 2.159835, 0.0], [1.65986, -0.042781, 0.0]], 'elements': ['C', 'C', 'H', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-17.5,-14.0
+cc-141,InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H,141,CHCl2CHO,-0.28989,-0.07187,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.386454, -0.015306, 0.0], [-0.17234, 1.408749, 0.0], [1.474538, -0.00258, 0.0], [-0.17234, -0.847595, 1.491135], [-0.17234, -0.847595, -1.491135], [0.547295, 2.374243, 0.0], [-1.278033, 1.46622, 0.0]], 'elements': ['C', 'C', 'H', 'Cl', 'Cl', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-142,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",142,C3H7NO,-0.24436,0.03326,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.595184, -0.043142, -0.111653], [-1.771155, -1.564312, -0.040903], [-1.72824, -0.561566, -0.144641], [-0.537726, 1.357866, 0.075031], [-0.562183, 0.136777, 0.037167], [0.722616, -1.076108, 1.231797], [0.596179, -1.630199, -0.431055], [0.689998, -0.728818, 0.188655], [2.853083, -0.575055, 0.054959], [1.986451, 0.327726, -1.203568], [2.028562, 0.953894, 0.44508], [1.968675, 0.037913, -0.147891]], 'elements': ['H', 'H', 'N', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-258.94,na
+cc-143,"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",143,CH2CHCONH2,-0.24866,-0.03136,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.800683, -0.652691, -0.009395], [-0.475323, 0.128832, -0.002981], [-1.612651, -0.637369, -0.018301], [-0.514134, 1.352702, -0.001461], [1.978259, -0.027262, 0.008278], [0.741792, -1.740029, -0.030013], [-2.500877, -0.163442, 0.062659], [-1.592564, -1.638683, 0.101145], [2.012627, 1.058411, 0.025934], [2.918939, -0.569563, 0.004667]], 'elements': ['C', 'C', 'N', 'O', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-130.2,na
+cc-144,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",144,CH3CH2COOH,-0.27482,0.0116,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.572989, 0.0], [-0.602066, -0.815906, 0.0], [0.452518, -1.920266, 0.0], [-0.962564, 1.531792, 0.0], [1.181135, 0.840085, 0.0], [-1.263411, -0.890157, 0.873069], [-1.263411, -0.890157, -0.873069], [-0.02597, -2.904912, 0.0], [1.09583, -1.848097, -0.881861], [1.09583, -1.848097, 0.881861], [-0.490145, 2.385499, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-145,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",145,C3H4O2,-0.27722,-0.05058,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.339878, 0.341028, 0.0], [1.752787, 1.224341, 0.0], [-0.471861, 1.68542, 0.0], [0.0, 0.566079, 0.0], [-0.809527, -0.673106, 0.0], [-1.880254, -0.492917, 0.0], [-0.298513, -1.906852, 0.0], [0.773416, -2.077514, 0.0], [-0.941844, -2.782219, 0.0]], 'elements': ['O', 'H', 'O', 'C', 'C', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-323.5,-311.0
+cc-146,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",146,HOCH2COOH,-0.2747,-0.00712,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.605114, -0.867476, 0.0], [0.0, 0.523033, 0.0], [-0.926607, 1.498735, 0.0], [1.196549, 0.725591, 0.0], [0.397468, -1.848501, 0.0], [-1.255089, -0.959793, 0.883446], [-1.255089, -0.959793, -0.883446], [1.245612, -1.367579, 0.0], [-0.444033, 2.34722, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-148,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",148,CH5N3S,-0.19808,0.01425,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.613601, -1.678018, 0.031204], [-0.86433, -0.70133, -0.070653], [1.764861, -0.359655, 0.013745], [0.174151, 0.188368, -0.01622], [-1.1632, 1.737389, -0.037345], [0.542147, 2.184319, -0.009766], [-0.183499, 1.486364, 0.000386], [-2.607974, -0.591042, 0.906704], [-2.737083, -0.64653, -0.743129], [-2.195453, -0.268155, 0.031657]], 'elements': ['H', 'N', 'S', 'C', 'H', 'H', 'N', 'H', 'H', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",128.2,na
+cc-149,InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3,149,CH3COOCH3,-0.26942,0.01455,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.133344, 1.492905, 0.0], [0.0, 0.493617, 0.0], [-1.180758, 0.763883, 0.0], [0.476442, -0.77366, 0.0], [-0.52295, -1.805023, 0.0], [0.72483, 2.503948, 0.0], [1.765106, 1.346049, 0.882154], [1.765106, 1.346049, -0.882154], [0.027335, -2.746644, 0.0], [-1.155105, -1.730089, 0.88907], [-1.155105, -1.730089, -0.88907]], 'elements': ['C', 'C', 'O', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-408.8,na
+cc-150,"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",150,C6H14,-0.30204,0.08375,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.776554, 0.0], [0.0, -0.776554, 0.0], [-1.053541, 1.100621, 0.0], [1.053541, -1.100621, 0.0], [0.670945, 1.362162, 1.254664], [0.670945, 1.362162, -1.254664], [-0.670945, -1.362162, 1.254664], [-0.670945, -1.362162, -1.254664], [1.708799, 1.013586, 1.342783], [1.708799, 1.013586, -1.342783], [-1.708799, -1.013586, 1.342783], [-1.708799, -1.013586, -1.342783], [0.695323, 2.457081, 1.203969], [0.147466, 1.089396, 2.175994], [0.695323, 2.457081, -1.203969], [0.147466, 1.089396, -2.175994], [-0.695323, -2.457081, 1.203969], [-0.147466, -1.089396, 2.175994], [-0.695323, -2.457081, -1.203969], [-0.147466, -1.089396, -2.175994]], 'elements': ['C', 'C', 'H', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-177.8,na
+cc-151,InChI=1S/C2Cl2F2/c3-1(4)2(5)6,151,CF2CCl2,-0.25863,-0.01195,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.09998], [0.0, 0.0, -0.234188], [0.0, 1.093152, 1.835951], [0.0, -1.093152, 1.835951], [0.0, 1.484369, -1.124761], [0.0, -1.484369, -1.124761]], 'elements': ['C', 'C', 'F', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-152,InChI=1S/C2Cl2O2/c3-1(5)2(4)6,152,ClCOClCO,-0.31548,-0.13367,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.175407, 0.758305, 0.0], [0.175407, -0.758305, 0.0], [-1.280082, 1.193083, 0.0], [1.280082, -1.193083, 0.0], [1.280082, 1.7698, 0.0], [-1.280082, -1.7698, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-335.8,na
+cc-153,"InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)",153,C4H7NO,-0.24823,-0.02703,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.682019, 0.748531, 0.234628], [-2.636186, 0.42389, 0.320093], [-1.425075, 1.558294, 0.779728], [1.678335, -0.90476, 0.249173], [1.522738, -1.350879, 1.239374], [1.52702, -1.7082, -0.47883], [2.710017, -0.54748, 0.185164], [1.062099, 1.472143, -0.25766], [0.340695, 2.246392, -0.502754], [2.108364, 1.766997, -0.266899], [-0.746303, -0.221797, -0.039353], [-1.065643, -1.369226, -0.325098], [0.697821, 0.208593, -0.005075]], 'elements': ['N', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'O', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-157.7,na
+cc-154,"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",154,C2H4N2S2,-0.22404,-0.09704,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.048747, 0.765459, 0.0], [0.048747, -0.765459, 0.0], [1.300712, 1.752772, 0.0], [-1.300712, -1.752772, 0.0], [-1.300712, 1.220018, 0.0], [1.300712, -1.220018, 0.0], [-2.06897, 0.551644, 0.0], [-1.473006, 2.215386, 0.0], [2.06897, -0.551644, 0.0], [1.473006, -2.215386, 0.0]], 'elements': ['C', 'C', 'S', 'S', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",83.0,na
+cc-155,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-",155,C6H12O6,-0.24633,0.04291,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.269453, 0.732919, 0.245244], [0.0, -1.465838, 0.245244], [1.269453, 0.732919, 0.245244], [0.0, 1.465838, -0.245244], [-1.269453, -0.732919, -0.245244], [1.269453, -0.732919, -0.245244], [-2.45997, 1.420264, -0.075767], [0.0, -2.840528, -0.075767], [2.45997, 1.420264, -0.075767], [0.0, 2.840528, 0.075767], [-2.45997, -1.420264, 0.075767], [2.45997, -1.420264, 0.075767], [-1.255446, 0.724832, 1.347158], [0.0, -1.449665, 1.347158], [1.255446, 0.724832, 1.347158], [0.0, 1.449665, -1.347158], [-1.255446, -0.724832, -1.347158], [1.255446, -0.724832, -1.347158], [-2.537178, 1.46484, -1.042595], [0.0, -2.929681, -1.042595], [2.537178, 1.46484, -1.042595], [0.0, 2.929681, 1.042595], [-2.537178, -1.46484, 1.042595], [2.537178, -1.46484, 1.042595]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-156,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,156,C10H8,-0.21269,-0.03523,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.244773, 1.402543], [0.0, 2.433572, 0.708474], [0.0, 2.433572, -0.708474], [0.0, 1.244773, -1.402543], [0.0, -1.244773, -1.402543], [0.0, -2.433572, -0.708474], [0.0, -2.433572, 0.708474], [0.0, -1.244773, 1.402543], [0.0, 0.0, 0.71687], [0.0, 0.0, -0.71687], [0.0, 1.24203, 2.490214], [0.0, 3.378278, 1.245577], [0.0, 3.378278, -1.245577], [0.0, 1.24203, -2.490214], [0.0, -1.24203, -2.490214], [0.0, -3.378278, -1.245577], [0.0, -3.378278, 1.245577], [0.0, -1.24203, 2.490214]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",150.6,na
+cc-157,InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,157,C12H10,-0.22219,-0.02478,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.742863], [0.0, 0.0, -0.742863], [-0.396229, 1.138114, 1.465692], [0.396229, -1.138114, 1.465692], [-0.396229, -1.138114, -1.465692], [0.396229, 1.138114, -1.465692], [-0.39583, 1.138789, 2.859771], [0.39583, -1.138789, 2.859771], [-0.39583, -1.138789, -2.859771], [0.39583, 1.138789, -2.859771], [0.0, 0.0, 3.563652], [0.0, 0.0, -3.563652], [-0.732058, 2.020627, 0.928178], [0.732058, -2.020627, 0.928178], [-0.732058, -2.020627, -0.928178], [0.732058, 2.020627, -0.928178], [-0.714193, 2.028409, 3.397089], [0.714193, -2.028409, 3.397089], [-0.714193, -2.028409, -3.397089], [0.714193, 2.028409, -3.397089], [0.0, 0.0, 4.650326], [0.0, 0.0, -4.650326]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",182.0,na
+cc-158,InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,158,C6H4Cl2,-0.25149,-0.02411,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.700549, -0.026825], [0.0, -0.700549, -0.026825], [0.0, 1.394447, 1.185731], [0.0, -1.394447, 1.185731], [0.0, 0.69776, 2.392032], [0.0, -0.69776, 2.392032], [0.0, 1.613735, -1.517828], [0.0, -1.613735, -1.517828], [0.0, 2.479099, 1.169263], [0.0, -2.479099, 1.169263], [0.0, 1.247996, 3.328193], [0.0, -1.247996, 3.328193]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'Cl', 'Cl', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",33.0,na
+cc-159,"InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",159,C6H14,-0.30317,0.08557,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.203916, 0.0], [-1.53689, 0.18742, 0.0], [0.328362, 1.256487, 0.0], [0.582787, -0.461304, 1.264419], [0.582787, -0.461304, -1.264419], [0.242671, 0.239971, 2.584954], [0.242671, 0.239971, -2.584954], [-1.91337, -0.844616, 0.0], [-1.948014, 0.691404, 0.880972], [-1.948014, 0.691404, -0.880972], [0.242973, -1.506974, 1.307097], [0.242973, -1.506974, -1.307097], [1.67617, -0.502898, 1.161058], [1.67617, -0.502898, -1.161058], [0.754527, -0.242265, 3.425734], [0.754527, -0.242265, -3.425734], [0.555846, 1.291537, 2.56576], [-0.831072, 0.217251, 2.800599], [0.555846, 1.291537, -2.56576], [-0.831072, 0.217251, -2.800599]], 'elements': ['C', 'C', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-172.0,-132.5
+cc-160,"InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1",160,C5H10O,-0.24962,-0.02002,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.370788, -0.708199, 0.209427], [-0.085584, 0.081324, 0.387179], [1.06725, -0.669989, -0.322393], [2.463932, -0.147294, 0.029626], [-0.251909, 1.536347, -0.054552], [-2.408294, -0.267856, -0.233712], [-1.300511, -1.776519, 0.523969], [0.127213, 0.04454, 1.470529], [1.010582, -1.73643, -0.061903], [0.911482, -0.6104, -1.408378], [3.236933, -0.740277, -0.471685], [2.598701, 0.89543, -0.276621], [2.646509, -0.205329, 1.109754], [-0.442005, 1.593843, -1.131884], [-1.103504, 2.001038, 0.4508], [0.643548, 2.123816, 0.169388]], 'elements': ['C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-161,"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",161,C3H5Cl3,-0.29162,-0.02862,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.436776, 0.577591, 0.0], [-0.299728, 0.275542, 1.306417], [-0.299728, 0.275542, -1.306417], [0.707781, 2.396069, 0.0], [-0.299728, -1.482753, -1.735406], [-0.299728, -1.482753, 1.735406], [1.430989, 0.128184, 0.0], [0.192168, 0.788369, -2.132221], [0.192168, 0.788369, 2.132221], [-1.340397, 0.601725, -1.251095], [-1.340397, 0.601725, 1.251095]], 'elements': ['C', 'C', 'C', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-183.2592,na
+cc-162,"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",162,C5H10O,-0.24247,-0.00827,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.284568], [0.0, 0.0, 0.067524], [0.0, 1.298594, -0.73509], [0.0, -1.298594, -0.73509], [0.0, 2.554754, 0.133876], [0.0, -2.554754, 0.133876], [0.872527, 1.282018, -1.405006], [-0.872527, 1.282018, -1.405006], [-0.872527, -1.282018, -1.405006], [0.872527, -1.282018, -1.405006], [0.0, 3.455926, -0.488233], [-0.880739, 2.581105, 0.782344], [0.880739, 2.581105, 0.782344], [0.0, -3.455926, -0.488233], [0.880739, -2.581105, 0.782344], [-0.880739, -2.581105, 0.782344]], 'elements': ['O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-253.4,na
+cc-163,"InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",163,NH(CH3)CONH(CH3),-0.2395,0.06043,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.10065], [0.0, 0.0, 1.325678], [0.0, 1.161777, -0.658619], [0.0, -1.161777, -0.658619], [-0.232312, 2.434859, 0.007109], [0.232312, -2.434859, 0.007109], [-0.381183, 1.079638, -1.592715], [0.381183, -1.079638, -1.592715], [0.127702, 3.246858, -0.631698], [-0.127702, -3.246858, -0.631698], [0.327788, 2.43906, 0.942823], [-0.327788, -2.43906, 0.942823], [-1.291593, 2.608944, 0.244608], [1.291593, -2.608944, 0.244608]], 'elements': ['C', 'O', 'N', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-221.58,na
+cc-164,"InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3",164,C4H6O2,-0.27277,-0.04405,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-3.032276, -0.899254, -0.002161], [-2.421842, 0.538351, -0.88815], [-2.423564, 0.535089, 0.890144], [-2.303183, -0.088417, -5e-05], [-1.016927, -0.725237, 8.3e-05], [-0.060533, 1.327737, -1.1e-05], [0.043607, 0.117377, 2.1e-05], [1.239718, -1.729668, -0.000105], [1.317032, -0.646467, -4e-05], [3.432897, -0.55427, -3e-05], [2.529887, 1.072685, 8.4e-05], [2.491688, -0.012981, 8e-06]], 'elements': ['H', 'H', 'H', 'C', 'O', 'O', 'C', 'H', 'C', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-333.0045,na
+cc-165,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",165,C6H12,-0.3047,0.08408,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.704648, -0.002009, -1.463027], [0.761358, -0.000507, -0.362772], [0.191437, -2.138064, -0.347713], [0.165926, -1.340718, 1.226962], [-0.055083, -1.1979, 0.159359], [0.190019, 2.136585, -0.355204], [0.169406, 1.346082, 1.222766], [-0.054756, 1.198494, 0.156503], [-1.92244, 1.161881, -0.977083], [-2.171988, 1.192945, 0.76118], [-1.532562, 0.780207, -0.026386], [-2.176293, -1.197921, 0.751099], [-1.9147, -1.157774, -0.985332], [-1.531919, -0.780517, -0.029946], [2.756259, 0.884776, -0.331892], [2.756287, -0.885651, -0.329864], [2.331001, 0.001267, 1.144081], [2.233034, -1.1e-05, 0.050579]], 'elements': ['H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-106.692,na
+cc-166,"InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2",166,C5H10O,-0.25721,0.07393,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.169648, 1.265942, -0.634624], [-1.777862, 1.120788, 1.072166], [-1.476686, 0.794354, 0.06949], [-2.069141, -1.112053, -0.8866], [-1.992377, -1.19165, 0.864213], [-1.501552, -0.764855, -0.017166], [0.266488, -1.415022, -1.145985], [0.20053, -2.110445, 0.474659], [-0.020053, -1.210073, -0.107132], [0.263327, 2.153465, 0.251627], [0.186705, 1.256917, -1.275647], [-0.01263, 1.191565, -0.197974], [0.78829, 0.049865, 1.46032], [0.791337, 0.004579, 0.356968], [2.615888, 0.67301, 0.19883], [2.125663, -0.09803, -0.125509]], 'elements': ['H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-242.5883,na
+cc-167,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,167,C4H6O2,-0.26519,0.01231,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.334027, 2.041984, -0.438804], [1.57621, 0.792941, -1.293779], [1.839127, -1.485654, -0.528023], [-0.013831, 1.524079, 1.219518], [0.02679, 1.209471, 0.168681], [2.236602, 1.143668, 0.311844], [1.406726, 0.6693, -0.218767], [1.546579, -1.031675, 1.167993], [1.269487, -0.82287, 0.127201], [-2.08914, -0.028882, -0.071831], [-0.889452, -0.001557, 0.003249], [-0.127356, -1.135043, -0.043286]], 'elements': ['H', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'O', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-366.5,na
+cc-168,InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2,168,C2H4CO3,-0.30535,0.02296,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.864493], [0.0, 0.0, 2.052636], [0.0, 1.133691, 0.048653], [0.0, -1.133691, 0.048653], [0.181533, 0.749742, -1.281942], [-0.181533, -0.749742, -1.281942], [-0.469575, 1.347292, -1.925169], [1.225443, 0.919224, -1.576427], [0.469575, -1.347292, -1.925169], [-1.225443, -0.919224, -1.576427]], 'elements': ['C', 'O', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-503.0,na
+cc-170,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",170,C5H7N,-0.19921,0.04695,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.074153, -1e-06, 0.027106], [2.46523, -0.886221, -0.480345], [2.465172, 0.886601, -0.479716], [2.43467, -0.000355, 1.063532], [-1.491759, 0.711761, 0.016349], [-2.356084, 1.362362, 0.022533], [-1.491756, -0.711764, 0.016348], [-2.356079, -1.362368, 0.022533], [-0.175217, -1.119584, -0.0145], [0.263214, -2.107866, -0.023405], [-0.175222, 1.119583, -0.0145], [0.263209, 2.107866, -0.023406], [0.625639, 1e-06, -0.040934]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",103.1356,na
+cc-171,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",171,CH3COC6H5,-0.24701,-0.05419,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.650911, 2.222715, 0.0], [0.225702, 1.694157, 0.0], [0.0, 0.212018, 0.0], [-0.719875, 2.46805, 0.0], [1.051132, -0.717183, 0.0], [-1.32405, -0.255174, 0.0], [0.782711, -2.085994, 0.0], [-1.591809, -1.620194, 0.0], [-0.537617, -2.539084, 0.0], [1.619574, 3.313459, 0.0], [2.200502, 1.875483, 0.883211], [2.200502, 1.875483, -0.883211], [2.08265, -0.378242, 0.0], [-2.12431, 0.477652, 0.0], [1.603562, -2.79797, 0.0], [-2.619963, -1.97196, 0.0], [-0.745404, -3.605868, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-86.7,na
+cc-173,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,173,C6H5NO2,-0.27896,-0.08918,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.244495], [0.0, 1.220914, -0.42749], [0.0, 1.212348, -1.820881], [0.0, 0.0, -2.51626], [0.0, -1.212348, -1.820881], [0.0, -1.220914, -0.42749], [0.0, 0.0, 1.717834], [0.0, -1.089681, 2.289646], [0.0, 1.089681, 2.289646], [0.0, 2.142946, 0.140538], [0.0, 2.153116, -2.36327], [0.0, 0.0, -3.602665], [0.0, -2.153116, -2.36327], [0.0, -2.142946, 0.140538]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",68.53,na
+cc-174,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",174,C6H5CH2CH3,-0.23577,0.00521,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.234066, 0.49189, 0.0], [-0.235755, -0.227417, 1.202694], [-0.235755, -1.622972, 1.205864], [-0.23504, -2.326339, 0.0], [-0.235755, -1.622972, -1.205864], [-0.235755, -0.227417, -1.202694], [-0.191962, 2.006465, 0.0], [1.2425, 2.564836, 0.0], [-0.241426, 0.313344, 2.147099], [-0.241074, -2.160911, 2.150627], [-0.238776, -3.413125, 0.0], [-0.241074, -2.160911, -2.150627], [-0.241426, 0.313344, -2.147099], [-0.72643, 2.3882, -0.879204], [-0.72643, 2.3882, 0.879204], [1.794763, 2.227163, 0.884242], [1.794763, 2.227163, -0.884242], [1.236638, 3.661098, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",29.8,na
+cc-175,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,175,C6H5CHO,-0.25518,-0.06288,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.575201, 0.0], [-1.038741, -0.368819, 0.0], [-0.740755, -1.727047, 0.0], [0.594, -2.150272, 0.0], [1.631367, -1.215173, 0.0], [1.333417, 0.146843, 0.0], [-0.307898, 2.023334, 0.0], [-1.428961, 2.49466, 0.0], [0.586528, 2.686273, 0.0], [-2.064056, -0.011353, 0.0], [-1.542185, -2.460796, 0.0], [0.824074, -3.212535, 0.0], [2.665617, -1.547912, 0.0], [2.133372, 0.88464, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-37.2,na
+cc-176,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",176,C6H5OCH3,-0.21516,0.00404,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.529527, 0.0], [0.93003, -0.516615, 0.0], [0.476485, -1.839892, 0.0], [-0.885381, -2.13065, 0.0], [-1.807674, -1.078076, 0.0], [-1.37337, 0.242243, 0.0], [0.324914, 1.857312, 0.0], [1.697363, 2.21148, 0.0], [1.995493, -0.316494, 0.0], [1.205593, -2.646189, 0.0], [-1.227946, -3.161314, 0.0], [-2.874143, -1.288208, 0.0], [-2.074813, 1.070916, 0.0], [1.726217, 3.302805, 0.0], [2.212781, 1.835944, 0.894359], [2.212781, 1.835944, -0.894359]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-76.69,na
+cc-177,"InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2",177,C14H14,-0.23203,0.00185,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.837034, -1.741544, -1.490554], [1.837034, 1.741544, -1.490554], [1.626179, 0.859202, -0.427501], [0.707239, 3.485774, -0.262374], [-1.378197, -3.05822, -1.411849], [1.378197, 3.05822, -1.411849], [-1.626179, -0.859202, -0.427501], [-0.707239, -3.485774, -0.262374], [-0.956299, -1.274744, 0.731347], [0.956299, 1.274744, 0.731347], [0.500514, 2.600461, 0.797215], [-0.500514, -2.600461, 0.797215], [-0.707239, -0.319642, 1.882375], [0.707239, 0.319642, 1.882375], [-2.361465, -1.398579, -2.37932], [2.361465, 1.398579, -2.37932], [-1.544263, -3.746716, -2.236716], [1.544263, 3.746716, -2.236716], [-1.984127, 0.165329, -0.498827], [1.984127, -0.165329, -0.498827], [0.350408, 4.51042, -0.188108], [-0.350408, -4.51042, -0.188108], [-0.015805, 2.944535, 1.692002], [0.015805, -2.944535, 1.692002], [1.457062, -0.480423, 1.867418], [-1.457062, 0.480423, 1.867418], [-0.836824, -0.855498, 2.831593], [0.836824, 0.855498, 2.831593]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-178,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+,178,C12H10N2,-0.22481,-0.0797,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.003788, 0.630253, 0.0], [0.003788, -0.630253, 0.0], [1.280906, 1.232967, 0.0], [-1.280906, -1.232967, 0.0], [1.287987, 2.634185, 0.0], [-1.287987, -2.634185, 0.0], [2.496121, 0.526503, 0.0], [-2.496121, -0.526503, 0.0], [2.496121, 3.329712, 0.0], [-2.496121, -3.329712, 0.0], [3.697009, 1.225935, 0.0], [-3.697009, -1.225935, 0.0], [3.702145, 2.626943, 0.0], [-3.702145, -2.626943, 0.0], [0.334483, 3.153777, 0.0], [-0.334483, -3.153777, 0.0], [2.470109, -0.557386, 0.0], [-2.470109, 0.557386, 0.0], [2.497128, 4.416208, 0.0], [-2.497128, -4.416208, 0.0], [4.637953, 0.681887, 0.0], [-4.637953, -0.681887, 0.0], [4.646046, 3.165536, 0.0], [-4.646046, -3.165536, 0.0]], 'elements': ['N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",405.5,na
+cc-179,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",179,C9H12,-0.23507,0.00543,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.389965, -0.749987, 1.203705], [0.389965, -2.146827, 1.206926], [0.389563, -2.850956, 0.0], [0.389965, -2.146827, -1.206926], [0.389965, -0.749987, -1.203705], [0.388684, -0.030211, 0.0], [0.347929, 1.4855, 0.0], [-1.086109, 2.053294, 0.0], [-1.119098, 3.586295, 0.0], [0.395427, -0.209738, 2.148861], [0.39505, -2.684731, 2.152202], [0.393366, -3.938167, 0.0], [0.39505, -2.684731, -2.152202], [0.395427, -0.209738, -2.148861], [0.88222, 1.8683, 0.879792], [0.88222, 1.8683, -0.879792], [-1.622635, 1.669563, -0.877679], [-1.622635, 1.669563, 0.877679], [-2.148664, 3.962134, 0.0], [-0.614902, 3.993739, 0.884958], [-0.614902, 3.993739, -0.884958]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",7.82,na
+cc-180,InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,180,C6H4O2,-0.27059,-0.12999,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.445206], [0.0, 0.0, -1.445206], [0.0, 1.269268, 0.671539], [0.0, -1.269268, 0.671539], [0.0, -1.269268, -0.671539], [0.0, 1.269268, -0.671539], [0.0, 0.0, 2.670087], [0.0, 0.0, -2.670087], [0.0, 2.182829, 1.259613], [0.0, -2.182829, 1.259613], [0.0, -2.182829, -1.259613], [0.0, 2.182829, -1.259613]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-120.0,na
+cc-181,InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,181,CH2BrCH2Br,-0.28218,-0.03176,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.496773, 0.568761, 0.0], [-0.496773, -0.568761, 0.0], [-0.496773, 2.284736, 0.0], [0.496773, -2.284736, 0.0], [1.118832, 0.576231, 0.893526], [1.118832, 0.576231, -0.893526], [-1.118832, -0.576231, 0.893526], [-1.118832, -0.576231, -0.893526]], 'elements': ['C', 'C', 'Br', 'Br', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-183,"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3",183,CH3CH2CH2Br,-0.26721,0.00412,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.851619, 0.0], [1.511682, 0.681373, 0.0], [2.227802, 2.039225, 0.0], [-0.930834, -0.900758, 0.0], [-0.36127, 1.367737, 0.890749], [-0.36127, 1.367737, -0.890749], [1.808202, 0.098002, 0.879297], [1.808202, 0.098002, -0.879297], [3.314373, 1.901157, 0.0], [1.96703, 2.630299, -0.886009], [1.96703, 2.630299, 0.886009]], 'elements': ['C', 'C', 'C', 'Br', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-184,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",184,CH3CH2CH2CH3,-0.31746,0.09488,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.767102, 0.0], [0.0, -0.767102, 0.0], [-1.407811, 1.371824, 0.0], [1.407811, -1.371824, 0.0], [0.554268, 1.127956, 0.878287], [0.554268, 1.127956, -0.878287], [-0.554268, -1.127956, 0.878287], [-0.554268, -1.127956, -0.878287], [-1.373674, 2.467358, 0.0], [1.373674, -2.467358, 0.0], [-1.974527, 1.056081, -0.884726], [-1.974527, 1.056081, 0.884726], [1.974527, -1.056081, -0.884726], [1.974527, -1.056081, 0.884726]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-125.79,-98.53
+cc-186,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",186,CH2CHCH2CH3,-0.24989,0.02595,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.729045, -0.247162, -0.294257], [0.540479, 0.521723, 0.307424], [-0.723154, -0.295732, 0.339989], [-1.861774, 0.017392, -0.278988], [-0.671136, -1.22231, 0.915802], [1.527195, -0.527946, -1.333854], [2.640824, 0.360628, -0.275398], [1.929799, -1.168173, 0.266399], [0.800204, 0.827838, 1.331882], [0.366719, 1.444449, -0.260552], [-1.960713, 0.92811, -0.866988], [-2.740475, -0.619927, -0.222299]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-0.5,20.4
+cc-187,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",187,CH2CHCHCH2,-0.22903,-0.02248,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.728803, 0.0], [0.0, -0.728803, 0.0], [1.107334, 1.484317, 0.0], [-1.107334, -1.484317, 0.0], [-0.978062, 1.211001, 0.0], [0.978062, -1.211001, 0.0], [1.060798, 2.569146, 0.0], [2.10004, 1.039254, 0.0], [-1.060798, -2.569146, 0.0], [-2.10004, -1.039254, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",109.2,124.5
+cc-189,"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3",189,CHCCH2CH3,-0.25792,0.05706,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.334519, -1.466951, 0.0], [0.739919, -0.415662, 0.0], [0.0, 0.847985, 0.0], [-1.527617, 0.651735, 0.0], [1.862531, -2.393118, 0.0], [0.294676, 1.440053, 0.877209], [0.294676, 1.440053, -0.877209], [-2.035352, 1.622281, 0.0], [-1.848728, 0.094046, -0.88532], [-1.848728, 0.094046, 0.88532]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",165.2,178.9
+cc-190,"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2",190,CH2CHCHO,-0.25713,-0.065,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.147056, -0.748783, 0.0], [0.0, 0.718842, 0.0], [1.208254, 1.293566, 0.0], [-1.214594, -1.329223, 0.0], [0.814668, -1.310881, 0.0], [-0.920488, 1.298298, 0.0], [1.33903, 2.371569, 0.0], [2.11636, 0.69305, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-84.0,-74.0
+cc-191,"InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2",191,C3H5Cl,-0.27382,-0.01672,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.233093, -0.202506, -0.30915], [1.141114, -0.124621, 0.452217], [-0.026454, 0.746537, 0.128515], [-1.554102, -0.240761, -0.110565], [2.324849, 0.356427, -1.237981], [3.078102, -0.825693, -0.030724], [1.067629, -0.701618, 1.372412], [-0.263091, 1.438252, 0.940464], [0.125718, 1.309106, -0.794059]], 'elements': ['C', 'C', 'C', 'Cl', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-5.6,na
+cc-192,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,192,CH2ClCH2Cl,-0.30678,-0.00612,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.75914, 0.0], [0.0, -0.75914, 0.0], [-1.713444, 1.356975, 0.0], [1.713444, -1.356975, 0.0], [0.483848, 1.160249, 0.891132], [0.483848, 1.160249, -0.891132], [-0.483848, -1.160249, 0.891132], [-0.483848, -1.160249, -0.891132]], 'elements': ['C', 'C', 'Cl', 'Cl', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-132.0,-120.1
+cc-194,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",194,CH2ClCH2OH,-0.28176,0.01985,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.984363, -0.551383, 0.0], [0.0, 0.609515, 0.0], [-1.702791, -0.005315, 0.0], [2.277703, 0.039228, 0.0], [0.816282, -1.17581, 0.889867], [0.816282, -1.17581, -0.889867], [0.127095, 1.227113, 0.890271], [0.127095, 1.227113, -0.890271], [2.932887, -0.674863, 0.0]], 'elements': ['C', 'C', 'Cl', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-195,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",195,NH2CH2CH2CH3,-0.22776,0.08289,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.429583, 1.302724, 0.0], [0.0, 0.750665, 0.0], [-0.053452, -0.785777, 0.0], [-1.38937, -1.390069, 0.0], [1.43734, 2.398387, 0.0], [1.98437, 0.966149, 0.884539], [1.98437, 0.966149, -0.884539], [-0.543141, 1.126603, 0.879699], [-0.543141, 1.126603, -0.879699], [0.485509, -1.168243, -0.87752], [0.485509, -1.168243, 0.87752], [-1.911004, -1.061299, -0.812436], [-1.911004, -1.061299, 0.812436]], 'elements': ['C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-70.1,-42.4
+cc-196,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,196,C2H8N2,-0.21553,0.07901,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.397379, 0.660381, 0.0], [-0.397379, -0.660381, 0.0], [-0.397379, 1.891547, 0.0], [0.397379, -1.891547, 0.0], [1.012602, -1.901692, 0.813334], [1.012602, -1.901692, -0.813334], [-1.012602, 1.901692, 0.813334], [-1.012602, 1.901692, -0.813334], [-1.057049, -0.684346, -0.878972], [-1.057049, -0.684346, 0.878972], [1.057049, 0.684346, -0.878972], [1.057049, 0.684346, 0.878972]], 'elements': ['C', 'C', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-17.02888,na
+cc-197,"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2",197,C3H6O,-0.25437,0.01353,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.588417, 0.4558, 0.27679], [-0.669604, -0.360658, 0.247003], [-1.841943, 0.074955, -0.211833], [1.633582, -0.306685, -0.326349], [0.428253, 1.412567, -0.245845], [0.842143, 0.693277, 1.325068], [-0.575129, -1.367763, 0.652158], [-2.734194, -0.544519, -0.183641], [-1.956817, 1.072228, -0.632083], [2.465861, 0.167107, -0.176623]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-123.6372,na
+cc-198,"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",198,C3H4O,-0.25899,0.0264,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.656379, -0.510645, 0.0], [0.0, 0.795798, 0.0], [0.516575, 1.885913, 0.0], [0.328259, -1.540307, 0.0], [-1.310405, -0.581724, 0.885509], [-1.310405, -0.581724, -0.885509], [0.980328, 2.846132, 0.0], [-0.146767, -2.386621, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-199,"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2",199,CH2ClCHO,-0.27762,-0.05155,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.029424, 0.662138, 0.123012], [1.171741, -0.343166, 0.165605], [-1.565355, -0.160139, -0.068669], [2.289655, -0.053174, -0.185831], [0.000225, 1.221287, 1.063997], [0.1741, 1.359127, -0.703699], [0.912483, -1.346489, 0.562017]], 'elements': ['C', 'C', 'Cl', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-201,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,201,C2H2O2,-0.26955,-0.1143,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.762505, 0.0], [0.0, -0.762505, 0.0], [1.007788, 1.225889, 0.0], [-1.007788, -1.225889, 0.0], [-1.030815, 1.395065, 0.0], [1.030815, -1.395065, 0.0]], 'elements': ['C', 'C', 'H', 'H', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-212.0,-206.4
+cc-202,"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+",202,CH3CHNOH,-0.24866,0.00971,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.296996, 1.31, 0.0], [0.0, 0.563296, 0.0], [0.001357, -0.712957, 0.0], [1.318043, -1.215246, 0.0], [1.17148, -2.174095, 0.0], [-2.138498, 0.612247, 0.0], [-1.373898, 1.958371, 0.882378], [-1.373898, 1.958371, -0.882378], [0.942941, 1.11799, 0.0]], 'elements': ['C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-22.55,na
+cc-203,"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2-",203,CH3CHNOH,-0.24866,0.00971,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.296996, 1.31, 0.0], [0.0, 0.563296, 0.0], [0.001357, -0.712957, 0.0], [1.318043, -1.215246, 0.0], [1.17148, -2.174095, 0.0], [-2.138498, 0.612247, 0.0], [-1.373898, 1.958371, 0.882378], [-1.373898, 1.958371, -0.882378], [0.942941, 1.11799, 0.0]], 'elements': ['C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-204,"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3",204,CH3OCHO,-0.28361,0.00548,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.364585, 0.411656, 0.0], [0.0, 0.875021, 0.0], [-0.931566, -0.090802, 0.0], [-0.721448, -1.279024, 0.0], [1.977584, 1.312797, 0.0], [1.562211, -0.190538, 0.890501], [1.562211, -0.190538, -0.890501], [-1.928533, 0.375182, 0.0]], 'elements': ['C', 'O', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-352.4,na
+cc-205,"InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",205,C6H14,-0.30444,0.08741,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.84609, -0.212404, 0.150468], [3.681674, 0.405986, -0.197102], [2.904915, -0.266831, 1.244627], [2.998039, -1.227014, -0.238271], [-1.451824, 1.379575, 0.195295], [-0.73865, 2.148549, -0.120338], [-2.442521, 1.68114, -0.165383], [-1.483873, 1.38356, 1.293136], [1.498719, 0.359646, -0.303758], [1.402204, 1.388173, 0.067352], [1.482538, 0.42793, -1.401203], [0.305152, -0.483065, 0.166566], [0.294123, -0.515133, 1.267402], [-1.07522, -0.013085, -0.333952], [-1.027975, 0.045066, -1.432869], [-2.15882, -1.038051, 0.033641], [-1.925814, -2.029707, -0.372565], [-2.249893, -1.138293, 1.123261], [-3.139671, -0.738057, -0.354224], [0.460324, -1.521069, -0.163386]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-174.6,-135.3
+cc-206,"InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3",206,C4H10O2,-0.25546,0.06881,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.164951, 1.326643, -0.270117], [2.007752, 1.703596, 0.026279], [-2.677706, -0.35249, -0.169191], [-3.431077, 0.236357, -0.013968], [2.20907, -0.869726, -0.044942], [2.258951, -0.99604, -1.132044], [3.159165, -0.434911, 0.292046], [2.115127, -1.858799, 0.418123], [1.032647, 0.032419, 0.330914], [1.003745, 0.139729, 1.429813], [-0.305643, -0.534855, -0.137436], [-0.446784, -1.531362, 0.299443], [-0.285588, -0.657164, -1.227534], [-1.497481, 0.335781, 0.241368], [-1.500559, 0.508911, 1.3315], [-1.41024, 1.31474, -0.248625]], 'elements': ['O', 'H', 'O', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-433.044,na
+cc-207,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",207,C4H6O2,-0.27046,-0.04111,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.099921, -0.377169, 0.0], [0.0, 0.605529, 0.0], [1.30184, 0.288772, 0.0], [2.422453, 1.281083, 0.0], [-0.680843, -1.673115, 0.0], [-2.279415, -0.083198, 0.0], [-0.335284, 1.639156, 0.0], [1.58026, -0.763748, 0.0], [2.056861, 2.312495, 0.0], [3.065041, 1.140436, 0.87943], [3.065041, 1.140436, -0.87943], [-1.496081, -2.20756, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-208,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",208,CH3NHCH2COOH,-0.25271,0.01802,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.200974, 0.253354, -0.321908], [2.538971, -0.06887, 0.181007], [0.163292, -0.724932, 0.017684], [-1.225722, -0.065996, 0.023453], [-1.175992, 1.274317, 0.109987], [-2.255204, -0.694544, -0.013405], [1.240231, 0.360729, -1.334243], [0.127873, -1.609341, -0.63258], [2.919561, -1.044417, -0.161584], [3.239578, 0.70838, -0.138519], [0.348296, -1.085871, 1.037143], [2.518756, -0.076212, 1.275733], [-0.210797, 1.493862, 0.101889]], 'elements': ['N', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-367.24,na
+cc-209,InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H,209,C4H2O3,-0.29928,-0.11713,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.971933], [0.0, 1.131884, 0.158827], [0.0, -1.131884, 0.158827], [0.0, 2.24557, 0.599777], [0.0, -2.24557, 0.599777], [0.0, 0.667809, -1.258265], [0.0, -0.667809, -1.258265], [0.0, 1.361039, -2.089316], [0.0, -1.361039, -2.089316]], 'elements': ['O', 'C', 'C', 'O', 'O', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-210,InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1,210,C3Cl3N3,-0.31999,-0.08922,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.282109, 0.0], [1.110339, -0.641054, 0.0], [-1.110339, -0.641054, 0.0], [0.0, -1.373742, 0.0], [-1.189696, 0.686871, 0.0], [1.189696, 0.686871, 0.0], [0.0, 3.014634, 0.0], [2.61075, -1.507317, 0.0], [-2.61075, -1.507317, 0.0]], 'elements': ['C', 'C', 'C', 'N', 'N', 'N', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-211,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",211,C3H3N3O3,-0.28622,-0.01964,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.245985, 0.71937, 0.0], [-1.245985, 0.71937, 0.0], [0.0, -1.43874, 0.0], [0.0, 1.340049, 0.0], [-1.160516, -0.670024, 0.0], [1.160516, -0.670024, 0.0], [2.295157, 1.32511, 0.0], [-2.295157, 1.32511, 0.0], [0.0, -2.650219, 0.0], [0.0, 2.35241, 0.0], [-2.037247, -1.176205, 0.0], [2.037247, -1.176205, 0.0]], 'elements': ['C', 'C', 'C', 'N', 'N', 'N', 'O', 'O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-212,InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,212,C6H5Br,-0.24189,-0.01258,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.810473], [0.0, 0.0, -0.103536], [0.0, 1.215814, -0.78477], [0.0, -1.215814, -0.78477], [0.0, 1.207871, -2.180899], [0.0, -1.207871, -2.180899], [0.0, 0.0, -2.881076], [0.0, 2.14995, -0.233256], [0.0, -2.14995, -0.233256], [0.0, 2.152147, -2.718509], [0.0, -2.152147, -2.718509], [0.0, 0.0, -3.967332]], 'elements': ['Br', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",105.4,na
+cc-213,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",213,C6H5CH3,-0.23535,0.00535,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.003994, 0.913862, 0.0], [0.007465, 0.194349, 1.202365], [0.007465, -1.201162, 1.205401], [0.006693, -1.905032, 0.0], [0.007465, -1.201162, -1.205401], [0.007465, 0.194349, -1.202365], [-0.028819, 2.425335, 0.0], [0.01198, 0.73458, 2.146846], [0.012433, -1.738507, 2.15043], [0.00987, -2.991791, 0.0], [0.012433, -1.738507, -2.15043], [0.01198, 0.73458, -2.146846], [-1.060833, 2.801349, 0.0], [0.465886, 2.837528, 0.886056], [0.465886, 2.837528, -0.886056]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",50.0,na
+cc-214,InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,214,C6H5Cl,-0.24644,-0.01255,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 2.265056], [0.0, 0.0, 0.503704], [0.0, 1.215949, -0.178697], [0.0, -1.215949, -0.178697], [0.0, 1.207407, -1.574593], [0.0, -1.207407, -1.574593], [0.0, 0.0, -2.275311], [0.0, 2.149166, 0.374506], [0.0, -2.149166, 0.374506], [0.0, 2.151563, -2.112211], [0.0, -2.151563, -2.112211], [0.0, 0.0, -3.361417]], 'elements': ['Cl', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",54.42,na
+cc-215,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",215,C6H13N,-0.22631,0.0841,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.887693, 0.012901, 0.286311], [1.184661, -1.257636, -0.215855], [-0.305284, -1.27092, 0.161019], [-1.036856, -0.012992, -0.328865], [-0.322105, 1.256474, 0.177925], [1.167519, 1.278464, -0.203012], [-2.459178, -0.103355, 0.031263], [2.935748, 0.021713, -0.039452], [1.90253, 0.007907, 1.386477], [1.280112, -1.313355, -1.310408], [1.681067, -2.151012, 0.183844], [-0.80601, -2.157636, -0.244133], [-0.401441, -1.328613, 1.257444], [-0.996711, -0.008051, -1.429031], [-0.419815, 1.296368, 1.27464], [-0.830533, 2.148735, -0.214012], [1.650236, 2.176046, 0.204255], [1.259438, 1.345843, -1.297298], [-2.947984, 0.726925, -0.304831], [-2.546157, -0.079125, 1.048524]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-216,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,216,C6H10O,-0.23439,-0.01197,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.413554, 1.085933, 0.0], [0.158053, 0.501344, 1.286796], [0.158053, 0.501344, -1.286796], [0.158053, -1.042015, 1.26703], [0.158053, -1.042015, -1.26703], [0.829114, -1.591417, 0.0], [-1.263523, 1.956196, 0.0], [-0.40749, 0.903059, 2.132686], [1.196116, 0.856682, 1.380685], [-0.40749, 0.903059, -2.132686], [1.196116, 0.856682, -1.380685], [-0.879468, -1.401333, 1.31247], [0.658972, -1.421585, 2.165727], [-0.879468, -1.401333, -1.31247], [0.658972, -1.421585, -2.165727], [0.79148, -2.687807, 0.0], [1.89382, -1.314457, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-231.1,na
+cc-217,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",217,C6H5OH,-0.21894,0.00129,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.941181, 0.0], [-1.206007, 0.232678, 0.0], [-1.18949, -1.163187, 0.0], [0.020471, -1.857456, 0.0], [1.22065, -1.140142, 0.0], [1.218221, 0.252584, 0.0], [0.05157, 2.309356, 0.0], [-0.853659, 2.657168, 0.0], [-2.152712, 0.770845, 0.0], [-2.131205, -1.705851, 0.0], [0.029855, -2.943382, 0.0], [2.169774, -1.669836, 0.0], [2.142308, 0.822272, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-96.36,na
+cc-218,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",218,C5H5NO,-0.23532,-0.02259,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.20694, -1.161784, 0.0], [-1.181856, 0.172973, 0.0], [0.0, 0.924138, 0.0], [1.220424, 0.244353, 0.0], [1.196697, -1.146499, 0.0], [-0.035125, -1.80651, 0.0], [0.013676, 2.288487, 0.0], [-2.14913, 0.680647, 0.0], [2.148681, 0.807427, 0.0], [2.122484, -1.714576, 0.0], [-0.082677, -2.893457, 0.0], [-0.901028, 2.613818, 0.0]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-43.7,na
+cc-219,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",219,C5H5NO,-0.23469,-0.02152,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.18397, 0.298279, 0.0], [0.0, 0.904321, 0.0], [1.230487, 0.228859, 0.0], [1.196666, -1.157809, 0.0], [-0.038176, -1.819889, 0.0], [-1.191834, -1.044701, 0.0], [0.004045, 2.258623, 0.0], [2.157579, 0.791231, 0.0], [2.124542, -1.723604, 0.0], [-0.099717, -2.903151, 0.0], [-2.17584, -1.509865, 0.0], [-0.933999, 2.52377, 0.0]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-220,"InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",220,CH2CHCH2CH2CH3,-0.24896,0.02656,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.484995, -0.216258, -0.304134], [1.419317, 0.341356, 0.271619], [0.074107, -0.313591, 0.433402], [-1.056929, 0.448894, -0.28265], [-2.431531, -0.196487, -0.079451], [3.43013, 0.312561, -0.397326], [2.454733, -1.228824, -0.702665], [1.498093, 1.36087, 0.655063], [0.117632, -1.345382, 0.059528], [-0.172974, -0.378657, 1.504737], [-1.080402, 1.485922, 0.080529], [-0.825965, 0.504901, -1.354501], [-3.21582, 0.364728, -0.600024], [-2.446954, -1.224415, -0.462091], [-2.698227, -0.235187, 0.984026]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-22.3,na
+cc-222,"InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",222,CH2ClCH2CH2CH3,-0.28889,0.02797,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.19156, -0.990585, 0.0], [0.728556, -1.33182, 0.888193], [0.728556, -1.33182, -0.888193], [0.0, 0.519795, 0.0], [-0.587238, 0.809403, 0.880446], [-0.587238, 0.809403, -0.880446], [1.344479, 1.26389, 0.0], [1.930805, 0.961151, -0.878948], [1.930805, 0.961151, 0.878948], [1.174034, 2.786579, 0.0], [0.621027, 3.123272, -0.885053], [0.621027, 3.123272, 0.885053], [2.14527, 3.293588, 0.0], [-1.39953, -1.876216, 0.0]], 'elements': ['C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-154.63,na
+cc-223,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",223,C(NH2)H2CH2CH2CH3,-0.2271,0.08285,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.550806, 0.413382, 0.0], [1.343445, -0.419182, 0.0], [0.0, 0.328609, 0.0], [-1.219185, -0.602685, 0.0], [-2.555704, 0.146653, 0.0], [2.537729, 1.030078, 0.812273], [2.537729, 1.030078, -0.812273], [1.394111, -1.077965, 0.877484], [1.394111, -1.077965, -0.877484], [-0.042859, 0.98895, -0.880046], [-0.042859, 0.98895, 0.880046], [-1.170101, -1.262609, 0.877906], [-1.170101, -1.262609, -0.877906], [-3.403946, -0.547514, 0.0], [-2.650396, 0.78828, 0.884718], [-2.650396, 0.78828, -0.884718]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-94.9768,na
+cc-224,"InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3",224,CH3CH2CH2CN,-0.31864,0.03548,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.616172, 0.389979, 0.0], [-1.461128, 0.505645, 0.0], [0.0, 0.633299, 0.0], [0.72041, -0.731438, 0.0], [2.242658, -0.569266, 0.0], [0.295598, 1.218296, 0.880406], [0.295598, 1.218296, -0.880406], [0.400986, -1.303298, 0.879043], [0.400986, -1.303298, -0.879043], [2.737073, -1.546385, 0.0], [2.585665, -0.021456, 0.886017], [2.585665, -0.021456, -0.886017]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",33.5,55.7
+cc-225,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,225,C3H2N2,-0.34952,-0.01616,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.839458], [0.0, 1.224242, 0.025998], [0.0, -1.224242, 0.025998], [0.882518, 0.0, 1.491842], [-0.882518, 0.0, 1.491842], [0.0, 2.202739, -0.595172], [0.0, -2.202739, -0.595172]], 'elements': ['C', 'C', 'C', 'H', 'H', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",266.3,na
+cc-226,"InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2",226,C3H8S2,-0.23782,0.01229,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.161411], [0.0, 1.2634, -0.704577], [0.0, -1.2634, -0.704577], [0.882209, 0.0, 0.812862], [-0.882209, 0.0, 0.812862], [0.0, 2.752815, 0.388605], [0.0, -2.752815, 0.388605], [0.0, 3.672569, -0.600241], [0.0, -3.672569, -0.600241], [0.888419, 1.287369, -1.343541], [-0.888419, 1.287369, -1.343541], [-0.888419, -1.287369, -1.343541], [0.888419, -1.287369, -1.343541]], 'elements': ['C', 'C', 'C', 'H', 'H', 'S', 'S', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-29.83192,na
+cc-227,"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",227,C3H8O2,-0.26651,0.09639,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.928092], [-0.720155, 0.544251, 1.555421], [0.720155, -0.544251, 1.555421], [0.775778, 0.887366, 0.16577], [-0.775778, -0.887366, 0.16577], [0.0, 1.827771, -0.565165], [0.0, -1.827771, -0.565165], [0.704382, 2.472993, -1.095451], [-0.704382, -2.472993, -1.095451], [-0.659957, 1.334193, -1.288601], [-0.615094, 2.44363, 0.109185], [0.659957, -1.334193, -1.288601], [0.615094, -2.44363, 0.109185]], 'elements': ['C', 'H', 'H', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-348.2,na
+cc-229,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",229,NH(C2H5)2,-0.21449,0.08864,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.017219, -0.279784, 0.0], [0.017219, 0.518848, 1.223014], [0.017219, 0.518848, -1.223014], [0.017219, -0.374109, 2.461851], [0.017219, -0.374109, -2.461851], [-0.806234, -0.882588, 0.0], [-0.833821, 1.227668, 1.273339], [0.926621, 1.134971, 1.215384], [-0.833821, 1.227668, -1.273339], [0.926621, 1.134971, -1.215384], [0.058452, 0.226596, 3.37718], [-0.892744, -0.986356, 2.508435], [0.877708, -1.050772, 2.446642], [0.058452, 0.226596, -3.37718], [-0.892744, -0.986356, -2.508435], [0.877708, -1.050772, -2.446642]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-230,"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3",230,C2H3OC2H5,-0.21648,0.04019,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.448594, -0.293539, 0.031248], [-2.49638, -1.372221, 0.13843], [-3.37701, 0.263014, -0.017038], [-1.282718, 0.347581, -0.052905], [-1.22441, 1.432073, -0.159223], [-0.084683, -0.3002, -0.035611], [1.069683, 0.534387, 0.076043], [1.051391, 1.068075, 1.037793], [1.062034, 1.287846, -0.726066], [2.300071, -0.34908, -0.026562], [2.303643, -1.09677, 0.772731], [2.318525, -0.872749, -0.98756], [3.209014, 0.256241, 0.058876]], 'elements': ['C', 'H', 'H', 'C', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-140.164,na
+cc-231,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",231,CH2CHOCHCH2,-0.21535,0.01961,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.327537], [0.0, 1.175279, -0.373216], [0.0, -1.175279, -0.373216], [0.0, 2.357754, 0.236805], [0.0, -2.357754, 0.236805], [0.0, 1.065495, -1.45739], [0.0, -1.065495, -1.45739], [0.0, 3.26667, -0.352584], [0.0, 2.440247, 1.318291], [0.0, -3.26667, -0.352584], [0.0, -2.440247, 1.318291]], 'elements': ['O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-12.67752,na
+cc-233,"InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3",233,HCOOC2H5,-0.28,0.00815,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.186054, -0.274705, 0.0], [0.69903, -0.571933, 0.0], [0.0, 0.699104, 0.0], [-1.339271, 0.629587, 0.0], [-1.999787, -0.380825, 0.0], [2.751021, -1.213162, 0.0], [2.470748, 0.299024, 0.887693], [2.470748, 0.299024, -0.887693], [0.390909, -1.13984, 0.883623], [0.390909, -1.13984, -0.883623], [-1.750915, 1.650872, 0.0]], 'elements': ['C', 'C', 'O', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-398.3168,na
+cc-234,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,234,C4H5N,-0.20153,0.05096,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.122465], [0.0, 0.0, 2.13046], [0.0, 1.125296, 0.331402], [0.0, -1.125296, 0.331402], [0.0, 0.71259, -0.983425], [0.0, -0.71259, -0.983425], [0.0, 2.113623, 0.767948], [0.0, -2.113623, 0.767948], [0.0, 1.360449, -1.849666], [0.0, -1.360449, -1.849666]], 'elements': ['N', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",108.2,124.8
+cc-235,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,235,C4H8O,-0.23738,0.08748,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.251468], [0.0, 1.172823, 0.430794], [0.0, -1.172823, 0.430794], [0.307551, 0.703723, -0.996846], [-0.307551, -0.703723, -0.996846], [-0.742985, -1.877279, 0.823329], [0.742985, 1.877279, 0.823329], [-0.987674, 1.657165, 0.48358], [0.987674, -1.657165, 0.48358], [1.391078, 0.645571, -1.155944], [-1.391078, -0.645571, -1.155944], [-0.112591, 1.365671, -1.76053], [0.112591, -1.365671, -1.76053]], 'elements': ['O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-184.2,-156.364
+cc-236,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,236,C4H4O,-0.22444,0.01966,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.16104], [0.0, 1.094976, 0.347461], [0.0, -1.094976, 0.347461], [0.0, 0.71788, -0.959938], [0.0, -0.71788, -0.959938], [0.0, 2.050143, 0.850052], [0.0, -2.050143, 0.850052], [0.0, 1.373845, -1.819349], [0.0, -1.373845, -1.819349]], 'elements': ['O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-34.7,-21.6
+cc-237,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,237,C4H8S,-0.21136,0.03795,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.33984, 2.177144, -0.511676], [0.02102, 1.706126, 1.169293], [0.050616, 1.345541, 0.136157], [-1.366262, 0.695653, -1.366737], [-2.131055, 1.303827, 0.109964], [-1.287418, 0.716867, -0.272659], [-2.131061, -1.303818, -0.10998], [-1.366281, -0.695646, 1.366729], [-1.287425, -0.716861, 0.272652], [0.021018, -1.706146, -1.169275], [0.339826, -2.177136, 0.511704], [0.050611, -1.345543, -0.136146], [1.319666, -2e-06, -3e-06]], 'elements': ['H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-34.1,-8.301
+cc-238,InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H,238,C4H4S,-0.23283,-0.0076,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.199812], [0.0, 1.243604, -0.011701], [0.0, -1.243604, -0.011701], [0.0, 0.71501, -1.272611], [0.0, -0.71501, -1.272611], [0.0, 2.28497, 0.280645], [0.0, -2.28497, 0.280645], [0.0, 1.319629, -2.173269], [0.0, -1.319629, -2.173269]], 'elements': ['S', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",114.9,127.177
+cc-239,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",239,C6H14,-0.30418,0.09276,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.394378, 2.913856, 0.0], [-1.394378, -2.913856, 0.0], [0.0, 0.766981, 0.0], [0.0, -0.766981, 0.0], [-1.405629, -1.381737, 0.0], [1.405629, 1.381737, 0.0], [-2.411268, -3.323095, 0.0], [2.411268, 3.323095, 0.0], [0.877373, 3.305721, 0.884676], [0.877373, 3.305721, -0.884676], [-0.877373, -3.305721, -0.884676], [-0.877373, -3.305721, 0.884676], [1.959211, 1.01963, -0.87796], [1.959211, 1.01963, 0.87796], [-1.959211, -1.01963, -0.87796], [-1.959211, -1.01963, 0.87796], [-0.553743, 1.13065, 0.878668], [-0.553743, 1.13065, -0.878668], [0.553743, -1.13065, -0.878668], [0.553743, -1.13065, 0.878668]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-166.9,-130.1
+cc-240,InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2,240,C4H8Cl2,-0.29449,0.01301,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.436093, -3.135855, 0.0], [-1.436093, 3.135855, 0.0], [-1.421418, 1.318488, 0.0], [1.421418, -1.318488, 0.0], [0.0, 0.76947, 0.0], [0.0, -0.76947, 0.0], [-1.975616, 1.007017, 0.88834], [-1.975616, 1.007017, -0.88834], [1.975616, -1.007017, -0.88834], [1.975616, -1.007017, 0.88834], [0.532036, 1.148273, -0.88123], [-0.532036, -1.148273, -0.88123], [-0.532036, -1.148273, 0.88123], [0.532036, 1.148273, 0.88123]], 'elements': ['Cl', 'Cl', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-183.4,na
+cc-241,"InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3",241,C5H9N,-0.31644,0.03653,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.409528, 0.0], [1.428948, 0.966406, 0.0], [1.466064, 2.497906, 0.0], [-0.021019, -1.133231, 0.0], [-2.463561, -2.101652, 0.0], [-1.380985, -1.68242, 0.0], [2.497038, 2.868224, 0.0], [-0.54445, 0.775557, 0.879442], [-0.54445, 0.775557, -0.879442], [1.967654, 0.58546, 0.879121], [1.967654, 0.58546, -0.879121], [0.96382, 2.906296, -0.88516], [0.96382, 2.906296, 0.88516], [0.507897, -1.520209, -0.880381], [0.507897, -1.520209, 0.880381]], 'elements': ['C', 'C', 'C', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",11.0876,na
+cc-242,InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2,242,C4H4N2,-0.33968,-0.00166,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.774965, 0.0], [0.0, -0.774965, 0.0], [-1.365484, 1.3074, 0.0], [1.365484, -1.3074, 0.0], [2.452501, -1.713259, 0.0], [-2.452501, 1.713259, 0.0], [0.530722, 1.151196, 0.881484], [0.530722, 1.151196, -0.881484], [-0.530722, -1.151196, 0.881484], [-0.530722, -1.151196, -0.881484]], 'elements': ['C', 'C', 'C', 'C', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",209.6602,na
+cc-243,"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2",243,C4H10O2,-0.26123,0.07373,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.286302, 2.77386, 0.0], [-1.286302, -2.77386, 0.0], [1.405144, 1.35502, 0.0], [-1.405144, -1.35502, 0.0], [0.0, 0.766204, 0.0], [0.0, -0.766204, 0.0], [2.180618, 3.14752, 0.0], [-2.180618, -3.14752, 0.0], [-0.533252, 1.148875, 0.88042], [-0.533252, 1.148875, -0.88042], [0.533252, -1.148875, 0.88042], [0.533252, -1.148875, -0.88042], [-1.956672, -1.001738, -0.887721], [-1.956672, -1.001738, 0.887721], [1.956672, 1.001738, -0.887721], [1.956672, 1.001738, 0.887721]], 'elements': ['O', 'O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-426.768,na
+cc-244,"InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3",244,C5H12S,-0.23238,0.02925,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.439297, 1.667869, 0.0], [-3.678608, 1.130571, 0.0], [-1.5036, 0.073389, 0.0], [-1.782075, -0.503458, 0.887713], [-1.782075, -0.503458, -0.887713], [0.0, 0.357738, 0.0], [0.25515, 0.962909, -0.880303], [0.25515, 0.962909, 0.880303], [0.83747, -0.928827, 0.0], [0.575453, -1.535756, 0.879273], [0.575453, -1.535756, -0.879273], [2.349189, -0.665996, 0.0], [2.610515, -0.058996, 0.878196], [2.610515, -0.058996, -0.878196], [3.182927, -1.951141, 0.0], [2.9685, -2.563049, 0.884848], [2.9685, -2.563049, -0.884848], [4.256369, -1.730759, 0.0]], 'elements': ['S', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-110.8342,na
+cc-245,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",245,C4H10O2,-0.25088,0.08584,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.346728, 1.1893, 0.0], [-1.346728, -1.1893, 0.0], [-1.471891, -2.594391, 0.0], [1.471891, 2.594391, 0.0], [0.0, 0.760895, 0.0], [0.0, -0.760895, 0.0], [2.54082, 2.824395, 0.0], [-2.54082, -2.824395, 0.0], [-1.008726, -3.045338, 0.892937], [-1.008726, -3.045338, -0.892937], [1.008726, 3.045338, 0.892937], [1.008726, 3.045338, -0.892937], [-0.536168, 1.132434, 0.88905], [-0.536168, 1.132434, -0.88905], [0.536168, -1.132434, 0.88905], [0.536168, -1.132434, -0.88905]], 'elements': ['O', 'O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-342.8,na
+cc-246,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,246,C6H12,-0.29195,0.08775,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, -1.467157, 0.229256], [-1.270595, 0.733579, 0.229256], [1.270595, 0.733579, 0.229256], [0.0, 1.467157, -0.229256], [-1.270595, -0.733579, -0.229256], [1.270595, -0.733579, -0.229256], [0.0, -1.535494, 1.327574], [-1.329777, 0.767747, 1.327574], [1.329777, 0.767747, 1.327574], [0.0, 1.535494, -1.327574], [-1.329777, -0.767747, -1.327574], [1.329777, -0.767747, -1.327574], [0.0, -2.498515, -0.146586], [-2.163777, 1.249257, -0.146586], [2.163777, 1.249257, -0.146586], [0.0, 2.498515, 0.146586], [-2.163777, -1.249257, 0.146586], [2.163777, -1.249257, 0.146586]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-123.1351,-83.8
+cc-248,"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",248,C6H10,-0.23346,0.0342,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.007647, -0.668471, 1.306093], [0.007647, 0.668471, 1.306093], [0.0, 1.503127, 0.047969], [0.0, -1.503127, 0.047969], [-0.368958, 0.672963, -1.192336], [0.368958, -0.672963, -1.192336], [-0.023542, -1.204488, 2.254724], [0.023542, 1.204488, 2.254724], [0.989793, 1.967549, -0.089747], [-0.989793, -1.967549, -0.089747], [-0.701351, 2.341278, 0.163896], [0.701351, -2.341278, 0.163896], [-1.452351, 0.488172, -1.19337], [1.452351, -0.488172, -1.19337], [-0.14448, 1.237283, -2.10586], [0.14448, -1.237283, -2.10586]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-4.32,na
+cc-249,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,249,C5H5N,-0.25258,-0.02244,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.420913], [0.0, 0.0, -1.385518], [0.0, 1.142112, 0.721967], [0.0, -1.142112, 0.721967], [0.0, 1.198622, -0.673024], [0.0, -1.198622, -0.673024], [0.0, 0.0, -2.472405], [0.0, 2.059831, 1.308463], [0.0, -2.059831, 1.308463], [0.0, 2.15784, -1.182562], [0.0, -2.15784, -1.182562]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",140.38,na
+cc-250,"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2",250,C5H8O,-0.21018,0.04462,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.643853, 1.85801, -0.192462], [0.881932, 1.092048, -0.080581], [-0.734193, 2.398859, 0.092601], [-0.4216, 1.359296, 0.061551], [-2.311779, 0.513402, -0.520856], [-1.870591, 0.173982, 1.142245], [-1.458918, 0.265984, 0.125444], [-0.739945, -1.088104, -1.411969], [-1.452413, -1.920305, -0.024589], [-0.831561, -1.065876, -0.319174], [1.053424, -2.135649, -0.025117], [0.497073, -1.207773, 1.388775], [0.561422, -1.211785, 0.290462], [1.440865, -0.153803, -0.114355]], 'elements': ['H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-112.81,na
+cc-251,InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2,251,C3H6O3,-0.27907,0.09331,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.331704, 0.178984], [-1.15329, -0.665852, 0.178984], [1.15329, -0.665852, 0.178984], [-1.167977, 0.674332, -0.262732], [1.167977, 0.674332, -0.262732], [0.0, -1.348664, -0.262732], [0.0, 2.330996, -0.256304], [0.0, 1.387347, 1.284254], [-2.018702, -1.165498, -0.256304], [-1.201478, -0.693674, 1.284254], [2.018702, -1.165498, -0.256304], [1.201478, -0.693674, 1.284254]], 'elements': ['C', 'C', 'C', 'O', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-465.7629,na
+cc-252,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",252,C5H11N,-0.21445,0.08391,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.634662, 1.334005, 0.0], [0.564215, 2.429045, 0.0], [1.707206, 1.088089, 0.0], [-0.014442, 0.75083, 1.265164], [-0.014442, 0.75083, -1.265164], [-0.014442, -0.781328, -1.214591], [-0.014442, -0.781328, 1.214591], [-0.696503, -1.232332, 0.0], [-0.761465, -2.248039, 0.0], [0.513873, 1.093728, 2.163925], [0.513873, 1.093728, -2.163925], [-1.053143, 1.097837, 1.340774], [-1.053143, 1.097837, -1.340774], [1.034626, -1.139684, -1.270265], [1.034626, -1.139684, 1.270265], [-0.543255, -1.192293, -2.082857], [-0.543255, -1.192293, 2.082857]], 'elements': ['C', 'H', 'H', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-47.15368,na
+cc-254,"InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",254,C3H7OC3H7,-0.24856,0.08916,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.121833], [0.019253, 1.184387, 0.89853], [-0.019253, -1.184387, 0.89853], [0.0, 2.389155, -0.035692], [0.0, -2.389155, -0.035692], [-1.268126, 2.471689, -0.890637], [1.268126, -2.471689, -0.890637], [-0.855686, 1.209451, 1.573307], [0.920866, 1.205434, 1.535343], [0.855686, -1.209451, 1.573307], [-0.920866, -1.205434, 1.535343], [0.885419, 2.339772, -0.682466], [0.105232, 3.295287, 0.576026], [-0.885419, -2.339772, -0.682466], [-0.105232, -3.295287, 0.576026], [-1.237475, 3.33733, -1.561753], [-1.381758, 1.56977, -1.499296], [-2.162267, 2.567212, -0.261696], [1.237475, -3.33733, -1.561753], [1.381758, -1.56977, -1.499296], [2.162267, -2.567212, -0.261696]], 'elements': ['O', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-293.0,na
+cc-256,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",256,C8H18,-0.29567,0.09139,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.001951, 0.767001, 0.0], [-0.001951, -0.767001, 0.0], [-1.402802, 1.382892, 0.0], [1.402802, -1.382892, 0.0], [-1.402802, 2.916874, 0.0], [1.402802, -2.916874, 0.0], [-2.809764, 3.522182, 0.0], [2.809764, -3.522182, 0.0], [0.557235, 1.12876, 0.878361], [0.557235, 1.12876, -0.878361], [-0.557235, -1.12876, 0.878361], [-0.557235, -1.12876, -0.878361], [-1.95849, 1.021144, -0.878262], [-1.95849, 1.021144, 0.878262], [1.95849, -1.021144, -0.878262], [1.95849, -1.021144, 0.878262], [-0.848363, 3.278555, 0.877862], [-0.848363, 3.278555, -0.877862], [0.848363, -3.278555, 0.877862], [0.848363, -3.278555, -0.877862], [-2.77542, 4.617794, 0.0], [-3.37734, 3.207098, -0.884476], [-3.37734, 3.207098, 0.884476], [2.77542, -4.617794, 0.0], [3.37734, -3.207098, -0.884476], [3.37734, -3.207098, 0.884476]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-208.4,na
+cc-257,"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",257,C9H20,-0.29262,0.09089,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.360459], [0.0, 1.283823, -0.479689], [0.0, -1.283823, -0.479689], [0.0, 2.567231, 0.360818], [0.0, -2.567231, 0.360818], [0.0, 3.851679, -0.478238], [0.0, -3.851679, -0.478238], [0.0, 5.12784, 0.369797], [0.0, -5.12784, 0.369797], [0.878403, 0.0, 1.022939], [-0.878403, 0.0, 1.022939], [0.878458, 1.283994, -1.142136], [-0.878458, 1.283994, -1.142136], [-0.878458, -1.283994, -1.142136], [0.878458, -1.283994, -1.142136], [0.878456, 2.567962, 1.023452], [-0.878456, 2.567962, 1.023452], [-0.878456, -2.567962, 1.023452], [0.878456, -2.567962, 1.023452], [-0.878031, 3.851532, -1.139801], [0.878031, 3.851532, -1.139801], [0.878031, -3.851532, -1.139801], [-0.878031, -3.851532, -1.139801], [0.0, 6.026664, -0.257522], [-0.884626, 5.173227, 1.017025], [0.884626, 5.173227, 1.017025], [0.0, -6.026664, -0.257522], [0.884626, -5.173227, 1.017025], [-0.884626, -5.173227, 1.017025]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-228.3,na
+cc-258,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",258,CH5N3,-0.22793,0.05606,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.016016, 0.123064, -0.00021], [-0.165535, 1.395995, 0.011698], [-1.008081, -0.863339, 0.082284], [1.263986, -0.430647, -0.088809], [-1.153355, 1.65074, -0.04935], [-1.948211, -0.513371, -0.055381], [-0.826316, -1.678793, -0.493739], [1.969811, 0.290316, 0.011075], [1.421581, -1.201342, 0.552439]], 'elements': ['C', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-259,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",259,CH2CHCH3,-0.24979,0.02827,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.139215, -0.504316, 0.0], [0.0, 0.475009, 0.0], [1.293217, 0.149923, 0.0], [1.621026, -0.887974, 0.0], [2.074046, 0.905729, 0.0], [-0.277687, 1.530146, 0.0], [-0.778986, -1.538483, 0.0], [-1.781205, -0.366558, 0.880502], [-1.781205, -0.366558, -0.880502]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",19.7,34.7
+cc-260,InChI=1S/C2H6O/c1-3-2/h1-2H3,260,CH3OCH3,-0.25181,0.0924,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.589821], [0.0, 1.170926, -0.195207], [0.0, -1.170926, -0.195207], [0.0, 2.021851, 0.491354], [0.0, -2.021851, 0.491354], [0.892917, 1.232492, -0.839697], [-0.892917, 1.232492, -0.839697], [-0.892917, -1.232492, -0.839697], [0.892917, -1.232492, -0.839697]], 'elements': ['O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-184.1,-166.6
+cc-261,"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",261,CH2C(CH3)CH3,-0.23952,0.03114,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.122664], [0.0, 0.0, 1.459387], [0.0, 0.924543, 2.031757], [0.0, -0.924543, 2.031757], [0.0, 1.27821, -0.678827], [0.0, -1.27821, -0.678827], [0.0, 2.163085, -0.035024], [0.879937, 1.332838, -1.334961], [-0.879937, 1.332838, -1.334961], [0.0, -2.163085, -0.035024], [-0.879937, -1.332838, -1.334961], [0.879937, -1.332838, -1.334961]], 'elements': ['C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-17.8,4.0
+cc-262,"InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3",262,CH2C(CH3)OCH3,-0.21616,0.03993,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.834468, -0.073716, 0.17854], [1.819182, 0.008958, 1.274333], [2.658702, -0.727549, -0.115212], [2.004169, 0.921254, -0.252921], [0.654279, -0.68756, -0.318937], [-0.609006, 1.416551, -0.037646], [-0.025174, 1.852835, 0.782517], [-0.211171, 1.827328, -0.974658], [-1.642343, 1.753446, 0.073666], [-0.554946, -0.088534, -0.041686], [-1.621304, -0.875764, 0.131651], [-2.609901, -0.451224, 0.262194], [-1.522971, -1.955786, 0.116422]], 'elements': ['C', 'H', 'H', 'H', 'O', 'C', 'H', 'H', 'H', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-148.6157,na
+cc-263,InChI=1S/C2F4/c3-1(4)2(5)6,263,C2F4,-0.25421,0.02992,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.66278], [0.0, 0.0, -0.66278], [0.0, 1.108986, 1.386562], [0.0, -1.108986, 1.386562], [0.0, -1.108986, -1.386562], [0.0, 1.108986, -1.386562]], 'elements': ['C', 'C', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-659.5,-656.08
+cc-264,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",264,C5H4N4,-0.2526,-0.04731,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.820356, -1.255428, 0.0], [-2.106105, 0.06825, 0.0], [-1.272337, 1.10314, 0.0], [0.0, 0.704913, 0.0], [0.452588, -0.626742, 0.0], [-0.541249, -1.609574, 0.0], [1.836825, -0.692535, 0.0], [2.187084, 0.567258, 0.0], [1.132069, 1.468056, 0.0], [-3.163674, 0.308428, 0.0], [-0.31445, -2.672845, 0.0], [3.214547, 0.900318, 0.0], [1.176263, 2.476837, 0.0]], 'elements': ['N', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-265,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,265,C5H8O,-0.2359,-0.01469,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 2.138862], [0.0, 0.0, 0.927852], [0.0, 1.244665, 0.029869], [0.0, -1.244665, 0.029869], [0.298215, 0.713958, -1.381984], [-0.298215, -0.713958, -1.381984], [-1.005779, 1.686362, 0.083557], [1.005779, -1.686362, 0.083557], [0.698958, 1.99788, 0.405796], [-0.698958, -1.99788, 0.405796], [-0.114771, 1.343378, -2.176152], [0.114771, -1.343378, -2.176152], [1.383315, 0.661514, -1.539511], [-1.383315, -0.661514, -1.539511]], 'elements': ['O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-192.1,-165.8
+cc-266,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",266,C6H15N,-0.20411,0.09209,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.019474], [-0.33088, 1.365122, 0.446717], [-1.01679, -0.969112, 0.446717], [1.347671, -0.39601, 0.446717], [0.302203, 2.440351, -0.43892], [-2.264507, -0.958461, -0.43892], [1.962305, -1.481891, -0.43892], [-1.418559, 1.478975, 0.398017], [-0.053042, 1.533039, 1.506507], [-0.571551, -1.967995, 0.398017], [-1.301129, -0.812455, 1.506507], [1.990109, 0.48902, 0.398017], [1.354171, -0.720583, 1.506507], [1.397036, 2.404263, -0.417139], [-0.016616, 2.311053, -1.478346], [0.0, 3.438785, -0.101258], [-2.780671, 0.007737, -0.417139], [-1.993123, -1.169917, -1.478346], [-2.978075, -1.719393, -0.101258], [1.383635, -2.412, -0.417139], [2.009739, -1.141136, -1.478346], [2.978075, -1.719393, -0.101258]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-134.1,na
+cc-267,"InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2",267,C7H8,-0.21699,0.00016,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.354768], [0.0, 1.122834, 0.271558], [0.0, -1.122834, 0.271558], [1.245639, 0.667982, -0.520496], [1.245639, -0.667982, -0.520496], [-1.245639, 0.667982, -0.520496], [-1.245639, -0.667982, -0.520496], [-0.899938, 0.0, 1.978898], [0.899938, 0.0, 1.978898], [0.0, 2.160277, 0.612314], [0.0, -2.160277, 0.612314], [1.936437, 1.338715, -1.019456], [1.936437, -1.338715, -1.019456], [-1.936437, 1.338715, -1.019456], [-1.936437, -1.338715, -1.019456]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",240.0,na
+cc-268,"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",268,CH3CH2CHO,-0.25349,-0.01914,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.456333, 0.45718, 0.0], [0.0, 0.91601, 0.0], [-1.000546, -0.216916, 0.0], [-0.711473, -1.393405, 0.0], [2.134693, 1.316229, 0.0], [1.67221, -0.154365, 0.881214], [1.67221, -0.154365, -0.881214], [-0.226872, 1.549871, 0.871754], [-0.226872, 1.549871, -0.871754], [-2.06831, 0.102355, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-186.0,-170.6
+cc-269,"InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)",269,HCONHCH3,-0.25173,0.03305,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.865807, 0.436133, 0.004159], [1.381294, -0.671762, -0.000158], [-0.473643, 0.65851, -0.020535], [-1.427024, -0.442293, 0.004776], [1.45569, 1.372359, 0.018171], [-0.806292, 1.608901, 0.058437], [-2.425304, -0.055594, -0.212598], [-1.153069, -1.181166, -0.752655], [-1.438575, -0.94301, 0.980039]], 'elements': ['C', 'O', 'N', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-271,"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",271,C5H12O,-0.26012,0.0763,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.252111, -0.34961, 2.174983], [1.252111, -0.34961, -2.174983], [0.491504, -1.696953, -1.312528], [0.491504, -1.696953, 1.312528], [2.248664, -1.521858, -1.296283], [2.248664, -1.521858, 1.296283], [0.047502, 1.503044, 0.879023], [0.047502, 1.503044, -0.879023], [-1.4848, -0.467938, -0.887484], [-1.4848, -0.467938, 0.887484], [1.305594, -0.963161, -1.26753], [1.305594, -0.963161, 1.26753], [0.0, 0.846545, 0.0], [-1.370371, 0.174889, 0.0], [-3.222084, 0.798872, 0.0], [-2.346573, 1.214656, 0.0], [2.105195, 0.559631, 0.0], [1.222435, -0.096632, 0.0]], 'elements': ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'H', 'O', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-301.3317,na
+cc-272,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",272,C5H8O2,-0.25102,-0.04503,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.012261], [0.0, 1.240355, 0.103847], [0.0, -1.240355, 0.103847], [-1.359844, 1.766711, -0.298455], [1.359844, -1.766711, -0.298455], [1.044694, 1.717139, -0.293861], [-1.044694, -1.717139, -0.293861], [-0.899102, -0.031184, 1.633242], [0.899102, 0.031184, 1.633242], [-1.255288, 2.53643, -1.065511], [-1.984161, 0.941866, -0.662988], [-1.869846, 2.189053, 0.577009], [1.255288, -2.53643, -1.065511], [1.984161, -0.941866, -0.662988], [1.869846, -2.189053, 0.577009]], 'elements': ['C', 'C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-384.4,na
+cc-273,"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",273,CHOCH2CH2CH3,-0.25242,-0.0188,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.287335, -0.368633, 0.0], [2.808817, -1.332145, 0.0], [2.619322, 0.188531, 0.884922], [2.619322, 0.188531, -0.884922], [0.768744, -0.565392, 0.0], [0.464516, -1.153526, -0.874006], [0.464516, -1.153526, 0.874006], [0.0, 0.756494, 0.0], [0.265721, 1.376231, 0.872158], [0.265721, 1.376231, -0.872158], [-1.504032, 0.605388, 0.0], [-2.069383, 1.56617, 0.0], [-2.093854, -0.452955, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-206.06,-185.66
+cc-274,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",274,C4H9N,-0.21459,0.0824,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.530508, -1.101129, 0.0], [0.404077, -2.111416, 0.0], [-0.101255, -0.46967, 1.16141], [-0.101255, -0.46967, -1.16141], [-0.101255, 1.025777, 0.778628], [-0.101255, 1.025777, -0.778628], [-1.141537, -0.812231, 1.325465], [-1.141537, -0.812231, -1.325465], [0.465682, -0.68037, 2.075089], [0.465682, -0.68037, -2.075089], [0.798037, 1.517649, 1.161317], [0.798037, 1.517649, -1.161317], [-0.965935, 1.547969, 1.199802], [-0.965935, 1.547969, -1.199802]], 'elements': ['N', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-3.6,na
+cc-275,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,275,C4H8O2,-0.23555,0.09598,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.762766, 1.171586], [0.0, 0.762766, -1.171586], [0.0, -0.762766, 1.171586], [0.0, -0.762766, -1.171586], [-0.636246, -1.263237, 0.0], [0.636246, 1.263237, 0.0], [-1.038365, 1.130892, 1.225472], [-1.038365, 1.130892, -1.225472], [1.038365, -1.130892, -1.225472], [1.038365, -1.130892, 1.225472], [0.559089, 1.158064, -2.026148], [0.559089, 1.158064, 2.026148], [-0.559089, -1.158064, -2.026148], [-0.559089, -1.158064, 2.026148]], 'elements': ['C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-315.3,na
+cc-276,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",276,C10H22,-0.29014,0.09052,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.002171, 0.767151, 0.0], [0.002171, -0.767151, 0.0], [-1.411008, 1.374777, 0.0], [1.411008, -1.374777, 0.0], [-1.419897, 2.908845, 0.0], [1.419897, -2.908845, 0.0], [-2.8295, 3.514478, 0.0], [2.8295, -3.514478, 0.0], [-2.8295, 5.046699, 0.0], [2.8295, -5.046699, 0.0], [0.550716, 1.131788, 0.878526], [0.550716, 1.131788, -0.878526], [-0.550716, -1.131788, 0.878526], [-0.550716, -1.131788, -0.878526], [-1.963517, 1.009113, -0.878417], [-1.963517, 1.009113, 0.878417], [1.963517, -1.009113, -0.878417], [1.963517, -1.009113, 0.878417], [-0.868231, 3.275862, 0.878513], [-0.868231, 3.275862, -0.878513], [0.868231, -3.275862, 0.878513], [0.868231, -3.275862, -0.878513], [-3.380497, 3.148286, -0.878005], [-3.380497, 3.148286, 0.878005], [3.380497, -3.148286, -0.878005], [3.380497, -3.148286, 0.878005], [-3.849339, 5.448347, 0.0], [-2.315364, 5.442593, 0.884595], [-2.315364, 5.442593, -0.884595], [3.849339, -5.448347, 0.0], [2.315364, -5.442593, 0.884595], [2.315364, -5.442593, -0.884595]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-249.7,na
+cc-277,InChI=1S/CO2/c2-1-3,277,CO2,-0.36997,0.02991,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.169166], [0.0, 0.0, -1.169166]], 'elements': ['C', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-393.51,-393.145
+cc-278,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",278,CH3NHCH3,-0.21508,0.08678,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.027103, 0.584522, 0.0], [-0.793894, 1.186235, 0.0], [0.027103, -0.221962, 1.213284], [0.027103, -0.221962, -1.213284], [-0.79725, -0.959216, 1.273119], [-0.79725, -0.959216, -1.273119], [0.969787, -0.779345, 1.277959], [0.969787, -0.779345, -1.277959], [-0.033073, 0.431393, 2.09026], [-0.033073, 0.431393, -2.09026]], 'elements': ['N', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-18.6,3.0
+cc-279,InChI=1S/CH3O.Na/c1-2;/h1H3;/q-1;+1,279,NaOCH3,-0.15503,-0.06252,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.660335], [0.0, 0.0, -0.270831], [0.0, 0.0, -1.640297], [0.0, 1.021333, -2.085087], [0.8845, -0.510666, -2.085087], [-0.8845, -0.510666, -2.085087]], 'elements': ['Na', 'O', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-280,InChI=1S/CHBr2Cl/c2-1(3)4/h1H,280,CHClBr2,-0.28734,-0.06798,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.233995, 0.609904, 0.0], [-1.166363, 1.162264, 0.0], [1.114704, 1.766281, 0.0], [-0.233995, -0.497835, 1.61044], [-0.233995, -0.497835, -1.61044]], 'elements': ['C', 'H', 'Cl', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-281,InChI=1S/C2Cl4/c3-1(4)2(5)6,281,C2Cl4,-0.26165,-0.04021,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.673337], [0.0, 0.0, -0.673337], [0.0, 1.461076, 1.602203], [0.0, -1.461076, 1.602203], [0.0, -1.461076, -1.602203], [0.0, 1.461076, -1.602203]], 'elements': ['C', 'C', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-24.2,-23.63
+cc-282,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,282,C16H10,-0.19574,-0.05438,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.713285], [0.0, 0.0, -0.713285], [0.0, 1.236247, 1.429115], [0.0, -1.236247, 1.429115], [0.0, -1.236247, -1.429115], [0.0, 1.236247, -1.429115], [0.0, 1.21062, 2.832975], [0.0, -1.21062, 2.832975], [0.0, -1.21062, -2.832975], [0.0, 1.21062, -2.832975], [0.0, 2.46385, 0.680773], [0.0, -2.46385, 0.680773], [0.0, -2.46385, -0.680773], [0.0, 2.46385, -0.680773], [0.0, 0.0, 3.523954], [0.0, 0.0, -3.523954], [0.0, 3.40221, 1.230369], [0.0, -3.40221, 1.230369], [0.0, -3.40221, -1.230369], [0.0, 3.40221, -1.230369], [0.0, 2.150517, 3.379774], [0.0, -2.150517, 3.379774], [0.0, -2.150517, -3.379774], [0.0, 2.150517, -3.379774], [0.0, 0.0, 4.610657], [0.0, 0.0, -4.610657]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",225.5,na
+cc-283,"InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",283,C5H12O,-0.26106,0.07686,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.777431, 1.69364, -0.013307], [-1.81304, 1.636682, -0.358542], [-0.789921, 1.935104, 1.058234], [-0.282306, 2.521235, -0.534822], [-2.102955, -0.863565, -0.239107], [-2.585268, -1.595495, 0.173114], [-0.809916, -0.800013, 0.359646], [-0.886068, -0.643822, 1.450256], [-0.266214, -1.743261, 0.198587], [-0.043428, 0.368602, -0.264359], [-0.020497, 0.187899, -1.349564], [2.312357, -0.731226, -0.174146], [3.344543, -0.562821, 0.15382], [1.986783, -1.684919, 0.255849], [2.325617, -0.847374, -1.264951], [1.410514, 0.437159, 0.244673], [1.852937, 1.371618, -0.125781], [1.404494, 0.524706, 1.341605]], 'elements': ['C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-302.043,na
+cc-284,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",284,HOCH2CH2NH2,-0.24391,0.06898,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.352257, -0.565871, 0.118607], [-0.635392, 0.661243, -0.266538], [0.796814, 0.557395, 0.26385], [1.398618, -0.644953, -0.169117], [-1.647696, -0.511065, 1.092418], [-2.196702, -0.682347, -0.436108], [-1.108992, 1.593439, 0.083893], [-0.602447, 0.693878, -1.361224], [1.404128, 1.391608, -0.105026], [0.781947, 0.625158, 1.368285], [0.678084, -1.301783, -0.103418]], 'elements': ['N', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-203.5,na
+cc-286,"InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2",286,CHOCH2OH,-0.27826,-0.04174,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.936959, 0.0], [0.929022, -0.255049, 0.0], [-1.344271, 0.549507, 0.0], [0.501136, -1.390997, 0.0], [-1.334448, -0.427408, 0.0], [0.243978, 1.555497, 0.882141], [0.243978, 1.555497, -0.882141], [2.017442, -0.043115, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-287,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",287,C4H8O2,-0.26663,0.01652,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.316195, 0.024892, 0.0], [-0.90835, -0.525426, 0.0], [0.0, 0.477356, 0.0], [-0.611031, -1.699954, 0.0], [1.387321, 0.071734, 0.0], [2.231868, 1.332404, 0.0], [-3.028791, -0.800437, 0.0], [-2.475315, 0.654213, 0.881882], [-2.475315, 0.654213, -0.881882], [1.574646, -0.548451, 0.88268], [1.574646, -0.548451, -0.88268], [3.295006, 1.068039, 0.0], [2.027753, 1.940016, -0.887474], [2.027753, 1.940016, 0.887474]], 'elements': ['C', 'C', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-444.7592,na
+cc-289,"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",289,C5H8,-0.23291,0.03314,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.258157, -1.207568, 0.0], [-0.06671, -0.326659, 1.236968], [-0.06671, -0.326659, -1.236968], [-0.06671, 1.075246, 0.667609], [-0.06671, 1.075246, -0.667609], [1.326785, -1.450486, 0.0], [-0.28917, -2.155514, 0.0], [-1.051431, -0.568955, 1.665445], [-1.051431, -0.568955, -1.665445], [-0.102871, 1.963176, 1.293693], [-0.102871, 1.963176, -1.293693], [0.661538, -0.460043, -2.047183], [0.661538, -0.460043, 2.047183]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",33.9,58.2
+cc-290,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",290,C6H12O2,-0.2737,0.0124,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[4.083037, -0.216662, 0.000124], [2.741596, 0.523073, -8.4e-05], [1.531656, -0.419999, 9.1e-05], [0.188914, 0.32028, -0.000117], [-1.008648, -0.6315, 6.1e-05], [-2.341133, 0.085881, -0.000112], [-3.377797, -0.792052, 7.8e-05], [-2.50887, 1.285431, -0.000115], [4.925428, 0.484254, -1.1e-05], [4.183001, -0.857278, 0.885049], [4.183053, -0.857681, -0.884503], [2.685926, 1.181917, -0.87805], [2.685871, 1.182313, 0.87758], [1.587206, -1.080287, 0.878696], [1.58726, -1.080685, -0.878211], [0.124355, 0.978746, -0.875269], [0.124298, 0.979143, 0.874732], [-0.988748, -1.29758, 0.873414], [-0.988722, -1.297958, -0.873], [-4.188131, -0.248384, 8.6e-05]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-512.0,na
+cc-291,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,291,C5H10O,-0.24265,0.09008,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.42862, 0.0], [0.063829, -1.467981, 0.0], [-0.996022, -1.763214, 0.0], [0.64882, -2.395738, 0.0], [0.35743, -0.637921, 1.260021], [0.35743, -0.637921, -1.260021], [-0.352947, 0.716279, -1.179479], [-0.352947, 0.716279, 1.179479], [0.040412, -1.170933, 2.165912], [0.040412, -1.170933, -2.165912], [1.438129, -0.462834, 1.345044], [1.438129, -0.462834, -1.345044], [-1.44782, 0.568256, -1.213369], [-1.44782, 0.568256, 1.213369], [-0.07551, 1.364299, -2.016884], [-0.07551, 1.364299, 2.016884]], 'elements': ['O', 'C', 'H', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-223.844,na
+cc-292,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",292,C7H16,-0.2995,0.09199,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.495016], [0.0, 1.283523, -0.344766], [0.0, -1.283523, -0.344766], [0.0, 2.567628, 0.494478], [0.0, -2.567628, 0.494478], [0.0, 3.843938, -0.352394], [0.0, -3.843938, -0.352394], [-0.878303, 0.0, 1.157877], [0.878303, 0.0, 1.157877], [-0.87828, 1.284556, -1.007764], [0.87828, 1.284556, -1.007764], [0.87828, -1.284556, -1.007764], [-0.87828, -1.284556, -1.007764], [0.877832, 2.567069, 1.156444], [-0.877832, 2.567069, 1.156444], [-0.877832, -2.567069, 1.156444], [0.877832, -2.567069, 1.156444], [0.0, 4.742498, 0.275412], [0.884524, 3.890202, -0.999801], [-0.884524, 3.890202, -0.999801], [0.0, -4.742498, 0.275412], [-0.884524, -3.890202, -0.999801], [0.884524, -3.890202, -0.999801]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-187.8,na
+cc-293,InChI=1S/CN.Na/c1-2;,293,NaCN,-0.23551,-0.07204,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.113948, 0.670279, 0.0], [0.0, 1.07151, 0.0], [-0.607608, -1.047477, 0.0]], 'elements': ['C', 'N', 'Na'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",94.27,na
+cc-296,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",296,C2H2O4,-0.29764,-0.08569,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.052764, 0.769755, 0.0], [0.052764, -0.769755, 0.0], [1.129064, 1.373502, 0.0], [-1.129064, -1.373502, 0.0], [-1.129064, 1.323862, 0.0], [1.129064, -1.323862, 0.0], [1.806372, 0.661765, 0.0], [-1.806372, -0.661765, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-297,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",297,C5H9NO2,-0.22221,0.00492,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.053294, 0.14384, 0.797023], [0.914105, 1.259177, 0.326503], [2.020879, 0.510951, -0.471043], [1.510516, -0.938828, -0.5625], [0.735566, -1.077877, 0.673183], [-1.37124, 0.170757, -0.001311], [-1.923521, 1.16622, -0.411406], [-1.882629, -1.07281, -0.163886], [-0.357673, 0.290511, 1.843442], [1.336855, 1.780526, 1.189122], [0.379198, 1.997296, -0.274613], [2.967877, 0.538621, 0.076246], [2.193903, 0.948114, -1.458847], [2.318933, -1.677127, -0.59565], [0.899853, -1.070464, -1.475669], [0.160767, -1.914767, 0.693669], [-2.725274, -0.970248, -0.639674]], 'elements': ['C', 'C', 'C', 'C', 'N', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-366.2,na
+cc-298,InChI=1S/CN.K/c1-2;,298,KCN,-0.1892,-0.06575,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.218473], [0.0, 0.0, -2.41728], [0.0, 0.0, -1.23533]], 'elements': ['K', 'C', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-299,InChI=1S/CH2N2/c2-1-3/h2-3H,299,HNCNH,-0.28242,0.02587,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.021882], [0.0, 1.224466, -0.081767], [0.0, -1.224466, -0.081767], [0.628991, 1.762612, 0.506726], [-0.628991, -1.762612, 0.506726]], 'elements': ['C', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-300,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",300,C2H5N,-0.24384,0.08023,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.038318, 0.874826, 0.0], [0.899249, 1.276402, 0.0], [-0.038318, -0.396976, 0.742553], [-0.038318, -0.396976, -0.742553], [-0.955809, -0.606616, 1.287796], [0.87021, -0.711621, 1.254236], [-0.955809, -0.606616, -1.287796], [0.87021, -0.711621, -1.254236]], 'elements': ['N', 'H', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",126.0,142.5
+cc-301,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-,301,CHClCHCl,-0.25962,-0.01463,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.665773, 0.960398], [0.0, -0.665773, 0.960398], [0.0, 1.214595, 1.895153], [0.0, -1.214595, 1.895153], [0.0, 1.671982, -0.450444], [0.0, -1.671982, -0.450444]], 'elements': ['C', 'C', 'H', 'H', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-3.0,na
+cc-302,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+,302,CHClCHCl,-0.25986,-0.01915,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.664782, 0.0], [0.0, -0.664782, 0.0], [0.897037, 1.271829, 0.0], [-0.897037, -1.271829, 0.0], [-1.485036, 1.576823, 0.0], [1.485036, -1.576823, 0.0]], 'elements': ['C', 'C', 'H', 'H', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-0.5,na
+cc-303,"InChI=1S/C2H3N/c1-2-3-1/h1H,2H2",303,CHNCH2,-0.27642,-0.01411,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.867573, -0.165585, 0.0], [0.0, 0.744894, 0.0], [0.657013, -0.534919, 0.0], [0.040772, 1.830404, 0.0], [1.045081, -0.965578, 0.922018], [1.045081, -0.965578, -0.922018]], 'elements': ['N', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-304,InChI=1S/C2H3N/c1-2-3-1/h1-3H,304,CHNHCH,-0.20476,0.00332,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.036611, 0.902733, 0.0], [-0.036611, -0.479326, 0.638298], [-0.036611, -0.479326, -0.638298], [0.941485, 1.234846, 0.0], [-0.122935, -0.901036, 1.6255], [-0.122935, -0.901036, -1.6255]], 'elements': ['N', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-305,InChI=1S/CH2N2/c1-2-3-1/h1H2,305,CH2NN,-0.27872,-0.06609,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.805911], [0.0, 0.614141, -0.539241], [0.0, -0.614141, -0.539241], [0.934386, 0.0, 1.356956], [-0.934386, 0.0, 1.356956]], 'elements': ['C', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-306,InChI=1S/CH2O2/c1-2-3-1/h1H2,306,CH2O2,-0.27612,-0.03296,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.73141], [0.927363, 0.0, 1.309871], [-0.927363, 0.0, 1.309871], [0.0, 0.753057, -0.438013], [0.0, -0.753057, -0.438013]], 'elements': ['C', 'H', 'H', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-307,"InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2",307,C4H6,-0.23816,0.0993,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.746943, 0.0, -0.315817], [-0.746943, 0.0, -0.315817], [0.0, 1.137684, 0.312116], [0.0, -1.137684, 0.312116], [1.431375, 0.0, -1.152872], [-1.431375, 0.0, -1.152872], [0.0, 2.085286, -0.226075], [0.0, -2.085286, -0.226075], [0.0, 1.247695, 1.401157], [0.0, -1.247695, 1.401157]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",217.1496,na
+cc-308,InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2,308,C5H8,-0.26529,0.1046,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.764611, 1.273144], [0.0, -0.764611, 1.273144], [-0.764611, 0.0, -1.273144], [0.764611, 0.0, -1.273144], [0.91366, 1.27105, 1.577928], [-0.91366, 1.27105, 1.577928], [-0.91366, -1.27105, 1.577928], [0.91366, -1.27105, 1.577928], [-1.27105, -0.91366, -1.577928], [-1.27105, 0.91366, -1.577928], [1.27105, 0.91366, -1.577928], [1.27105, -0.91366, -1.577928]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",185.2,na
+cc-309,"InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2",309,C5H8,-0.25111,0.09847,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.245556, -0.53785, 0.766145], [-0.245556, -0.53785, -0.766145], [-0.245556, 0.996147, 0.783001], [-0.245556, 0.996147, -0.783001], [0.942816, -1.051335, 0.0], [-0.800776, -1.1744, 1.449626], [-0.800776, -1.1744, -1.449626], [0.609941, 1.470685, 1.279817], [0.609941, 1.470685, -1.279817], [-1.165602, 1.422142, 1.19388], [-1.165602, 1.422142, -1.19388], [1.88247, -0.496681, 0.0], [1.066852, -2.131723, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",157.7368,na
+cc-310,InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H,310,C24H12,-0.20031,-0.05191,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.42749, 0.0], [1.236243, 0.713745, 0.0], [1.236243, -0.713745, 0.0], [0.0, -1.42749, 0.0], [-1.236243, -0.713745, 0.0], [-1.236243, 0.713745, 0.0], [0.0, 2.849005, 0.0], [2.467311, 1.424503, 0.0], [2.467311, -1.424503, 0.0], [0.0, -2.849005, 0.0], [-2.467311, -1.424503, 0.0], [-2.467311, 1.424503, 0.0], [1.248258, 3.534354, 0.0], [2.436712, 2.8482, 0.0], [3.684969, 0.686154, 0.0], [3.684969, -0.686154, 0.0], [2.436712, -2.8482, 0.0], [1.248258, -3.534354, 0.0], [-1.248258, -3.534354, 0.0], [-2.436712, -2.8482, 0.0], [-3.684969, -0.686154, 0.0], [-3.684969, 0.686154, 0.0], [-2.436712, 2.8482, 0.0], [-1.248258, 3.534354, 0.0], [1.245288, 4.621756, 0.0], [3.379914, 3.389329, 0.0], [4.625202, 1.232427, 0.0], [4.625202, -1.232427, 0.0], [3.379914, -3.389329, 0.0], [1.245288, -4.621756, 0.0], [-1.245288, -4.621756, 0.0], [-3.379914, -3.389329, 0.0], [-4.625202, -1.232427, 0.0], [-4.625202, 1.232427, 0.0], [-3.379914, 3.389329, 0.0], [-1.245288, 4.621756, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",295.0,na
+cc-311,InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H,311,C8H6,-0.18829,-0.09236,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.346217, 1.090079, 0.0], [2.167948, -0.16887, 0.0], [1.346217, -1.244726, 0.0], [-1.346217, -1.090079, 0.0], [-2.167948, 0.16887, 0.0], [-1.346217, 1.244726, 0.0], [0.041987, 0.732732, 0.0], [-0.041987, -0.732732, 0.0], [1.771799, 2.088896, 0.0], [3.252773, -0.180621, 0.0], [1.640942, -2.287317, 0.0], [-1.771799, -2.088896, 0.0], [-3.252773, 0.180621, 0.0], [-1.640942, 2.287317, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-312,InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H,312,C12H10,-0.1703,-0.068,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.51811, 1.077264, -0.199408], [1.150758, 2.416649, -0.58304], [-0.021693, 3.059018, -0.344423], [-1.150758, 2.507887, 0.369514], [-1.43733, 1.208202, 0.613674], [-0.738823, -0.003069, 0.133505], [0.738823, 0.003069, 0.133505], [1.43733, -1.208202, 0.613674], [1.150758, -2.507887, 0.369514], [0.021693, -3.059018, -0.344423], [-1.150758, -2.416649, -0.58304], [-1.51811, -1.077264, -0.199408], [2.591846, 0.890921, -0.189932], [1.944538, 2.992013, -1.057285], [-0.10204, 4.10211, -0.642233], [-1.86173, 3.23803, 0.755302], [-2.336212, 1.006157, 1.195218], [2.336212, -1.006157, 1.195218], [1.86173, -3.23803, 0.755302], [0.10204, -4.10211, -0.642233], [-1.944538, -2.992013, -1.057285], [-2.591846, -0.890921, -0.189932]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-313,InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H,313,C12H8,-0.197,-0.04457,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.71193, 0.754485], [0.0, 0.71193, -0.754485], [0.0, -0.71193, 0.754485], [0.0, -0.71193, -0.754485], [0.0, 1.445143, 1.915478], [0.0, 0.695073, 3.121789], [0.0, -0.695073, 3.121789], [0.0, -1.445143, 1.915478], [0.0, 1.445143, -1.915478], [0.0, 0.695073, -3.121789], [0.0, -0.695073, -3.121789], [0.0, -1.445143, -1.915478], [0.0, 2.531223, 1.936387], [0.0, 1.224542, 4.070905], [0.0, -1.224542, 4.070905], [0.0, -2.531223, 1.936387], [0.0, 2.531223, -1.936387], [0.0, 1.224542, -4.070905], [0.0, -1.224542, -4.070905], [0.0, -2.531223, -1.936387]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",417.2,na
+cc-314,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,314,C10H8,-0.19039,-0.06714,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -2.503777], [0.0, 0.0, 2.708219], [0.0, 1.266277, -1.911042], [0.0, -1.266277, -1.911042], [0.0, 1.594507, -0.552007], [0.0, -1.594507, -0.552007], [0.0, 0.750191, 0.554621], [0.0, -0.750191, 0.554621], [0.0, 1.149948, 1.901964], [0.0, -1.149948, 1.901964], [0.0, 0.0, -3.592876], [0.0, 0.0, 3.793291], [0.0, 2.108744, -2.59912], [0.0, -2.108744, -2.59912], [0.0, 2.660519, -0.324009], [0.0, -2.660519, -0.324009], [0.0, 2.176796, 2.248379], [0.0, -2.176796, 2.248379]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",308.0,na
+cc-316,InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H,316,C8H8,-0.25683,0.07925,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.785232, 0.785232, 0.785232], [-0.785232, 0.785232, 0.785232], [0.785232, 0.785232, -0.785232], [-0.785232, 0.785232, -0.785232], [0.785232, -0.785232, 0.785232], [-0.785232, -0.785232, 0.785232], [0.785232, -0.785232, -0.785232], [-0.785232, -0.785232, -0.785232], [1.415764, 1.415764, 1.415764], [-1.415764, 1.415764, 1.415764], [1.415764, 1.415764, -1.415764], [-1.415764, 1.415764, -1.415764], [1.415764, -1.415764, 1.415764], [-1.415764, -1.415764, 1.415764], [1.415764, -1.415764, -1.415764], [-1.415764, -1.415764, -1.415764]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",622.2,na
+cc-317,"InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2",317,C7H12,-0.28447,0.07929,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.388802], [0.0, 1.133566, 0.340005], [0.0, -1.133566, 0.340005], [1.255759, 0.782636, -0.493599], [-1.255759, 0.782636, -0.493599], [-1.255759, -0.782636, -0.493599], [1.255759, -0.782636, -0.493599], [-0.891202, 0.0, 2.028042], [0.891202, 0.0, 2.028042], [0.0, 2.155709, 0.730905], [0.0, -2.155709, 0.730905], [2.161305, 1.17689, -0.017955], [-2.161305, -1.17689, -0.017955], [2.161305, -1.17689, -0.017955], [-2.161305, 1.17689, -0.017955], [1.209593, -1.206344, -1.503139], [-1.209593, 1.206344, -1.503139], [1.209593, 1.206344, -1.503139], [-1.209593, -1.206344, -1.503139]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-54.9,na
+cc-318,"InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+",318,C8H14,-0.27673,0.06898,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.299532], [0.0, 0.0, -1.299532], [-0.025042, 1.451388, 0.779032], [1.26946, -0.704007, 0.779032], [-1.244418, -0.747381, 0.779032], [0.025042, 1.451388, -0.779032], [-1.26946, -0.704007, -0.779032], [1.244418, -0.747381, -0.779032], [0.0, 0.0, 2.397031], [0.0, 0.0, -2.397031], [0.823518, 2.008671, 1.195072], [-0.932514, 1.953306, 1.13793], [1.327802, -1.717523, 1.195072], [2.15787, -0.169072, 1.13793], [-2.15132, -0.291148, 1.195072], [-1.225356, -1.784234, 1.13793], [-0.823518, 2.008671, -1.195072], [0.932514, 1.953306, -1.13793], [-1.327802, -1.717523, -1.195072], [-2.15787, -0.169072, -1.13793], [2.15132, -0.291148, -1.195072], [1.225356, -1.784234, -1.13793]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-320,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,320,C6H12N2,-0.18168,0.06949,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.290294], [0.0, 0.0, -1.290294], [0.0, 1.383551, 0.782698], [1.198191, -0.691776, 0.782698], [-1.198191, -0.691776, 0.782698], [0.0, 1.383551, -0.782698], [-1.198191, -0.691776, -0.782698], [1.198191, -0.691776, -0.782698], [0.883919, 1.892795, 1.18537], [-0.883919, 1.892795, 1.18537], [1.197249, -1.711893, 1.18537], [2.081168, -0.180901, 1.18537], [-2.081168, -0.180901, 1.18537], [-1.197249, -1.711893, 1.18537], [-0.883919, 1.892795, -1.18537], [0.883919, 1.892795, -1.18537], [-1.197249, -1.711893, -1.18537], [-2.081168, -0.180901, -1.18537], [2.081168, -0.180901, -1.18537], [1.197249, -1.711893, -1.18537]], 'elements': ['N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",90.4,na
+cc-322,"InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+",322,C10H16,-0.27335,0.06933,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.892665, 0.892665, 0.892665], [-0.892665, -0.892665, 0.892665], [-0.892665, 0.892665, -0.892665], [0.892665, -0.892665, -0.892665], [0.0, 0.0, 1.78092], [0.0, 0.0, -1.78092], [0.0, 1.78092, 0.0], [0.0, -1.78092, 0.0], [1.78092, 0.0, 0.0], [-1.78092, 0.0, 0.0], [1.526701, 1.526701, 1.526701], [-1.526701, -1.526701, 1.526701], [-1.526701, 1.526701, -1.526701], [1.526701, -1.526701, -1.526701], [2.435993, -0.623929, 0.623929], [2.435993, 0.623929, -0.623929], [-2.435993, -0.623929, -0.623929], [-2.435993, 0.623929, 0.623929], [-0.623929, 2.435993, 0.623929], [0.623929, 2.435993, -0.623929], [0.623929, -2.435993, 0.623929], [-0.623929, -2.435993, -0.623929], [-0.623929, 0.623929, 2.435993], [0.623929, -0.623929, 2.435993], [0.623929, 0.623929, -2.435993], [-0.623929, -0.623929, -2.435993]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-134.4,na
+cc-323,"InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2",323,C6H10,-0.26038,0.0918,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.173096, 1.454593, 0.0], [-0.923249, -1.307364, 0.0], [0.287357, 0.634464, 1.231658], [0.287357, 0.634464, -1.231658], [0.287357, -0.815708, 0.756554], [0.287357, -0.815708, -0.756554], [-1.103449, -2.379629, 0.0], [-1.835483, -0.713592, 0.0], [-1.264181, 1.555406, 0.0], [0.234346, 2.470973, 0.0], [-0.354173, 0.80441, 2.105473], [-0.354173, 0.80441, -2.105473], [1.308745, 0.916914, -1.519586], [1.308745, 0.916914, 1.519586], [0.870568, -1.542128, 1.317896], [0.870568, -1.542128, -1.317896]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",38.9112,na
+cc-324,InChI=1S/C4H8/c1-2-4-3-1/h1-4H2,324,C4H8,-0.29866,0.09674,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.084244, 0.124706], [0.0, -1.084244, 0.124706], [-1.084244, 0.0, -0.124706], [1.084244, 0.0, -0.124706], [0.0, 1.422804, 1.166803], [0.0, 1.965705, -0.524968], [0.0, -1.422804, 1.166803], [0.0, -1.965705, -0.524968], [-1.422804, 0.0, -1.166803], [-1.965705, 0.0, 0.524968], [1.422804, 0.0, -1.166803], [1.965705, 0.0, 0.524968]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",28.4,53.0
+cc-325,InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2,325,C3H6S,-0.21718,0.00651,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.334295, 1.053005, 0.0], [-0.201813, -0.306954, 1.153094], [-0.201813, -0.306954, -1.153094], [-0.201813, -1.334711, 0.0], [-1.195779, -0.106478, 1.563203], [0.496107, -0.496394, 1.971811], [-1.195779, -0.106478, -1.563203], [0.496107, -0.496394, -1.971811], [-1.043321, -2.036988, 0.0], [0.726591, -1.913644, 0.0]], 'elements': ['S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",61.1,na
+cc-326,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",326,C3H4N2,-0.24327,0.02402,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.106486, 0.732325, 0.0], [1.112999, 0.307138, 0.0], [1.266758, -1.896908, 0.0], [0.665321, -0.999636, 0.0], [-1.479466, -1.685432, 0.0], [-0.743936, -0.891559, 0.0], [-1.149913, 0.378352, 0.0], [-0.050688, 2.094874, 0.0], [0.0, 1.087289, 0.0]], 'elements': ['H', 'C', 'H', 'C', 'H', 'C', 'N', 'H', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",179.4,na
+cc-327,InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H,327,C3H3NO,-0.26849,-0.01517,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.184506, 2.192682, 0.0], [0.0, 1.127841, 0.0], [2.156944, 0.694831, 0.0], [1.128137, 0.368537, 0.0], [-1.093882, 0.345141, 0.0], [1.164075, -1.895337, 0.0], [0.617676, -0.960436, 0.0], [-0.694333, -0.995565, 0.0]], 'elements': ['H', 'C', 'H', 'C', 'O', 'H', 'C', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",78.6,91.3
+cc-328,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",328,C3H4N2,-0.22508,0.03329,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.106271, 0.0], [-1.09037, 0.28139, 0.0], [1.120798, 0.299969, 0.0], [-0.743118, -0.98685, 0.0], [0.635503, -0.98362, 0.0], [-0.009335, 2.115767, 0.0], [-2.103084, 0.662334, 0.0], [2.120671, 0.707041, 0.0], [1.197993, -1.907527, 0.0]], 'elements': ['N', 'C', 'C', 'N', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",132.9,na
+cc-329,InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H,329,C3H3NO,-0.25186,-0.00036,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.103965, 0.308909, 0.0], [0.0, 1.099478, 0.0], [1.127611, 0.464224, 0.0], [0.754592, -0.87594, 0.0], [-0.598557, -0.9652, 0.0], [-0.16989, 2.16617, 0.0], [1.489306, -1.668245, 0.0], [-1.31718, -1.768789, 0.0]], 'elements': ['O', 'C', 'N', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-15.5,-2.9
+cc-330,"InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)",330,CH2N4,-0.29314,-0.02326,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.069161, 0.236121, 0.0], [0.0, 1.055999, 0.0], [-1.123433, 0.301067, 0.0], [-0.723618, -0.927623, 0.0], [0.640058, -1.007385, 0.0], [2.097719, 0.564089, 0.0], [-0.063738, 2.064781, 0.0]], 'elements': ['C', 'N', 'N', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",326.6,342.0
+cc-331,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,331,C4H4N2,-0.25482,-0.0425,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.356462], [0.0, 0.0, -1.309222], [0.0, 1.184372, 0.622299], [0.0, -1.184372, 0.622299], [0.0, 1.19917, -0.71646], [0.0, -1.19917, -0.71646], [0.0, 0.0, 2.441707], [0.0, 0.0, -2.397629], [0.0, 2.154251, 1.117669], [0.0, -2.154251, 1.117669]], 'elements': ['C', 'C', 'C', 'C', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",195.9367,na
+cc-332,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,332,C4H4N2,-0.25106,-0.0522,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.409503], [0.0, 0.0, -1.409503], [0.0, 1.133169, 0.698426], [0.0, -1.133169, 0.698426], [0.0, -1.133169, -0.698426], [0.0, 1.133169, -0.698426], [0.0, 2.067277, 1.257024], [0.0, -2.067277, 1.257024], [0.0, -2.067277, -1.257024], [0.0, 2.067277, -1.257024]], 'elements': ['N', 'N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",196.0622,na
+cc-333,InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H,333,C3H3N3,-0.27958,-0.05799,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.294205, 0.0], [1.120814, -0.647102, 0.0], [-1.120814, -0.647102, 0.0], [0.0, -1.37599, 0.0], [1.191642, 0.687995, 0.0], [-1.191642, 0.687995, 0.0], [0.0, 2.382828, 0.0], [2.06359, -1.191414, 0.0], [-2.06359, -1.191414, 0.0]], 'elements': ['C', 'C', 'C', 'N', 'N', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",225.87,na
+cc-334,InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H,334,C2H2N4,-0.25067,-0.1157,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.264638], [0.0, 0.0, -1.264638], [0.0, 1.196334, 0.662765], [0.0, -1.196334, 0.662765], [0.0, -1.196334, -0.662765], [0.0, 1.196334, -0.662765], [0.0, 0.0, 2.350329], [0.0, 0.0, -2.350329]], 'elements': ['C', 'C', 'N', 'N', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-335,InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2,335,C3H6S3,-0.23042,0.00063,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.604509, 0.403028], [1.389546, -0.802255, 0.403028], [-1.389546, -0.802255, 0.403028], [1.558415, 0.899751, -0.252324], [0.0, -1.799503, -0.252324], [-1.558415, 0.899751, -0.252324], [0.0, 1.543482, 1.496779], [1.336695, -0.771741, 1.496779], [-1.336695, -0.771741, 1.496779], [0.0, 2.660081, 0.122242], [2.303697, -1.33004, 0.122242], [-2.303697, -1.33004, 0.122242]], 'elements': ['C', 'C', 'C', 'S', 'S', 'S', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-336,InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,336,C7H14,-0.29707,0.08004,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.777428], [0.706403, 1.109865, 0.970849], [-0.706403, -1.109865, 0.970849], [0.0, 1.581156, -0.314759], [0.0, -1.581156, -0.314759], [0.303643, 0.705402, -1.543665], [-0.303643, -0.705402, -1.543665], [-0.74574, 0.457889, 2.441591], [0.74574, -0.457889, 2.441591], [1.716658, 0.775374, 0.695865], [-1.716658, -0.775374, 0.695865], [0.85476, 1.967147, 1.640549], [-0.85476, -1.967147, 1.640549], [0.334425, 2.602423, -0.540677], [-0.334425, -2.602423, -0.540677], [-1.086052, 1.649162, -0.154137], [1.086052, -1.649162, -0.154137], [1.396781, 0.625457, -1.642509], [-1.396781, -0.625457, -1.642509], [-0.042704, 1.225586, -2.44752], [0.042704, -1.225586, -2.44752]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-118.1,-72.9
+cc-337,InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,337,C8H16,-0.28497,0.07959,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.928236, 1.460446, 0.0], [-0.134589, 1.389574, 1.3145], [-0.134589, 1.389574, -1.3145], [0.633543, 0.083324, 1.61435], [0.633543, 0.083324, -1.61435], [-0.134589, -1.230806, 1.329882], [-0.134589, -1.230806, -1.329882], [0.203076, -1.935551, 0.0], [-1.483511, 2.408725, 0.0], [0.571112, 2.231581, 1.357246], [0.571112, 2.231581, -1.357246], [-0.850043, 1.556665, 2.132279], [-0.850043, 1.556665, -2.132279], [-1.69569, 0.67574, 0.0], [0.909794, 0.111474, 2.676495], [0.909794, 0.111474, -2.676495], [1.584598, 0.068652, 1.068858], [1.584598, 0.068652, -1.068858], [-1.217527, -1.055053, 1.394915], [-1.217527, -1.055053, -1.394915], [0.093565, -1.947621, 2.129552], [0.093565, -1.947621, -2.129552], [1.280148, -2.160317, 0.0], [-0.305362, -2.910017, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-126.1,na
+cc-340,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",340,CHOCOOH,-0.28476,-0.10896,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.751858, -0.752067, 0.0], [0.0, 0.584708, 0.0], [-0.146168, -1.801955, 0.0], [-0.576996, 1.6433, 0.0], [1.330132, 0.434954, 0.0], [-1.852913, -0.676265, 0.0], [1.508314, -0.529977, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-341,InChI=1S/H4N2/c1-2/h1-2H2,341,N2H4,-0.23987,0.07522,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.718282, -0.077509], [0.0, -0.718282, -0.077509], [-0.212841, 1.098427, 0.847039], [0.212841, -1.098427, 0.847039], [0.947729, 1.01013, -0.304479], [-0.947729, -1.01013, -0.304479]], 'elements': ['N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",95.18,109.337
+cc-342,InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1-,342,CFClCFCl,-0.25762,-0.00802,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.667986, 0.414868], [0.0, -0.667986, 0.414868], [0.0, 1.327896, 1.57341], [0.0, -1.327896, 1.57341], [0.0, 1.673786, -0.979406], [0.0, -1.673786, -0.979406]], 'elements': ['C', 'C', 'F', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",18.06,na
+cc-343,InChI=1S/CH2N2/c1-3-2/h1H2,343,CH2NN,-0.22076,-0.04706,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.141539], [0.0, 0.0, 0.151974], [0.0, 0.0, 1.297996], [0.0, 0.952908, -1.650279], [0.0, -0.952908, -1.650279]], 'elements': ['C', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",206.0,215.0
+cc-344,"InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3",344,C2H5SC2H5,-0.21319,0.03843,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.561082], [0.0, 1.406213, -0.622357], [0.0, -1.406213, -0.622357], [0.0, 2.734375, 0.134049], [0.0, -2.734375, 0.134049], [0.886366, 1.330133, -1.262942], [-0.886366, 1.330133, -1.262942], [0.886366, -1.330133, -1.262942], [-0.886366, -1.330133, -1.262942], [0.0, 3.571497, -0.57336], [0.0, -3.571497, -0.57336], [-0.886424, 2.82806, 0.770219], [0.886424, 2.82806, 0.770219], [0.886424, -2.82806, 0.770219], [-0.886424, -2.82806, 0.770219]], 'elements': ['S', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-83.5,na
+cc-345,"InChI=1S/C2H5F/c1-2-3/h2H2,1H3",345,C2H5F,-0.32183,0.10203,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.559475, 0.0], [1.124407, -0.458008, 0.0], [-1.228803, -0.096157, 0.0], [0.042386, 1.200868, 0.889643], [0.042386, 1.200868, -0.889643], [2.097518, 0.046685, 0.0], [1.065248, -1.095904, 0.887771], [1.065248, -1.095904, -0.887771]], 'elements': ['C', 'C', 'F', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-346,InChI=1S/CClFO/c2-1(3)4,346,COFCl,-0.33742,-0.04222,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.515958, 0.0], [-0.816368, 1.368835, 0.0], [-0.310567, -1.2101, 0.0], [1.312287, 0.72503, 0.0]], 'elements': ['C', 'O', 'Cl', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-426.77,na
+cc-347,InChI=1S/CF2O/c2-1(3)4,347,CF2O,-0.35365,-0.01796,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.323314], [0.0, 0.0, 0.142991], [0.0, 1.068697, -0.635804], [0.0, -1.068697, -0.635804]], 'elements': ['O', 'C', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-623.8,-620.0
+cc-348,"InChI=1S/CBr3F/c2-1(3,4)5",348,CFBr3,-0.28771,-0.089,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.447602], [0.0, 0.0, 1.784226], [0.0, 1.854421, -0.178511], [1.605975, -0.92721, -0.178511], [-1.605975, -0.92721, -0.178511]], 'elements': ['C', 'F', 'Br', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-349,"InChI=1S/CBrClF2/c2-1(3,4)5",349,CBrClF2,-0.30824,-0.05821,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.039899, 0.688575, 0.0], [0.551284, -1.204209, 0.0], [-1.732792, 0.886673, 0.0], [0.551284, 1.274579, 1.082591], [0.551284, 1.274579, -1.082591]], 'elements': ['C', 'Br', 'Cl', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-350,"InChI=1S/C2F3N/c3-2(4,5)1-6",350,CF3CN,-0.38374,-0.02797,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.326139], [0.0, 0.0, 1.157506], [0.0, 0.0, 2.315208], [0.0, 1.257148, -0.784987], [1.088722, -0.628574, -0.784987], [-1.088722, -0.628574, -0.784987]], 'elements': ['C', 'C', 'N', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-495.39,-491.61
+cc-351,"InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H",351,CF3CHF2,-0.35961,0.07892,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.119952, -0.601672, 0.0], [-0.604396, 0.749761, 0.0], [1.448292, -0.444501, 0.0], [-0.234394, -1.302169, 1.09078], [-0.234394, -1.302169, -1.09078], [-0.234394, 1.441227, -1.104959], [-0.234394, 1.441227, 1.104959], [-1.689765, 0.60894, 0.0]], 'elements': ['C', 'C', 'F', 'F', 'F', 'F', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-352,"InChI=1S/C2F4O/c3-1(7)2(4,5)6",352,CF3COF,-0.34503,-0.06581,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.076755, 0.584711, 0.0], [-0.307231, -0.90638, 0.0], [-1.403918, -1.353367, 0.0], [-1.019334, 1.341106, 0.0], [0.806971, 0.863803, 1.09055], [0.806971, 0.863803, -1.09055], [0.806971, -1.651274, 0.0]], 'elements': ['C', 'C', 'O', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-353,InChI=1S/C2HF3/c3-1-2(4)5/h1H,353,C2HF3,-0.25444,0.02652,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.43443, 0.0], [-0.705031, -0.689453, 0.0], [1.320213, 0.500087, 0.0], [-0.563077, 1.634422, 0.0], [-0.088647, -1.885455, 0.0], [-1.786218, -0.711361, 0.0]], 'elements': ['C', 'C', 'F', 'F', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-474.0,na
+cc-354,InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H,354,CHF2CHF2,-0.33778,0.07896,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.244627, 0.721597, 0.0], [0.244627, -0.721597, 0.0], [-1.337943, 0.780025, 0.0], [1.337943, -0.780025, 0.0], [0.244627, 1.343911, 1.105668], [0.244627, 1.343911, -1.105668], [-0.244627, -1.343911, 1.105668], [-0.244627, -1.343911, -1.105668]], 'elements': ['C', 'C', 'H', 'H', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-355,InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H,355,C6H4F2,-0.24637,-0.01334,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.695733, -0.536375], [0.0, -0.695733, -0.536375], [0.0, -1.398068, 0.661138], [0.0, -0.698227, 1.86739], [0.0, 0.698227, 1.86739], [0.0, 1.398068, 0.661138], [0.0, 1.351292, -1.709541], [0.0, -1.351292, -1.709541], [0.0, -2.48242, 0.628297], [0.0, -1.245754, 2.804652], [0.0, 1.245754, 2.804652], [0.0, 2.48242, 0.628297]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-283.0,na
+cc-356,InChI=1S/CH2BrF/c2-1-3/h1H2,356,CH2BrF,-0.28406,-0.00869,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.513802, -1.13685, 0.0], [-0.58601, -1.931865, 0.0], [0.0, 0.76572, 0.0], [1.095638, -1.296154, 0.907491], [1.095638, -1.296154, -0.907491]], 'elements': ['C', 'F', 'Br', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",11.63,na
+cc-357,"InChI=1S/CF8S/c2-1(3,4)10(5,6,7,8)9",357,SF5CF3,-0.3914,-0.08114,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.159334, -0.614537, 0.0], [-0.347031, 1.234196, 0.0], [-1.665995, 1.34992, 0.0], [0.156684, 1.807969, 1.082271], [0.156684, 1.807969, -1.082271], [-1.376982, -1.124251, 0.0], [0.156684, -0.642912, -1.621126], [1.713713, -0.142131, 0.0], [0.156684, -0.642912, 1.621126], [0.650622, -2.143941, 0.0]], 'elements': ['S', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",,-1770.0
+cc-358,"InChI=1S/CF4O/c2-1(3,4)6-5",358,CF3OF,-0.3544,-0.08814,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.324373, 0.197842, 0.0], [-1.062111, 0.338451, 0.0], [-1.555696, -1.003883, 0.0], [0.761182, 1.454248, 0.0], [0.761182, -0.441553, 1.080996], [0.761182, -0.441553, -1.080996]], 'elements': ['C', 'O', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-764.84,na
+cc-359,InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1+,359,CFClCClF,-0.25813,-0.0161,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.067275, 0.663683, 0.0], [0.067275, -0.663683, 0.0], [-1.264771, 1.242212, 0.0], [1.264771, -1.242212, 0.0], [1.264771, 1.754756, 0.0], [-1.264771, -1.754756, 0.0]], 'elements': ['C', 'C', 'F', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",18.19,na
+cc-360,InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,360,C6F6,-0.26948,-0.0298,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.393671, 0.0], [1.206954, 0.696835, 0.0], [1.206954, -0.696835, 0.0], [0.0, -1.393671, 0.0], [-1.206954, -0.696835, 0.0], [-1.206954, 0.696835, 0.0], [0.0, 2.72936, 0.0], [2.363695, 1.36468, 0.0], [2.363695, -1.36468, 0.0], [0.0, -2.72936, 0.0], [-2.363695, -1.36468, 0.0], [-2.363695, 1.36468, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-956.0,na
+cc-361,InChI=1S/CSi/c1-2,361,SiC,-0.24938,-0.19856,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.517091], [0.0, 0.0, -1.206546]], 'elements': ['Si', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",719.65,na
+cc-362,InChI=1S/CH2N2/c2-1-3/h2H2,362,NH2CN,-0.27263,0.03476,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.220004, 0.0], [-0.028403, 1.385638, 0.0], [0.097857, -1.124603, 0.0], [-0.243088, -1.573637, 0.843174], [-0.243088, -1.573637, -0.843174]], 'elements': ['C', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",134.0,na
+cc-364,InChI=1S/CHNO/c2-1-3/h3H,364,HOCN,-0.30827,0.00487,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.066091, 1.342795, 0.0], [0.0, 0.180034, 0.0], [-0.148209, -1.115984, 0.0], [0.723038, -1.551891, 0.0]], 'elements': ['N', 'C', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-365,InChI=1S/C2H4S/c1-2-3-1/h1-2H2,365,C2H4S,-0.22549,0.00835,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.87567], [0.0, 0.740881, -0.806065], [0.0, -0.740881, -0.806065], [-0.914816, 1.257996, -1.084485], [0.914816, 1.257996, -1.084485], [0.914816, -1.257996, -1.084485], [-0.914816, -1.257996, -1.084485]], 'elements': ['S', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",82.38,94.42
+cc-366,"InChI=1S/C2H3F3/c1-2(3,4)5/h1H3",366,CH3CF3,-0.37404,0.1064,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.476806], [0.0, 0.0, -0.029402], [0.0, -1.029317, 1.842426], [0.891415, 0.514659, 1.842426], [-0.891415, 0.514659, 1.842426], [0.0, 1.257229, -0.526359], [-1.088792, -0.628615, -0.526359], [1.088792, -0.628615, -0.526359]], 'elements': ['C', 'C', 'H', 'H', 'H', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-748.69,na
+cc-367,"InChI=1S/CH2F3P/c2-1(3,4)5/h5H2",367,CF3PH2,-0.29402,-0.00564,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.382028, -0.004269, 0.0], [-1.507055, -0.10782, 0.0], [0.87541, 1.25101, 0.0], [0.87541, -0.628566, 1.090773], [0.87541, -0.628566, -1.090773], [-1.661205, 0.849006, -1.039757], [-1.661205, 0.849006, 1.039757]], 'elements': ['C', 'P', 'F', 'F', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-368,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,368,C4H6O2,-0.24348,-0.08595,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.07981, 0.770963, 0.0], [0.07981, -0.770963, 0.0], [1.195272, 1.577324, 0.0], [-1.195272, -1.577324, 0.0], [-1.195272, 1.254939, 0.0], [1.195272, -1.254939, 0.0], [0.9567, 2.642234, 0.0], [-0.9567, -2.642234, 0.0], [1.802521, 1.324092, 0.876372], [1.802521, 1.324092, -0.876372], [-1.802521, -1.324092, 0.876372], [-1.802521, -1.324092, -0.876372]], 'elements': ['C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-326.7704,na
+cc-370,InChI=1S/C4H2/c1-3-4-2/h1-2H,370,C4H2,-0.25809,-0.02063,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.684389], [0.0, 0.0, -0.684389], [0.0, 0.0, 1.896627], [0.0, 0.0, -1.896627], [0.0, 0.0, 2.963008], [0.0, 0.0, -2.963008]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",464.0,na
+cc-372,InChI=1S/C2N2/c3-1-2-4,372,C2N2,-0.36921,-0.09382,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.690114], [0.0, 0.0, -0.690114], [0.0, 0.0, 1.853851], [0.0, 0.0, -1.853851]], 'elements': ['C', 'C', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",309.1,307.155
+cc-373,InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H,373,C6H4,-0.25844,-0.07014,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.625515, -1.237622], [0.0, -0.625515, -1.237622], [0.0, 1.461362, -0.133653], [0.0, -1.461362, -0.133653], [0.0, 0.703546, 1.058564], [0.0, -0.703546, 1.058564], [0.0, 2.54666, -0.134796], [0.0, -2.54666, -0.134796], [0.0, 1.229261, 2.011065], [0.0, -1.229261, 2.011065]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",440.0,na
+cc-374,InChI=1S/C3H4/c1-3-2/h1-2H2,374,CH2CCH2,-0.26296,0.02064,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.306849], [0.0, 0.0, -1.306849], [0.0, 0.927445, 1.876312], [0.0, -0.927445, 1.876312], [0.927445, 0.0, -1.876312], [-0.927445, 0.0, -1.876312]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",190.9,198.4
+cc-375,InChI=1S/C2H2O/c1-2-3/h1H2,375,CH2CO,-0.24048,-0.03594,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.213658], [0.0, 0.0, 0.101147], [0.0, 0.0, 1.272518], [0.0, 0.939075, -1.75254], [0.0, -0.939075, -1.75254]], 'elements': ['C', 'C', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-47.7,-44.508
+cc-376,InChI=1S/CHNS/c2-1-3/h3H,376,HSCN,-0.28885,-0.03511,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.070655, -1.004225, 0.0], [0.0, 0.700534, 0.0], [-0.01973, 1.865047, 0.0], [1.268586, -1.190937, 0.0]], 'elements': ['S', 'C', 'N', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-377,"InChI=1S/CH4O2/c2-1-3/h2-3H,1H2",377,CH2(OH)2,-0.27855,0.07562,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.531203], [0.0, 1.17319, -0.245819], [0.0, -1.17319, -0.245819], [-0.892275, -0.080764, 1.165016], [0.892275, 0.080764, 1.165016], [-0.803032, 1.150588, -0.792073], [0.803032, -1.150588, -0.792073]], 'elements': ['C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-378,InChI=1S/COS/c2-1-3,378,OCS,-0.30465,-0.0336,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.529131], [0.0, 0.0, -1.694056], [0.0, 0.0, 1.045452]], 'elements': ['C', 'O', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-141.7,-141.84
+cc-379,InChI=1S/CCl2S/c2-1(3)4,379,Cl2CS,-0.2664,-0.1132,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.141858], [0.0, 0.0, 1.751439], [0.0, 1.442521, -0.84924], [0.0, -1.442521, -0.84924]], 'elements': ['C', 'S', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-380,"InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)",380,NH2COOH,-0.27204,0.05299,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.039675, 0.124186, -0.001802], [-0.46977, 1.260502, 0.006165], [1.276502, -0.232299, -0.050211], [-0.835334, -0.984337, 0.002661], [1.947787, 0.497394, 0.131762], [1.54091, -1.183992, 0.155697], [-1.745324, -0.641741, 0.004228]], 'elements': ['C', 'O', 'N', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-382,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)",382,H2CO3,-0.29634,0.03508,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.099863], [0.0, 0.0, 1.310325], [0.0, 1.090978, -0.683034], [0.0, -1.090978, -0.683034], [0.0, 1.851054, -0.07662], [0.0, -1.851054, -0.07662]], 'elements': ['C', 'O', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-383,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",383,C3H2O2,-0.28681,-0.05108,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.488426, 0.0], [-0.227184, -0.94075, 0.0], [-0.475429, -2.12186, 0.0], [1.319855, 0.783341, 0.0], [-0.877824, 1.323273, 0.0], [-0.696134, -3.16617, 0.0], [1.375565, 1.758364, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-384,"InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",384,CaCO3,-0.17252,-0.12937,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.07149], [0.0, 0.0, -2.291188], [0.0, 0.0, 1.497715], [0.0, 1.141993, -0.324741], [0.0, -1.141993, -0.324741]], 'elements': ['C', 'O', 'Ca', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-386,InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H,386,CHCl2CHF2,-0.32094,-0.02559,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.398924, -0.22273, 0.0], [-0.364129, 1.108515, 0.0], [1.4778, -0.057097, 0.0], [-1.443005, 0.942881, 0.0], [-0.004684, -1.145695, 1.482777], [-0.004684, -1.145695, -1.482777], [-0.004684, 1.819619, 1.09947], [-0.004684, 1.819619, -1.09947]], 'elements': ['C', 'C', 'H', 'H', 'Cl', 'Cl', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-387,"InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",387,C2H4N2O2,-0.24402,-0.03417,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.773456, 0.0], [0.0, -0.773456, 0.0], [1.0409, 1.420827, 0.0], [-1.0409, -1.420827, 0.0], [-1.253653, 1.2689, 0.0], [1.253653, -1.2689, 0.0], [-1.407578, 2.266009, 0.0], [-2.027781, 0.617942, 0.0], [1.407578, -2.266009, 0.0], [2.027781, -0.617942, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-387.1,na
+cc-388,"InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)",388,C2H3NO3,,,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.011089, -0.796651, 0.0], [0.0, 0.748286, 0.0], [-1.075373, 1.342107, 0.0], [1.024145, -1.456009, 0.0], [-1.226759, -1.287473, 0.0], [1.228386, 1.290109, 0.0], [1.345393, 2.29312, 0.0], [2.032403, 0.676711, 0.0], [-1.819136, -0.499406, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'O', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-552.3,na
+cc-390,"InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3",390,C4H8O2,-0.25115,0.09357,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.075043, 0.012988, -0.221557], [-2.632966, -0.903243, -0.00424], [-2.62995, 0.866872, 0.178207], [-1.976027, 0.126244, -1.30487], [-0.701567, -0.050023, 0.408992], [-0.769923, -0.170589, 1.505803], [0.03807, 1.141404, 0.134804], [0.041187, -1.121117, -0.138047], [1.401658, -0.74871, 0.042458], [2.012351, -1.311286, -0.667667], [1.736687, -0.975801, 1.066771], [1.371551, 0.766115, -0.211492], [1.55711, 1.006462, -1.26645], [2.089066, 1.31682, 0.40798]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'O', 'O', 'C', 'H', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-350.2008,na
+cc-391,InChI=1S/C4H6/c1-3-4-2/h1-2H3,391,CH3CCCH3,-0.2406,0.0682,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.604587], [0.0, 0.0, -0.604587], [0.0, 0.0, 2.066118], [0.0, 0.0, -2.066118], [0.0, 1.021502, 2.466253], [-0.884646, -0.510751, 2.466253], [0.884646, -0.510751, 2.466253], [0.0, 1.021502, -2.466253], [0.884646, -0.510751, -2.466253], [-0.884646, -0.510751, -2.466253]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",145.2,159.0
+cc-392,InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2,392,C3H6O,-0.24167,0.08813,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.072598], [0.0, 0.0, -1.077789], [0.0, 1.036814, 0.064797], [0.0, -1.036814, 0.064797], [0.890791, 0.0, -1.710948], [-0.890791, 0.0, -1.710948], [0.892747, 1.672428, 0.13257], [-0.892747, 1.672428, 0.13257], [-0.892747, -1.672428, 0.13257], [0.892747, -1.672428, 0.13257]], 'elements': ['O', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-80.5,-60.475
+cc-394,"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",394,C3H8O2,-0.24456,0.0558,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.032955, 1.045278, -0.34431], [1.279615, 0.476723, 0.183647], [-1.27219, 0.39983, 0.28979], [-0.078415, 0.909124, -1.431901], [-0.036591, 2.126109, -0.14671], [1.3126, -0.929462, -0.102604], [-1.478052, -0.937457, -0.127828], [2.082948, -1.316564, 0.33935], [-0.609643, -1.373135, -0.061992], [2.135028, 0.982444, -0.28914], [1.346551, 0.646807, 1.270197], [-1.193437, 0.472447, 1.391011], [-2.169638, 0.95714, -0.002122]], 'elements': ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-392.0408,na
+cc-396,InChI=1S/C3O2/c4-2-1-3-5,396,C3O2,-0.29032,-0.06716,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.277549], [0.0, 0.0, -1.277549], [0.0, 0.0, 2.447931], [0.0, 0.0, -2.447931]], 'elements': ['C', 'C', 'C', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-97.6,-99.715
+cc-398,InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2,398,C4H8O2,-0.26018,0.09175,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.616798, -1.211584, 0.0], [0.015825, -0.764925, 1.174996], [0.015825, -0.764925, -1.174996], [0.015825, 0.660273, 1.244369], [0.015825, 0.660273, -1.244369], [0.682355, 1.254065, 0.0], [-0.557003, -2.301137, 0.0], [-1.674904, -0.882243, 0.0], [0.547855, 0.924899, 2.162381], [-1.022262, 1.027745, 1.33038], [0.547855, 0.924899, -2.162381], [-1.022262, 1.027745, -1.33038], [1.745916, 0.990358, 0.0], [0.598353, 2.348367, 0.0]], 'elements': ['C', 'O', 'O', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-338.4,na
+cc-400,InChI=1S/CBrN/c2-1-3,400,BrCN,-0.32202,-0.03888,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.13694], [0.0, 0.0, -2.300545], [0.0, 0.0, 0.655013]], 'elements': ['C', 'N', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",186.19,192.75
+cc-401,InChI=1S/CClN/c2-1-3,401,ClCN,-0.33628,-0.01494,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.984521], [0.0, 0.0, -0.661116], [0.0, 0.0, -1.824309]], 'elements': ['Cl', 'C', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",134.2,133.505
+cc-402,InChI=1S/CSe2/c2-1-3,402,CSe2,-0.25401,-0.07882,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.690765], [0.0, 0.0, -1.690765]], 'elements': ['C', 'Se', 'Se'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-403,InChI=1S/CHNO/c1-2-3/h1H,403,HCNO,-0.27085,0.02108,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.187895], [0.0, 0.0, -0.020758], [0.0, 0.0, -1.184895], [0.0, 0.0, -2.248487]], 'elements': ['O', 'N', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-405,"InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3",405,CH3CCl(CH3)CH3,-0.28549,0.02007,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.370284], [0.0, 0.0, 1.493794], [0.0, 1.461553, -0.817514], [1.265742, -0.730776, -0.817514], [-1.265742, -0.730776, -0.817514], [0.0, 1.505527, -1.914264], [1.303824, -0.752763, -1.914264], [-1.303824, -0.752763, -1.914264], [0.887784, 1.986178, -0.452457], [-0.887784, 1.986178, -0.452457], [1.276188, -1.761932, -0.452457], [2.163972, -0.224246, -0.452457], [-2.163972, -0.224246, -0.452457], [-1.276188, -1.761932, -0.452457]], 'elements': ['C', 'Cl', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-179.8702,na
+cc-406,"InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3",406,C5H10,-0.22565,0.038,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.508666, 0.496418, 0.0], [-1.972649, -0.492544, 0.0], [-1.880218, 1.040915, 0.879553], [-1.880218, 1.040915, -0.879553], [0.267725, -2.099817, 0.0], [0.649748, -2.635983, -0.879808], [0.649748, -2.635983, 0.879808], [-0.82115, -2.197771, 0.0], [0.735131, -0.67115, 0.0], [1.820188, -0.553034, 0.0], [0.0, 0.451257, 0.0], [0.663744, 1.808447, 0.0], [1.755572, 1.729593, 0.0], [0.365686, 2.396482, 0.879862], [0.365686, 2.396482, -0.879862]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-40.8,-13.4
+cc-407,"InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3",407,CH2(SH)CH(CH3)CH3,-0.23192,0.02801,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.017499, 1.455932, 0.165078], [0.123978, 2.049559, -0.053615], [1.181133, 1.487227, 1.250106], [1.872088, 1.945174, -0.31623], [-1.919722, 0.067541, -0.124266], [-2.71055, -0.875133, 0.431658], [2.170251, -0.78496, -0.060622], [2.0998, -1.810691, -0.441295], [3.026063, -0.30432, -0.548252], [2.387837, -0.838514, 1.013916], [-0.306688, -0.723597, 0.327661], [-0.330646, -1.763991, -0.0103], [-0.198566, -0.716902, 1.418145], [0.878929, 0.006748, -0.323339], [0.70448, 0.022188, -1.408538]], 'elements': ['C', 'H', 'H', 'H', 'S', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-96.48304,na
+cc-408,"InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3",408,CH3CH(SH)CH2CH3,-0.23286,0.02886,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.003046, -1.20758, -0.006965], [1.215868, -1.002244, 1.31297], [1.192793, 1.588605, -0.014472], [1.391545, 1.633184, 1.063466], [0.759763, 2.552186, -0.312689], [0.227397, 0.447365, -0.346088], [0.075084, 0.413479, -1.432733], [-1.137921, 0.623806, 0.33907], [-1.470245, 1.653944, 0.142687], [-1.001848, 0.551629, 1.427444], [-2.224393, -0.351262, -0.119113], [-2.405819, -0.260368, -1.197361], [-1.939273, -1.387572, 0.085887], [-3.170159, -0.147817, 0.395394], [2.149088, 1.463785, -0.530006]], 'elements': ['S', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-96.10648,na
+cc-409,"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",409,C4H10O2,-0.24951,0.08035,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.474026, -0.497513, 1.112403], [-0.474026, -0.497513, -1.112403], [-0.474026, 0.268772, 2.298515], [-0.474026, 0.268772, -2.298515], [0.103371, 0.144884, 0.0], [1.624736, -6e-05, 0.0], [0.540244, 0.463208, 2.679629], [0.540244, 0.463208, -2.679629], [-1.019323, -0.31267, 3.046063], [-1.019323, -0.31267, -3.046063], [-0.983566, 1.235707, 2.158246], [-0.983566, 1.235707, -2.158246], [-0.184422, 1.215668, 0.0], [1.878962, -1.064113, 0.0], [2.067415, 0.470973, -0.884492], [2.067415, 0.470973, 0.884492]], 'elements': ['O', 'O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-389.7396,na
+cc-410,"InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3",410,C5H6O,-0.21254,0.0233,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.03856, -0.24622, 0.0], [0.0, 0.647829, 0.0], [0.494446, -1.499616, 0.0], [-1.184559, -0.028426, 0.0], [-0.862641, -1.427696, 0.0], [0.361655, 2.092556, 0.0], [1.200766, -2.315802, 0.0], [-2.170863, 0.415157, 0.0], [-1.552699, -2.260158, 0.0], [-0.546322, 2.701951, 0.0], [0.953614, 2.360363, 0.884105], [0.953614, 2.360363, -0.884105]], 'elements': ['O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-412,"InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H",412,C6H5CCH,-0.23103,-0.02851,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.593855], [0.0, 0.0, 2.024167], [0.0, 1.213156, -0.119848], [0.0, -1.213156, -0.119848], [0.0, 1.208687, -1.512522], [0.0, -1.208687, -1.512522], [0.0, 0.0, -2.212803], [0.0, 0.0, 3.234288], [0.0, 0.0, 4.300519], [0.0, 2.150265, 0.4282], [0.0, -2.150265, 0.4282], [0.0, 2.151287, -2.053061], [0.0, -2.151287, -2.053061], [0.0, 0.0, -3.299402]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",306.6,na
+cc-413,InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H,413,C6H4F2,-0.24125,-0.02099,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.376732], [0.0, 0.0, -1.376732], [0.0, 1.216519, 0.698487], [0.0, -1.216519, 0.698487], [0.0, -1.216519, -0.698487], [0.0, 1.216519, -0.698487], [0.0, 0.0, 2.723826], [0.0, 0.0, -2.723826], [0.0, 2.144041, 1.262164], [0.0, -2.144041, 1.262164], [0.0, -2.144041, -1.262164], [0.0, 2.144041, -1.262164]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-306.7,na
+cc-414,"InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3",414,CH2ClCH2CH3,-0.29043,0.02681,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.587658, 0.0], [0.916459, -0.628835, 0.0], [2.3933, -0.213058, 0.0], [-1.757499, 0.113561, 0.0], [0.149034, 1.206122, 0.888261], [0.149034, 1.206122, -0.888261], [0.696866, -1.244341, -0.880106], [0.696866, -1.244341, 0.880106], [3.042249, -1.095223, 0.0], [2.64244, 0.383269, -0.885875], [2.64244, 0.383269, 0.885875]], 'elements': ['C', 'C', 'C', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-131.9,-111.2
+cc-416,"InChI=1S/C2H4N2/c3-1-2-4/h1,3H2",416,NH2CH2CN,-0.27186,0.01733,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.457193, 0.721672, 0.0], [0.0, 0.830685, 0.0], [0.729788, -0.458663, 0.0], [1.247052, -1.498546, 0.0], [-1.767386, 0.197284, 0.815931], [-1.767386, 0.197284, -0.815931], [0.313518, 1.405711, 0.878354], [0.313518, 1.405711, -0.878354]], 'elements': ['N', 'C', 'C', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-417,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",417,CH2SHCH2SH,-0.23955,0.00181,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.763201, 0.0], [0.0, -0.763201, 0.0], [1.75451, -1.347958, 0.0], [-1.75451, 1.347958, 0.0], [1.473341, -2.668725, 0.0], [-1.473341, 2.668725, 0.0], [-0.509004, -1.143302, 0.88997], [-0.509004, -1.143302, -0.88997], [0.509004, 1.143302, 0.88997], [0.509004, 1.143302, -0.88997]], 'elements': ['C', 'C', 'S', 'S', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-9.33032,na
+cc-418,"InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3",418,CH3OC2H5,-0.24984,0.09375,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.319973, 1.24257, 0.0], [0.015325, 0.709791, 0.0], [0.0, -0.70608, 0.0], [-1.446451, -1.173655, 0.0], [1.226747, 2.332109, 0.0], [1.889693, 0.934081, 0.892591], [1.889693, 0.934081, -0.892591], [0.532292, -1.092661, -0.887189], [0.532292, -1.092661, 0.887189], [-1.496363, -2.26817, 0.0], [-1.96904, -0.801059, 0.886924], [-1.96904, -0.801059, -0.886924]], 'elements': ['C', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-216.5,-193.6
+cc-419,"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",419,CH3NHNHCH3,-0.21538,0.08457,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.158076, 0.694888, -0.682466], [0.158076, -0.694888, -0.682466], [0.158076, 1.452682, 0.528383], [-0.158076, -1.452682, 0.528383], [-1.149446, 0.769803, -0.89757], [1.149446, -0.769803, -0.89757], [-0.131302, 2.495314, 0.357222], [-0.335647, 1.108665, 1.452607], [1.241905, 1.430514, 0.694708], [0.131302, -2.495314, 0.357222], [0.335647, -1.108665, 1.452607], [-1.241905, -1.430514, 0.694708]], 'elements': ['N', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-420,"InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",420,C5H12S,-0.2321,0.02744,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.544172, 0.666906, 0.0], [1.897829, 1.708557, 0.0], [-2.555903, -0.27729, 0.0], [-2.943058, -1.571715, 0.0], [-0.732893, -0.588258, 0.0], [0.0, 0.757652, 0.0], [2.09863, -0.000103, 1.268545], [2.09863, -0.000103, -1.268545], [-0.478142, -1.173751, 0.88763], [-0.478142, -1.173751, -0.88763], [-0.318727, 1.332225, -0.879978], [-0.318727, 1.332225, 0.879978], [3.192352, 0.069143, -1.297281], [3.192352, 0.069143, 1.297281], [1.839558, -1.064948, 1.315218], [1.839558, -1.064948, -1.315218], [1.709181, 0.478946, 2.174961], [1.709181, 0.478946, -2.174961]], 'elements': ['C', 'H', 'S', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-114.6416,na
+cc-421,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",421,C4H9NO,-0.24336,0.03394,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.738613, -0.194141, 0.032772], [-2.892474, -0.305999, 1.11342], [-3.523638, 0.469303, -0.346942], [-2.887515, -1.179991, -0.425675], [-1.348065, 0.366609, -0.275477], [-1.233438, 0.505425, -1.358389], [-1.224675, 1.3582, 0.171935], [-0.21751, -0.532552, 0.236611], [-0.251605, -1.516279, -0.250863], [-0.353009, -0.715811, 1.313195], [2.184778, -0.774168, -0.168623], [3.127427, -0.409641, -0.171417], [2.059297, -1.772704, -0.100909], [1.159723, 0.106409, 0.058052], [1.344121, 1.313591, 0.115533]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'N', 'H', 'H', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-279.17,na
+cc-422,"InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3",422,C3H5ClO2,-0.30268,-0.00581,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.558793, 0.678105, -3e-06], [-1.165896, -1.103719, 0.888712], [-1.165899, -1.103717, -0.888717], [-1.397046, -0.510777, -2e-06], [-3.042292, 0.578372, 0.888377], [-3.507836, -0.888014, 1e-06], [-3.042295, 0.578376, -0.88837], [-2.833701, -0.024985, 2e-06], [1.458552, 1.620934, 0.0], [1.500951, -1.009752, 0.0], [0.765743, 0.654459, 3e-06]], 'elements': ['O', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'O', 'Cl', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-459.4,na
+cc-423,"InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3",423,CH3CH(CH3)ONO,-0.26773,-0.07242,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.551183, 0.000118, -1.364542], [0.813379, 1.4e-05, -0.299493], [2.520266, 1.317244, -0.488], [1.782607, 1.315298, 1.128106], [0.981317, 2.161338, -0.211905], [1.569018, 1.277156, 0.054326], [2.521598, -1.315629, -0.48778], [0.983263, -2.161212, -0.21295], [1.783027, -1.315071, 1.127893], [1.569999, -1.276606, 0.054014], [-0.436796, -0.000736, 0.438488], [-2.564804, -0.00027, 0.157447], [-1.546406, 0.000369, -0.444483]], 'elements': ['H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'O', 'O', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-133.4696,na
+cc-424,InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H,424,C6H4Cl2,-0.25437,-0.02664,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 2.080262], [0.0, 1.214161, 1.393074], [0.0, -1.214161, 1.393074], [0.0, 1.196053, -0.001107], [0.0, -1.196053, -0.001107], [0.0, 0.0, -0.717877], [0.0, 2.714353, -0.885122], [0.0, -2.714353, -0.885122], [0.0, 0.0, 3.166421], [0.0, 2.158703, 1.925466], [0.0, -2.158703, 1.925466], [0.0, 0.0, -1.801111]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'Cl', 'Cl', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-425,"InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2",425,C3H4O2,-0.25938,-0.05069,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.023802, 0.765809, 0.262464], [-1.044477, -0.358944, 0.110751], [1.351988, 0.360329, -0.240254], [-2.193248, -0.172674, -0.212778], [1.868682, -0.697578, 0.043619], [0.074278, 0.962521, 1.342022], [-0.396861, 1.676017, -0.2149], [-0.649637, -1.371673, 0.327112], [1.866497, 1.091992, -0.89873]], 'elements': ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-426,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",426,C5H6,-0.21157,-0.00984,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.877808, 0.0, 1.882155], [-0.877808, 0.0, 1.882155], [0.0, 2.21412, 0.610979], [0.0, -2.21412, 0.610979], [0.0, 1.347022, -1.887642], [0.0, -1.347022, -1.887642], [0.0, 1.181307, 0.281556], [0.0, -1.181307, 0.281556], [0.0, 0.0, 1.217522], [0.0, 0.735086, -0.991232], [0.0, -0.735086, -0.991232]], 'elements': ['H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",134.3,151.4
+cc-427,"InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",427,C5H11Cl,-0.28808,0.0283,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.498359, 0.103508, 0.0], [-2.465225, 1.647378, 0.0], [0.0, 0.373063, 0.0], [0.811859, -0.931373, 0.0], [2.327759, -0.692086, 0.0], [3.140351, -1.990508, 0.0], [4.216959, -1.786565, 0.0], [-1.812001, -0.449757, 0.888288], [-1.812001, -0.449757, -0.888288], [0.257782, 0.974797, -0.880418], [0.257782, 0.974797, 0.880418], [0.540798, -1.53412, 0.879352], [0.540798, -1.53412, -0.879352], [2.597982, -0.089297, 0.878242], [2.597982, -0.089297, -0.878242], [2.916543, -2.598865, 0.884943], [2.916543, -2.598865, -0.884943]], 'elements': ['C', 'Cl', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-175.2,na
+cc-428,"InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3",428,C3H7ONO,-0.27049,-0.07484,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.213574, -0.921223, 0.182515], [-1.767869, 0.459461, -0.314773], [-0.409557, 0.8959, 0.221983], [0.581832, -0.026758, -0.288576], [1.811663, 0.205514, 0.316759], [2.594938, -0.560428, -0.14502], [-3.199088, -1.181541, -0.218117], [-2.28122, -0.943304, 1.277061], [-1.506462, -1.696577, -0.126901], [-1.734243, 0.475212, -1.411148], [-2.497171, 1.222675, -0.012547], [-0.149289, 1.906191, -0.112664], [-0.382323, 0.871417, 1.317419]], 'elements': ['C', 'C', 'C', 'O', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-118.8256,na
+cc-430,InChI=1S/2CH3.Zn/h2*1H3;,430,Zn(CH3)2,-0.24549,0.00491,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.920547], [0.0, 0.0, -1.920547], [0.0, 1.017424, 2.332051], [0.0, 1.017424, -2.332051], [-0.881115, -0.508712, 2.332051], [0.881115, -0.508712, 2.332051], [0.881115, -0.508712, -2.332051], [-0.881115, -0.508712, -2.332051]], 'elements': ['Zn', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",55.4,na
+cc-433,"InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3",433,C5H6S,-0.22157,-0.00455,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.396496, -1.545745, 0.0], [-1.4403, -1.03315, 0.0], [-2.141285, 1.077315, 0.0], [-1.300807, 0.390033, 0.0], [0.0, 0.81757, 0.0], [-0.046363, -2.745724, 0.0], [-0.238876, -1.681341, 0.0], [1.086525, -0.555618, 0.0], [-0.317196, 2.928369, 0.0], [1.135367, 2.435514, 0.883936], [1.135367, 2.435514, -0.883936], [0.521018, 2.224328, 0.0]], 'elements': ['H', 'C', 'H', 'C', 'C', 'H', 'C', 'S', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",84.34944,na
+cc-434,"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2",434,CH2CHOH,-0.2284,0.04172,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.216704, -0.107415, 0.0], [0.0, 0.440217, 0.0], [-1.197319, -0.210359, 0.0], [1.370844, -1.184377, 0.0], [2.09778, 0.523144, 0.0], [-0.159225, 1.514971, 0.0], [-1.031073, -1.167673, 0.0]], 'elements': ['C', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-128.0,na
+cc-435,InChI=1S/C2H3FO/c1-2(3)4/h1H3,435,CH3COF,-0.30552,-0.01367,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.187075, 0.0], [1.032475, -0.901975, 0.0], [0.15692, 1.367274, 0.0], [-1.253123, -0.345317, 0.0], [2.031958, -0.466758, 0.0], [0.897967, -1.537092, 0.881832], [0.897967, -1.537092, -0.881832]], 'elements': ['C', 'C', 'O', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-442.1,-432.4
+cc-436,"InChI=1S/CBr4/c2-1(3,4)5",436,CBr4,-0.28655,-0.1015,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.128849, 1.128849, 1.128849], [-1.128849, -1.128849, 1.128849], [-1.128849, 1.128849, -1.128849], [1.128849, -1.128849, -1.128849]], 'elements': ['C', 'Br', 'Br', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",120.0,150.0
+cc-437,InChI=1S/CH4/h1H4/i1D4,437,CD4,-0.38906,0.1179,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.631232, 0.631232, 0.631232], [-0.631232, -0.631232, 0.631232], [-0.631232, 0.631232, -0.631232], [0.631232, -0.631232, -0.631232]], 'elements': ['C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-438,InChI=1S/CH3F/c1-2/h1H3/i1D3,438,CD3F,-0.3325,0.1058,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.62999], [0.0, 0.0, 0.752749], [0.0, 1.032777, -0.998267], [0.894411, -0.516388, -0.998267], [-0.894411, -0.516388, -0.998267]], 'elements': ['C', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-439,"InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3",439,CH2CHCHClCH3,-0.26932,-0.01441,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[3.208255, -0.792068, 0.425623], [1.206782, -0.106474, 0.428379], [2.438312, -0.548026, -1.238405], [2.338384, -0.500578, -0.156077], [0.1591, 0.255878, -1.400519], [-0.005346, 0.344409, -0.3243], [-0.663904, 1.833154, 1.113021], [-1.363969, 2.029424, -0.507148], [0.337083, 2.464876, -0.213067], [-0.458455, 1.754068, 0.040789], [1.12697, -0.074889, 1.514504], [-1.395884, -0.830406, 0.021955]], 'elements': ['H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-45.6056,na
+cc-440,"InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3",440,C6H12,-0.23899,0.03101,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.955697, -1.818237, 0.0], [-0.063817, -0.82198, 0.0], [-0.516719, 0.63313, 0.0], [1.421399, -1.106701, 0.0], [-0.063817, 1.383671, 1.267658], [-0.063817, 1.383671, -1.267658], [-0.650297, -2.862279, 0.0], [-2.026876, -1.628891, 0.0], [-1.615073, 0.624088, 0.0], [1.61503, -2.183693, 0.0], [1.916569, -0.677205, -0.880271], [1.916569, -0.677205, 0.880271], [-0.485797, 2.395582, 1.284703], [-0.392016, 0.86339, 2.174398], [1.027254, 1.482959, 1.310343], [-0.485797, 2.395582, -1.284703], [-0.392016, 0.86339, -2.174398], [1.027254, 1.482959, -1.310343]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-65.85616,na
+cc-441,InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3,441,C6H12,-0.21782,0.03729,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.6748, 0.0, 0.0], [-0.6748, 0.0, 0.0], [1.5297, 1.2495, 0.0], [1.5297, -1.2495, 0.0], [-1.5297, -1.2495, 0.0], [-1.5297, 1.2495, 0.0], [0.9648, 2.1824, 0.0], [0.9648, -2.1824, 0.0], [-0.9648, -2.1824, 0.0], [-0.9648, 2.1824, 0.0], [2.1903, 1.2618, 0.8788], [2.1903, 1.2618, -0.8788], [2.1903, -1.2618, -0.8788], [2.1903, -1.2618, 0.8788], [-2.1903, -1.2618, 0.8788], [-2.1903, -1.2618, -0.8788], [-2.1903, 1.2618, -0.8788], [-2.1903, 1.2618, 0.8788]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-70.2912,na
+cc-442,"InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)",442,C4H9NO,-0.2413,0.0358,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.358552, 1.269578, -0.023306], [0.856838, 2.175897, -0.381416], [1.39548, 1.31269, 1.069574], [2.384033, 1.272374, -0.409546], [1.358723, -1.269507, -0.022809], [0.857128, -2.176037, -0.380553], [1.395669, -1.31218, 1.070087], [0.616159, -0.000103, -0.470918], [0.542699, -0.000319, -1.567657], [-1.82564, -0.000164, -0.75906], [-2.771179, -0.000216, -0.402481], [-1.68297, -0.000657, -1.756818], [-0.791957, -8.9e-05, 0.136423], [-0.97891, 0.00033, 1.345619], [2.384198, -1.272317, -0.409062]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'N', 'H', 'H', 'C', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-282.6,na
+cc-443,"InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3",443,C5H12O,-0.25975,0.06819,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.008822, 0.024908, 0.216414], [-1.282576, -0.681672, -0.249881], [1.263227, -0.721774, -0.212546], [-2.568424, -0.019963, 0.253711], [2.560539, -0.036622, 0.230344], [-0.048824, 1.348017, -0.331246], [-0.024443, 0.08404, 1.320361], [-1.240079, -1.726821, 0.08466], [-1.277961, -0.700148, -1.348109], [1.253557, -0.823069, -1.305891], [1.226829, -1.73805, 0.203236], [-3.454345, -0.546048, -0.119449], [-2.614132, -0.027127, 1.350137], [-2.621, 1.020897, -0.07784], [3.438155, -0.62171, -0.064685], [2.666601, 0.954157, -0.228185], [2.597061, 0.086859, 1.320666], [0.656685, 1.863622, 0.086815]], 'elements': ['C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-314.7,na
+cc-444,"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3",444,C7H16,-0.2978,0.08662,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.572794, 0.139757, -0.208967], [-0.590511, 0.112533, -1.31103], [-0.770094, 1.59997, 0.228927], [-1.713585, -0.769425, 0.294526], [0.790664, -0.419174, 0.248481], [-3.102196, -0.445054, -0.26852], [2.02374, 0.255682, -0.368878], [3.337065, -0.417749, 0.044698], [-0.759791, 1.681457, 1.324381], [0.020261, 2.250524, -0.159971], [-1.724247, 2.004087, -0.125328], [-1.744782, -0.727135, 1.393597], [-1.466213, -1.809449, 0.039462], [0.826651, -1.491759, 0.006458], [0.854155, -0.355682, 1.346169], [-3.842608, -1.176941, 0.074423], [-3.454491, 0.544652, 0.042124], [-3.098639, -0.467129, -1.365686], [2.05915, 1.314539, -0.082444], [1.93385, 0.238323, -1.464735], [4.202318, 0.078283, -0.40995], [3.471339, -0.389524, 1.133209], [3.356761, -1.470817, -0.26228]], 'elements': ['C', 'H', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-192.3,na
+cc-445,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-",445,CH3CHCHCH3,-0.23461,0.03685,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.669177, 0.664024], [0.0, -0.669177, 0.664024], [0.0, 1.593429, -0.521744], [0.0, -1.593429, -0.521744], [0.0, 1.169464, 1.633273], [0.0, -1.169464, 1.633273], [0.0, 1.061198, -1.476904], [0.0, -1.061198, -1.476904], [-0.88007, 2.250796, -0.505024], [0.88007, 2.250796, -0.505024], [0.88007, -2.250796, -0.505024], [-0.88007, -2.250796, -0.505024]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-7.8,na
+cc-446,"InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3",446,CH2CCHCH3,-0.24615,0.02467,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.684699, 1.830276, 0.0], [0.0, 0.715818, 0.0], [0.681147, -0.401886, 0.0], [0.073869, -1.78527, 0.0], [-0.983242, 2.31776, 0.926764], [-0.983242, 2.31776, -0.926764], [1.771418, -0.345346, 0.0], [-1.018628, -1.738677, 0.0], [0.395896, -2.352559, -0.882802], [0.395896, -2.352559, 0.882802]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",162.3,175.8
+cc-447,"InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3",447,C7H16,-0.29984,0.08758,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.827092, -0.905061, -0.042683], [-1.646721, 0.030727, -0.344112], [-0.330945, -0.569204, 0.190517], [0.945338, 0.187725, -0.202366], [2.229847, -0.512038, 0.262168], [3.504338, 0.245851, -0.123423], [-1.921363, 1.437317, 0.209992], [-3.764018, -0.509629, -0.452951], [-2.667099, -1.90201, -0.47065], [-2.964363, -1.026312, 1.039987], [-1.55431, 0.111983, -1.438686], [-0.39055, -0.637218, 1.288089], [-0.248595, -1.604811, -0.171589], [0.975214, 0.307155, -1.296139], [0.925136, 1.204081, 0.214203], [2.197029, -0.641292, 1.353477], [2.263636, -1.525699, -0.161964], [4.402921, -0.279012, 0.220771], [3.582673, 0.361824, -1.211566], [3.516455, 1.250638, 0.31683], [-1.997157, 1.416935, 1.30552], [-1.130927, 2.146994, -0.056463], [-2.866461, 1.834469, -0.179424]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-195.0,na
+cc-448,"InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2",448,C5H8,-0.24948,0.00649,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.665237], [0.0, 1.253769, -0.177722], [0.0, -1.253769, -0.177722], [0.961944, 2.176854, -0.176915], [-0.961944, -2.176854, -0.176915], [-0.883743, -0.009058, 1.319145], [0.883743, 0.009058, 1.319145], [-0.859293, 1.374224, -0.838579], [0.859293, -1.374224, -0.838579], [0.911663, 3.057516, -0.81177], [-0.911663, -3.057516, -0.81177], [1.837838, 2.088862, 0.463317], [-1.837838, -2.088862, 0.463317]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",105.7,121.6
+cc-449,"InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3",449,C5H8,-0.24517,0.02392,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.469759, -1.089909, 0.0], [-1.401938, 0.437849, 0.0], [0.0, 1.013883, 0.0], [1.113263, 0.324938, 0.0], [2.229609, -0.357014, 0.0], [-1.937926, 0.835756, 0.874423], [-1.937926, 0.835756, -0.874423], [-0.974339, -1.507075, -0.883339], [-2.510695, -1.430825, 0.0], [-0.974339, -1.507075, 0.883339], [0.069667, 2.103673, 0.0], [2.719253, -0.654347, -0.926083], [2.719253, -0.654347, 0.926083]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",140.7,160.5
+cc-450,"InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3",450,C5H8,-0.24142,0.03293,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.414647], [0.0, 1.309813, 0.413309], [0.0, -1.309813, 0.413309], [-0.876033, 2.177309, -0.460547], [0.876033, -2.177309, -0.460547], [0.678044, 1.83312, 1.091275], [-0.678044, -1.83312, 1.091275], [-1.514801, 2.828418, 0.150567], [-0.267165, 2.831833, -1.09794], [-1.518979, 1.570613, -1.104413], [1.514801, -2.828418, 0.150567], [0.267165, -2.831833, -1.09794], [1.518979, -1.570613, -1.104413]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",133.1,152.6
+cc-451,"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3",451,CH2ClCHCHCH3,-0.25844,-0.01083,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.768721, 0.839458, 0.090913], [0.527568, 0.20184, 0.453444], [1.604456, 0.217615, -0.338277], [2.934474, -0.387624, -0.000614], [-2.112583, -0.40568, -0.093173], [-1.130391, 1.520866, 0.864232], [-0.714492, 1.369235, -0.861619], [0.568858, -0.291225, 1.424142], [1.531529, 0.706837, -1.311469], [2.924406, -0.862032, 0.985929], [3.218957, -1.146047, -0.742191], [3.728381, 0.37119, -0.007877]], 'elements': ['C', 'C', 'C', 'C', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-49.3712,na
+cc-453,"InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",453,C6H12,-0.24843,0.02684,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[3.093898, -0.162761, -0.437756], [2.044246, -0.216125, 0.383166], [0.777048, 0.580446, 0.231815], [-0.475596, -0.303438, 0.080127], [-1.776619, 0.502042, -0.025096], [-3.021321, -0.379475, -0.170088], [3.107785, 0.495412, -1.304661], [3.980417, -0.770392, -0.275924], [2.077151, -0.893869, 1.238834], [0.644288, 1.224784, 1.115231], [0.863614, 1.251619, -0.633203], [-0.361063, -0.937906, -0.809775], [-0.54133, -0.989649, 0.937453], [-1.880443, 1.139381, 0.864745], [-1.710557, 1.186443, -0.882822], [-3.932818, 0.22452, -0.245432], [-2.961368, -1.005517, -1.068861], [-3.135609, -1.048971, 0.691403]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-42.09104,na
+cc-454,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",454,C6H10,-0.24557,0.01947,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.422858, 0.647737, -0.294176], [0.422858, -0.647737, -0.294176], [0.422858, 1.89158, -0.337444], [-0.422858, -1.89158, -0.337444], [0.440132, 2.842847, 0.596583], [-0.440132, -2.842847, 0.596583], [-1.090613, 0.628878, -1.169235], [-1.067737, 0.662001, 0.593009], [1.090613, -0.628878, -1.169235], [1.067737, -0.662001, 0.593009], [1.073012, 1.992158, -1.209024], [-1.073012, -1.992158, -1.209024], [1.07848, 3.718527, 0.512179], [-0.188383, 2.784099, 1.483291], [-1.07848, -3.718527, 0.512179], [0.188383, -2.784099, 1.483291]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",85.3536,na
+cc-455,InChI=1S/CH3F/c1-2/h1H3,455,CH3F,-0.3325,0.10577,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.630261], [0.0, 0.0, 0.752938], [0.0, 1.032772, -0.998292], [0.894407, -0.516386, -0.998292], [-0.894407, -0.516386, -0.998292]], 'elements': ['C', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-255.0,-246.971
+cc-456,"InChI=1S/CH5P/c1-2/h2H2,1H3",456,CH3PH2,-0.25128,0.03392,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.070722, 1.196527, 0.0], [0.070722, -0.679098, 0.0], [-0.929535, 1.636974, 0.0], [0.613047, 1.549172, 0.882857], [0.613047, 1.549172, -0.882857], [-0.890863, -0.864009, -1.036007], [-0.890863, -0.864009, 1.036007]], 'elements': ['C', 'P', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",,na
+cc-457,InChI=1S/C2HBr/c1-2-3/h1H,457,HCCBr,-0.26641,0.0036,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -2.314339], [0.0, 0.0, -1.108052], [0.0, 0.0, 0.683271], [0.0, 0.0, -3.380144]], 'elements': ['C', 'C', 'Br', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",269.0,na
+cc-458,InChI=1S/C2HCl/c1-2-3/h1H,458,HCCCl,-0.27364,0.02662,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.824298], [0.0, 0.0, -0.618852], [0.0, 0.0, 1.032303], [0.0, 0.0, -2.890246]], 'elements': ['C', 'C', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",213.8,na
+cc-459,"InChI=1S/C2H5N/c1-2-3/h2H,1,3H2",459,CH2CHNH2,-0.20066,0.0513,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.252257, -0.196658, 0.018655], [0.068982, 0.429869, -0.001923], [-1.191192, -0.166911, -0.092365], [1.332684, -1.28129, 0.028411], [2.176064, 0.369588, -0.002523], [0.026113, 1.517858, -0.017214], [-1.199195, -1.157049, 0.128284], [-1.924753, 0.320007, 0.409208]], 'elements': ['C', 'C', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-460,InChI=1S/CH2ClF/c2-1-3/h1H2,460,CH2FCl,-0.30961,0.01576,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.816362, 0.0], [1.358614, 0.776384, 0.0], [-0.677349, -0.853381, 0.0], [-0.356292, 1.310922, 0.905304], [-0.356292, 1.310922, -0.905304]], 'elements': ['C', 'F', 'Cl', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-261.92,na
+cc-461,InChI=1S/C2H3N/c1-3-2/h1H3,461,CH3NC,-0.29553,0.03528,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.109388], [0.0, 0.0, 0.310948], [0.0, 0.0, 1.488274], [0.0, 1.028389, -1.483316], [0.890611, -0.514194, -1.483316], [-0.890611, -0.514194, -1.483316]], 'elements': ['C', 'N', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",163.5,na
+cc-462,InChI=1S/CH3ClO/c1-3-2/h1H3,462,CH3OCl,-0.27074,-0.07574,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.816969, 0.0], [-0.811502, -0.716407, 0.0], [1.413423, 0.630322, 0.0], [1.80289, 1.653922, 0.0], [1.756055, 0.103662, 0.898378], [1.756055, 0.103662, -0.898378]], 'elements': ['O', 'Cl', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-463,InChI=1S/C2H6Se/c1-3-2/h1-2H3,463,CH3SeCH3,-0.20328,0.02832,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.474667], [0.0, 1.476284, -0.82316], [0.0, -1.476284, -0.82316], [0.0, 2.403129, -0.245492], [0.0, -2.403129, -0.245492], [0.898281, 1.434943, -1.442444], [-0.898281, 1.434943, -1.442444], [-0.898281, -1.434943, -1.442444], [0.898281, -1.434943, -1.442444]], 'elements': ['Se', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-464,InChI=1S/C3H9As/c1-4(2)3/h1-3H3,464,As(CH3)3,-0.22326,0.05774,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.472942], [0.0, 1.70828, -0.520845], [1.479414, -0.85414, -0.520845], [-1.479414, -0.85414, -0.520845], [0.0, 1.541719, -1.602269], [1.335168, -0.770859, -1.602269], [-1.335168, -0.770859, -1.602269], [-0.885397, 2.284553, -0.237512], [2.421179, -0.3755, -0.237512], [-1.535782, -1.909052, -0.237512], [0.885397, 2.284553, -0.237512], [1.535782, -1.909052, -0.237512], [-2.421179, -0.3755, -0.237512]], 'elements': ['As', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-465,InChI=1S/CBr2O/c2-1(3)4,465,COBr2,-0.29846,-0.08085,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.792929], [0.0, 0.0, 1.970444], [0.0, 1.606187, -0.293159], [0.0, -1.606187, -0.293159]], 'elements': ['C', 'O', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-113.5,na
+cc-466,InChI=1S/CHBrClF/c2-1(3)4/h1H,466,CHFClBr,-0.29903,-0.04404,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.581151, 0.471963, 0.414721], [-1.215705, -0.186872, -0.028241], [1.845423, -0.68913, -0.067442], [0.786068, 1.647277, -0.205283], [0.615983, 0.598469, 1.49416]], 'elements': ['C', 'Br', 'Cl', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-467,InChI=1S/C3H9P/c1-4(2)3/h1-3H3,467,P(CH3)3,-0.21984,0.06449,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.605313], [0.0, 1.643853, -0.280611], [1.423618, -0.821926, -0.280611], [-1.423618, -0.821926, -0.280611], [0.0, 1.537034, -1.372705], [-0.883727, 2.219839, 0.014903], [0.883727, 2.219839, 0.014903], [1.331111, -0.768517, -1.372705], [2.364301, -0.344589, 0.014903], [1.480574, -1.87525, 0.014903], [-1.331111, -0.768517, -1.372705], [-1.480574, -1.87525, 0.014903], [-2.364301, -0.344589, 0.014903]], 'elements': ['P', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-468,"InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3",468,C4H8,-0.27194,0.10224,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.346266, 0.401928, 0.0], [-0.880149, 1.290528, 0.0], [1.291219, 0.944148, 0.0], [0.346266, -0.904289, 0.755782], [0.346266, -0.904289, -0.755782], [1.25303, -1.208523, 1.272171], [1.25303, -1.208523, -1.272171], [-0.569461, -1.196898, 1.26461], [-0.569461, -1.196898, -1.26461], [-1.798772, 0.691069, 0.0], [-0.905737, 1.936179, 0.88672], [-0.905737, 1.936179, -0.88672]], 'elements': ['C', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-469,"InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3",469,CH3CCl2CH3,-0.2967,-0.01078,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.3483], [1.481258, 0.0, -0.722885], [-1.481258, 0.0, -0.722885], [0.0, 1.275564, 1.179237], [0.0, -1.275564, 1.179237], [0.0, 2.160029, 0.539096], [0.0, -2.160029, 0.539096], [-0.891061, 1.297038, 1.814815], [0.891061, 1.297038, 1.814815], [0.891061, -1.297038, 1.814815], [-0.891061, -1.297038, 1.814815]], 'elements': ['C', 'Cl', 'Cl', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-176.6903,na
+cc-470,"InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3",470,C3H8O2S,-0.28304,0.06092,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.29262, 0.17332, 0.051433], [2.285684, -0.049128, 1.121662], [3.239015, -0.180193, -0.371255], [2.258353, 1.260442, -0.077446], [1.128974, -0.522344, -0.647892], [1.194256, -1.612017, -0.558605], [1.057951, -0.279046, -1.712932], [-0.796867, 1.585953, -0.317271], [-0.80776, 1.718382, -1.401123], [-1.779029, 1.823003, 0.098316], [-0.033564, 2.208253, 0.153574], [-0.503951, -0.157611, 0.076965], [-0.392454, -0.271478, 1.540635], [-1.495053, -0.95221, -0.665791]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'S', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-408.3584,na
+cc-471,"InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3",471,(CH3)3CC(CH3)3,-0.2937,0.07259,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.796152], [0.0, 0.0, -0.796152], [0.0, 1.438456, 1.364698], [-1.245739, -0.719228, 1.364698], [1.245739, -0.719228, 1.364698], [0.0, -1.438456, -1.364698], [-1.245739, 0.719228, -1.364698], [1.245739, 0.719228, -1.364698], [0.0, 1.402056, 2.460788], [-0.885796, 2.005784, 1.061021], [0.885796, 2.005784, 1.061021], [-1.214216, -0.701028, 2.460788], [-1.294162, -1.770014, 1.061021], [-2.179958, -0.23577, 1.061021], [1.214216, -0.701028, 2.460788], [2.179958, -0.23577, 1.061021], [1.294162, -1.770014, 1.061021], [0.0, -1.402056, -2.460788], [-0.885796, -2.005784, -1.061021], [0.885796, -2.005784, -1.061021], [-1.214216, 0.701028, -2.460788], [-1.294162, 1.770014, -1.061021], [-2.179958, 0.23577, -1.061021], [1.214216, 0.701028, -2.460788], [2.179958, 0.23577, -1.061021], [1.294162, 1.770014, -1.061021]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-226.2,na
+cc-473,"InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3",473,C5H8,-0.23524,0.03105,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 2.242405], [0.0, 0.0, 0.93422], [-0.925785, 0.0, 2.816669], [0.925785, 0.0, 2.816669], [0.0, 0.0, -0.377424], [0.0, 1.288946, -1.173447], [0.0, -1.288946, -1.173447], [0.0, 2.166919, -0.52243], [0.0, -2.166919, -0.52243], [0.882537, 1.341342, -1.825583], [-0.882537, 1.341342, -1.825583], [-0.882537, -1.341342, -1.825583], [0.882537, -1.341342, -1.825583]], 'elements': ['C', 'C', 'H', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",129.1,148.0
+cc-474,"InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",474,C2H6N2O,-0.24043,0.05777,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.879231, 0.052695, 0.094], [-2.083315, 0.81742, -0.667358], [-2.702097, -0.664905, 0.052892], [-1.886037, 0.536397, 1.080164], [-0.630331, -1.653529, -0.052536], [-0.63684, -0.651295, -0.180053], [0.625778, -0.113425, -0.021542], [-0.032915, 1.805042, -0.45262], [1.609068, 1.631688, -0.061327], [0.668714, 1.275521, 0.049075], [1.627904, -0.809665, 0.072861]], 'elements': ['C', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'H', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-233.48,na
+cc-475,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",475,C4H10O,-0.24515,0.08532,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.720738, -0.000169, 0.405591], [1.592583, -0.891704, 1.037086], [2.741664, -0.001317, 0.013486], [1.593871, 0.892848, 1.035248], [0.866597, -0.000683, -0.721032], [-1.011907, -1.274396, 0.247082], [-2.106723, -1.324591, 0.24662], [-0.626741, -2.16129, -0.266967], [-0.682689, -1.309562, 1.292014], [-1.01082, 1.275053, 0.246724], [-2.105586, 1.326316, 0.245937], [-0.681866, 1.310086, 1.291744], [-0.624658, 2.161488, -0.267377], [-0.542138, 3.1e-05, -0.463585], [-0.967874, 7.6e-05, -1.474409]], 'elements': ['C', 'H', 'H', 'H', 'O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-252.0442,na
+cc-476,InChI=1S/CH3NO3/c1-5-2(3)4/h1H3,476,CH3NO3,-0.31638,-0.06593,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.621497, 0.0], [-1.213737, 0.560731, 0.0], [0.726023, 1.585251, 0.0], [0.714363, -0.601515, 0.0], [-0.140995, -1.758068, 0.0], [0.565996, -2.589184, 0.0], [-0.766607, -1.78431, 0.895191], [-0.766607, -1.78431, -0.895191]], 'elements': ['N', 'O', 'O', 'O', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-122.0,na
+cc-477,"InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3",477,C5H12O,-0.26083,0.07327,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.574636, -1.153376, 0.062367], [-2.548798, -1.092513, -0.437019], [-1.099162, -2.096746, -0.215599], [-1.757731, -1.171266, 1.145292], [1.661926, 1.057212, -0.059175], [1.328525, 2.022038, 0.336248], [2.660849, 0.864904, 0.35406], [1.757974, 1.137151, -1.148136], [1.23941, -1.33277, -0.133559], [2.11238, -1.440182, 0.273817], [0.70537, -0.079571, 0.310852], [0.581766, -0.098312, 1.409079], [-0.692566, 0.044872, -0.320849], [-0.544619, 0.026832, -1.410879], [-1.382241, 1.365008, 0.056149], [-1.472266, 1.467137, 1.145889], [-0.845621, 2.241858, -0.32072], [-2.395691, 1.39639, -0.359618]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-316.4,na
+cc-478,"InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)",478,N(CH3)2CONH2,-0.2304,0.05777,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.547178, 0.657922, 0.152102], [1.241627, -1.33799, -0.079189], [0.763504, -0.209857, -0.01623], [-0.592608, 0.041183, -0.017252], [1.296003, 1.700016, 0.590561], [1.582056, 0.925518, 0.00453], [-2.189293, -1.105944, -0.777915], [-2.120784, -1.006624, 0.998674], [-0.927771, -1.997683, 0.112542], [-1.512196, -1.07891, 0.086328], [-1.366453, 1.798017, 0.921122], [-2.116587, 1.332269, -0.616303], [-0.502235, 2.048589, -0.623737], [-1.16451, 1.373841, -0.075844]], 'elements': ['H', 'O', 'C', 'N', 'H', 'N', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-219.96,na
+cc-479,"InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3",479,C6H12O2,-0.26315,0.0155,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.909624, 1.129715, -0.001535], [-0.975673, -0.090037, -5e-05], [0.47657, 0.402057, -0.000307], [-1.216307, -0.947769, -1.26251], [-1.21626, -0.94456, 1.264673], [1.355004, -0.630783, -0.000324], [0.831235, 1.561578, -0.000279], [2.741925, -0.259169, 7.8e-05], [-1.744231, 1.753743, -0.884878], [-1.744015, 1.756026, 0.88013], [-2.954079, 0.797831, -0.001021], [-0.557736, -1.820662, -1.283774], [-1.044654, -0.365581, -2.175479], [-2.2549, -1.298371, -1.279243], [-0.557491, -1.817257, 1.288204], [-1.044793, -0.359924, 2.176109], [-2.254777, -1.295347, 1.282232], [3.297085, -1.197944, 0.002942], [2.982095, 0.332174, 0.887818], [2.983791, 0.327529, -0.890319]], 'elements': ['C', 'C', 'C', 'C', 'C', 'O', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-480,"InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+",480,C6H12,-0.22557,0.03639,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.534417, -0.347795, 0.249377], [-2.849039, -0.85149, 1.174033], [-3.224013, -0.684418, -0.53706], [-2.689647, 0.725226, 0.389949], [-0.091997, 1.604071, -0.05258], [-1.101805, 1.990047, 0.104289], [0.323538, 2.10543, -0.937838], [0.518685, 1.925818, 0.801457], [2.354818, -0.344755, 0.545422], [2.012935, -0.844979, 1.458763], [2.559193, 0.702649, 0.793467], [1.306788, -0.475099, -0.57478], [1.694242, 0.025803, -1.475447], [1.193483, -1.53481, -0.834196], [-1.115423, -0.704623, -0.095681], [-0.949053, -1.77157, -0.255879], [-0.051843, 0.103954, -0.22587], [3.303924, -0.802225, 0.24314]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-63.51312,na
+cc-481,"InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3",481,C4H8Cl2,-0.30077,-0.00627,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.79509, 0.98804, 1.505652], [-1.173815, -1.753486, -0.186842], [-0.983071, -0.890538, 1.360962], [-1.016098, -0.779827, 0.275728], [0.176929, 0.019299, -1.334736], [1.583994, -1.370901, -0.03209], [0.253854, -0.118533, -0.25338], [0.630557, 1.188761, 0.439341], [2.746923, 1.280687, -0.086336], [2.033333, 2.841217, 0.353353], [1.682725, 2.124175, -1.226022], [1.845482, 1.895607, -0.165896], [-0.246876, 1.844161, 0.371579], [-2.484818, 0.219748, -0.116873]], 'elements': ['H', 'H', 'H', 'C', 'H', 'Cl', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-191.21,na
+cc-482,InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3,482,C2H6O3S,-0.27071,-0.0042,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.02021, 0.611792, -0.489712], [-0.059456, 1.375184, 0.772568], [-0.906758, -0.806232, -0.228241], [1.413691, -0.185635, -0.62876], [-2.241934, -0.582476, 0.248438], [1.945847, -0.806534, 0.565066], [-2.67308, -1.575365, 0.390896], [2.981712, -1.047679, 0.323455], [-2.23688, -0.040587, 1.198912], [-2.84399, -0.03223, -0.486895], [1.907346, -0.110444, 1.406947], [1.384955, -1.714836, 0.79651]], 'elements': ['S', 'O', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-483.252,na
+cc-483,"InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3",483,C5H6S,-0.22676,-0.00262,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.217151, 0.792609, 0.0], [-1.255927, 0.287803, 0.0], [0.0, 0.984419, 0.0], [1.056066, 0.112693, 0.0], [-1.903758, -1.821099, 0.0], [-1.124282, -1.071079, 0.0], [0.545135, -1.547765, 0.0], [1.175974, 2.796195, 0.0], [-0.35274, 2.926743, 0.882442], [-0.35274, 2.926743, -0.882442], [0.126929, 2.484722, 0.0], [2.11153, 0.351711, 0.0]], 'elements': ['H', 'C', 'C', 'C', 'H', 'C', 'S', 'H', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",82.59216,na
+cc-484,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",484,C4H7NO,-0.23721,0.03638,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.085385, -1.095501, -0.077901], [0.907617, 0.002605, -0.007835], [-0.008468, 1.224443, 0.13841], [-1.414824, 0.693408, -0.188059], [-1.327394, -0.817676, 0.13368], [2.125294, -0.01278, -0.039556], [0.484474, -2.022859, -0.023327], [0.069892, 1.578594, 1.174456], [0.329581, 2.036601, -0.509787], [-2.212385, 1.186316, 0.374335], [-1.625802, 0.825159, -1.254648], [-1.630642, -1.02671, 1.171148], [-1.956758, -1.423033, -0.527593]], 'elements': ['N', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-197.38,na
+cc-485,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+",485,CH3CHCHCH3,-0.23499,0.03629,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.667701, 0.0], [0.0, -0.667701, 0.0], [-1.226349, 1.535698, 0.0], [1.226349, -1.535698, 0.0], [0.958383, 1.19138, 0.0], [-0.958383, -1.19138, 0.0], [-2.143066, 0.935953, 0.0], [2.143066, -0.935953, 0.0], [-1.251594, 2.192427, 0.880452], [-1.251594, 2.192427, -0.880452], [1.251594, -2.192427, 0.880452], [1.251594, -2.192427, -0.880452]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-12.5,na
+cc-486,InChI=1S/C2H4F2/c3-1-2-4/h1-2H2,486,C2H4F2,-0.32311,0.09476,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.264186, 0.707063, 0.514366], [-0.264186, -0.707063, 0.514366], [-0.264186, 1.419712, -0.551369], [0.264186, -1.419712, -0.551369], [-0.018708, 1.208014, 1.449993], [1.357234, 0.701964, 0.426135], [0.018708, -1.208014, 1.449993], [-1.357234, -0.701964, 0.426135]], 'elements': ['C', 'C', 'F', 'F', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-488,"InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3",488,CH3SCH2CH3,-0.21506,0.04067,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.724028, -1.344167, 0.0], [1.86282, -2.431218, 0.0], [2.223096, -0.938743, 0.886521], [2.223096, -0.938743, -0.886521], [0.23417, -1.003907, 0.0], [-0.255631, -1.423631, -0.886448], [-0.255631, -1.423631, 0.886448], [0.0, 0.818309, 0.0], [-1.825904, 0.893501, 0.0], [-2.243425, 0.419977, -0.894369], [-2.243425, 0.419977, 0.894369], [-2.104667, 1.950501, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'S', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-60.3,na
+cc-489,InChI=1S/CH3N3/c1-3-4-2/h1H3,489,CH3N3,-0.2554,-0.02788,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.076402, -1.57257, 0.0], [0.679546, -0.307189, 0.0], [0.0, 0.723527, 0.0], [-0.507297, 1.748022, 0.0], [0.663619, -2.373246, 0.0], [-0.705474, -1.670929, 0.893587], [-0.705474, -1.670929, -0.893587]], 'elements': ['C', 'N', 'N', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-490,InChI=1S/CH3NO2/c1-4-2-3/h1H3,490,CH3ONO,-0.28005,-0.07569,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.324759, 0.325702, 0.0], [0.0, 0.888073, 0.0], [1.988312, 1.190058, 0.0], [1.485497, -0.287972, 0.891307], [1.485497, -0.287972, -0.891307], [-1.047198, -0.037634, 0.0], [-0.697184, -1.176185, 0.0]], 'elements': ['C', 'O', 'H', 'H', 'H', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-65.44,na
+cc-491,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,491,CH3SSCH3,-0.23722,-0.02231,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.041141, -0.49607], [0.0, -1.041141, -0.49607], [1.230968, 1.465575, 0.79883], [-1.230968, -1.465575, 0.79883], [1.310543, 2.557685, 0.792548], [0.900032, 1.138183, 1.787303], [2.204619, 1.03043, 0.564291], [-1.310543, -2.557685, 0.792548], [-0.900032, -1.138183, 1.787303], [-2.204619, -1.03043, 0.564291]], 'elements': ['S', 'S', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-24.1,na
+cc-492,"InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)",492,NH2CONHC2H5,-0.23876,0.05852,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.629696, -0.21546, -0.003422], [-2.709483, -1.040546, 0.714564], [-3.443949, 0.486236, 0.202741], [-2.771449, -0.621548, -1.010744], [-1.27861, 0.485182, 0.11608], [-1.251169, 1.323774, -0.594341], [-1.162057, 0.915061, 1.12216], [-0.195085, -0.44487, -0.190195], [-0.389722, -1.427003, -0.041499], [1.478361, 1.175203, 0.043], [2.47176, 1.331412, -0.066924], [0.898439, 1.835944, -0.458207], [1.150974, -0.174892, -0.023417], [1.989837, -1.06058, 0.078395]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'N', 'H', 'N', 'H', 'H', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-257.46,na
+cc-493,"InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3",493,C2H5NO3,-0.31196,-0.06232,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.10887, -0.31156, 0.0], [0.0, 0.563065, 0.0], [2.165871, 0.272211, 0.0], [0.883208, -1.506213, 0.0], [-1.283224, -0.113164, 0.0], [-2.326774, 0.990182, 0.0], [-1.353277, -0.748519, 0.88771], [-1.353277, -0.748519, -0.88771], [-3.325486, 0.540888, 0.0], [-2.231351, 1.621228, 0.888511], [-2.231351, 1.621228, -0.888511]], 'elements': ['N', 'O', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-154.808,na
+cc-494,"InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3",494,C4H8OS,-0.24816,-0.01359,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.367426, -0.828029, -5e-06], [1.420688, -0.075488, -6e-06], [-0.235109, -0.810662, -4e-06], [1.078683, 1.871871, -0.884056], [2.619484, 1.68024, -0.000412], [1.079559, 1.871615, 0.884759], [1.555342, 1.434759, 4.7e-05], [-1.258784, 1.218056, 0.886982], [-1.258967, 1.217719, -0.887556], [-1.424928, 0.599497, -0.000152], [-3.03738, -0.571637, -0.886305], [-3.570108, 0.868629, -1e-05], [-3.037213, -0.571268, 0.886789], [-2.849924, 0.042831, 9.7e-05]], 'elements': ['O', 'C', 'S', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-227.8188,na
+cc-495,"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",495,C5H5NO,-0.25151,-0.01015,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.020707, -1.87848, 0.0], [-1.121868, -1.182844, 0.0], [-1.195498, 0.209577, 0.0], [0.0, 0.934659, 0.0], [1.207704, 0.22951, 0.0], [1.154287, -1.16061, 0.0], [0.051111, 2.29309, 0.0], [-2.040252, -1.76824, 0.0], [-2.159936, 0.713313, 0.0], [2.151354, 0.764717, 0.0], [2.080205, -1.73354, 0.0], [-0.852958, 2.646636, 0.0]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-30.3,na
+cc-496,"InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3",496,C5H8,-0.25735,0.05887,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.645358, 0.265932, 0.0], [1.450445, 0.441466, 0.0], [0.0, 0.635465, 0.0], [-0.793327, -0.688564, 0.0], [-2.306519, -0.458469, 0.0], [3.700448, 0.113283, 0.0], [-0.288266, 1.231745, 0.877699], [-0.288266, 1.231745, -0.877699], [-0.50115, -1.277046, 0.878262], [-0.50115, -1.277046, -0.878262], [-2.84949, -1.409937, 0.0], [-2.623934, 0.106139, 0.885306], [-2.623934, 0.106139, -0.885306]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",144.3,na
+cc-497,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-",497,C5H10,-0.23489,0.03397,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.199062, -0.284242, -0.411303], [2.682599, 0.691285, -0.54337], [2.957963, -0.987234, -0.048886], [1.862841, -0.623217, -1.397503], [1.017888, -0.189171, 0.570275], [0.568757, -1.179936, 0.699469], [1.4054, 0.102561, 1.558188], [-2.076192, -0.674495, -0.082558], [-2.521999, -0.911117, -1.058293], [-1.459521, -1.525862, 0.218158], [-2.909063, -0.596846, 0.629702], [-0.012442, 0.818441, 0.132933], [0.369079, 1.835689, 0.024463], [-1.305652, 0.615123, -0.146654], [-1.892041, 1.480736, -0.458088]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-26.3,1.3
+cc-498,"InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+",498,C4H5N,-0.27257,-0.04469,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.663743, 0.410891, 0.0], [2.639007, -1.134369, 0.879916], [2.639007, -1.134369, -0.879916], [2.252811, -0.603256, 0.0], [0.26173, -1.569553, 0.0], [0.756905, -0.599555, 0.0], [0.454523, 1.498361, 0.0], [0.0, 0.509647, 0.0], [-2.592332, 0.464058, 0.0], [-1.428329, 0.473269, 0.0]], 'elements': ['H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'N', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",140.7,153.1
+cc-499,"InChI=1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2",499,CH2CHSCHCH2,-0.21152,-0.00588,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.66342], [0.0, 1.37103, -0.465846], [0.0, -1.37103, -0.465846], [0.523362, 2.562365, -0.16884], [-0.523362, -2.562365, -0.16884], [-0.521429, 1.197782, -1.404855], [0.521429, -1.197782, -1.404855], [0.426091, 3.394729, -0.859735], [1.045063, 2.751495, 0.765347], [-0.426091, -3.394729, -0.859735], [-1.045063, -2.751495, 0.765347]], 'elements': ['S', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",106.0,na
+cc-500,"InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3",500,C5H12O,-0.24924,0.09225,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.480625, 2.787361, 0.0], [1.431516, 1.256096, 0.0], [-1.555583, -2.627836, 0.0], [-1.407573, -1.226179, 0.0], [-0.052066, -0.817105, 0.0], [0.0, 0.705437, 0.0], [-2.628074, -2.841512, 0.0], [2.513345, 3.154114, 0.0], [0.979581, 3.1989, 0.884635], [0.979581, 3.1989, -0.884635], [1.970886, 0.873928, 0.878466], [1.970886, 0.873928, -0.878466], [-1.100351, -3.08854, 0.892708], [-1.100351, -3.08854, -0.892708], [-0.544519, 1.072815, -0.879979], [-0.544519, 1.072815, 0.879979], [0.468584, -1.220549, -0.887527], [0.468584, -1.220549, 0.887527]], 'elements': ['C', 'C', 'C', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-258.08,na
+cc-501,"InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3",501,C5H12S,-0.21408,0.04258,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.9078, -2.068567, 0.0], [-2.215891, -0.701647, 0.0], [2.321025, 2.127595, 0.0], [1.827306, 0.369325, 0.0], [0.0, 0.561097, 0.0], [-0.684099, -0.808664, 0.0], [3.413955, 2.154908, 0.0], [-3.998543, -1.963005, 0.0], [-2.629205, -2.653794, 0.884812], [-2.629205, -2.653794, -0.884812], [-2.540174, -0.12666, 0.878847], [-2.540174, -0.12666, -0.878847], [1.957099, 2.643751, 0.894168], [1.957099, 2.643751, -0.894168], [-0.356653, -1.378547, -0.880024], [-0.356653, -1.378547, 0.880024], [-0.296932, 1.135258, -0.886487], [-0.296932, 1.135258, 0.886487]], 'elements': ['C', 'C', 'C', 'S', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-102.1733,na
+cc-502,"InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3",502,C5H12O,-0.24785,0.09391,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.960513, 2.884965, 0.0], [1.899454, 3.449584, 0.0], [0.38421, 3.167807, 0.886882], [0.38421, 3.167807, -0.886882], [1.238151, 1.390329, 0.0], [1.831534, 1.10697, -0.887084], [1.831534, 1.10697, 0.887084], [0.0, 0.702823, 0.0], [0.140378, -0.705611, 0.0], [0.711189, -1.034236, -0.887373], [0.711189, -1.034236, 0.887373], [-1.246466, -1.336808, 0.0], [-1.793065, -0.974315, 0.879472], [-1.793065, -0.974315, -0.879472], [-1.195481, -2.867566, 0.0], [-0.672932, -3.250787, -0.88516], [-0.672932, -3.250787, 0.88516], [-2.203891, -3.294896, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-272.17,na
+cc-503,"InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3",503,C4H9ClO,-0.2642,0.02436,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.353658, -0.283083, 0.0], [-2.692116, 0.93694, 0.0], [0.0, 0.413355, 0.0], [3.260054, -1.293923, 0.0], [2.306608, -0.11072, 0.0], [0.975443, -0.607738, 0.0], [4.29893, -0.946169, 0.0], [-1.474574, -0.90216, 0.890199], [-1.474574, -0.90216, -0.890199], [0.094773, 1.057039, -0.889484], [0.094773, 1.057039, 0.889484], [3.100916, -1.914978, -0.887374], [3.100916, -1.914978, 0.887374], [2.471622, 0.523257, 0.887659], [2.471622, 0.523257, -0.887659]], 'elements': ['C', 'Cl', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-297.1058,na
+cc-504,"InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2",504,C6H8,-0.22616,0.02547,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.50112, 0.0, 0.0], [-1.50112, 0.0, 0.0], [-0.667316, 1.25547, 0.0], [0.667316, 1.25547, 0.0], [-0.667316, -1.25547, 0.0], [0.667316, -1.25547, 0.0], [1.207586, -2.201388, 0.0], [-1.207586, -2.201388, 0.0], [1.207586, 2.201388, 0.0], [-1.207586, 2.201388, 0.0], [2.17731, 0.0, 0.871422], [-2.17731, 0.0, 0.871422], [2.17731, 0.0, -0.871422], [-2.17731, 0.0, -0.871422]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",109.0,132.6
+cc-505,"InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-",505,C8H8,-0.20346,-0.04562,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.671184, 1.571954, 0.370362], [-0.671184, 1.571954, 0.370362], [0.671184, -1.571954, 0.370362], [-0.671184, -1.571954, 0.370362], [1.571954, 0.671184, -0.370362], [-1.571954, 0.671184, -0.370362], [1.571954, -0.671184, -0.370362], [-1.571954, -0.671184, -0.370362], [1.172525, 2.370378, 0.9205], [-1.172525, 2.370378, 0.9205], [1.172525, -2.370378, 0.9205], [-1.172525, -2.370378, 0.9205], [2.370378, 1.172525, -0.9205], [-2.370378, 1.172525, -0.9205], [2.370378, -1.172525, -0.9205], [-2.370378, -1.172525, -0.9205]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",297.6,na
+cc-506,InChI=1S/CO/c1-2,506,CO,-0.37145,-0.02177,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.650247], [0.0, 0.0, 0.487685]], 'elements': ['C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-110.53,-113.811
+cc-507,"InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3",507,C5H9N,-0.31536,0.0427,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.279172], [0.0, 0.0, 1.198776], [0.0, 1.464869, -0.772915], [1.268614, -0.732435, -0.772915], [-1.268614, -0.732435, -0.772915], [0.0, 0.0, 2.360163], [0.0, 1.48022, -1.868511], [1.281908, -0.74011, -1.868511], [-1.281908, -0.74011, -1.868511], [-0.887031, 2.000365, -0.420128], [0.887031, 2.000365, -0.420128], [2.175882, -0.231992, -0.420128], [1.288852, -1.768374, -0.420128], [-1.288852, -1.768374, -0.420128], [-2.175882, -0.231992, -0.420128]], 'elements': ['C', 'C', 'C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-3.30536,na
+cc-508,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+",508,C5H10,-0.23416,0.03848,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.736325, -1.232449, 0.0], [-0.983487, -0.170691, 0.0], [-0.270946, 1.791284, 0.0], [0.0, 0.732808, 0.0], [-2.954496, -0.264071, 0.880651], [-2.954496, -0.264071, -0.880651], [-2.620519, 1.240264, 0.0], [-2.450996, 0.157888, 0.0], [1.930927, 0.96139, -0.872472], [1.930927, 0.96139, 0.872472], [1.484246, 0.459788, 0.0], [2.985677, -1.112095, 0.0], [1.511814, -1.535339, 0.885493], [1.511814, -1.535339, -0.885493], [1.894507, -1.014953, 0.0]], 'elements': ['H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-31.1,-4.6
+cc-509,InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2,509,C3H6O2,-0.2519,0.09765,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.206399], [-0.293155, 0.704187, -0.946906], [0.293155, -0.704187, -0.946906], [0.0, 1.149371, 0.375693], [0.0, -1.149371, 0.375693], [0.899345, 0.043081, 1.837933], [-0.899345, -0.043081, 1.837933], [-1.378464, 0.68468, -1.128907], [1.378464, -0.68468, -1.128907], [-0.18124, -1.391564, -1.652332], [0.18124, 1.391564, -1.652332]], 'elements': ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-298.0,-275.0
+cc-511,"InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H/t3-,4+,5-,6+",511,C6H6,-0.21015,0.02109,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.723314, 0.0, -1.01359], [-0.723314, 0.0, -1.01359], [0.0, 1.075033, -0.201942], [0.0, -1.075033, -0.201942], [0.0, 0.66965, 1.253901], [0.0, -0.66965, 1.253901], [1.4825, 0.0, -1.787679], [-1.4825, 0.0, -1.787679], [0.0, 2.107723, -0.538353], [0.0, -2.107723, -0.538353], [0.0, 1.351052, 2.095826], [0.0, -1.351052, 2.095826]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-512,InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10,512,C6N4,-0.33518,-0.18227,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.682874], [0.0, 0.0, -0.682874], [0.0, 1.21842, 1.439996], [0.0, -1.21842, 1.439996], [0.0, 1.21842, -1.439996], [0.0, -1.21842, -1.439996], [0.0, 2.190876, 2.0726], [0.0, -2.190876, 2.0726], [0.0, 2.190876, -2.0726], [0.0, -2.190876, -2.0726]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",688.1,na
+cc-513,InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2,513,C4H4O2,-0.25924,-0.0079,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.266148, -0.156768, -7e-06], [-2.688372, -1.155479, -1e-05], [-2.9415, 0.690907, -1.6e-05], [0.040832, -0.968935, 7e-06], [1.052845, -0.006501, 0.0], [2.229198, -0.187446, -8e-06], [0.052995, 1.154984, 2e-06], [0.089132, 1.783313, -0.894743], [0.089138, 1.783283, 0.894769], [-0.9578, 0.033124, 5e-06]], 'elements': ['C', 'H', 'H', 'O', 'C', 'O', 'C', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-190.2465,na
+cc-514,InChI=1S/CH4/h1H4/i1D,514,CH3D,-0.38898,0.11789,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 6.5e-05], [0.0, 0.0, -1.093794], [0.0, 1.030691, 0.364469], [-0.892605, -0.515345, 0.364469], [0.892605, -0.515345, 0.364469]], 'elements': ['C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-515,InChI=1S/CH4/h1H4/i1D2,515,CH2D2,-0.38905,0.1179,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 4e-06], [0.0, 0.892707, 0.631244], [0.0, -0.892707, 0.631244], [-0.892737, 0.0, -0.631256], [0.892737, 0.0, -0.631256]], 'elements': ['C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-516,"InChI=1S/C2H7P/c1-3-2/h3H,1-2H3",516,CH3PHCH3,-0.23319,0.04952,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.037987, -0.668588, 0.0], [1.363908, -0.93539, 0.0], [-0.037987, 0.530679, 1.435581], [-0.037987, 0.530679, -1.435581], [-1.033656, 0.97751, 1.529168], [-1.033656, 0.97751, -1.529168], [0.16669, -0.014352, 2.362982], [0.16669, -0.014352, -2.362982], [0.697837, 1.334871, 1.328948], [0.697837, 1.334871, -1.328948]], 'elements': ['P', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-517,InChI=1S/CH4/h1H4/i1D3,517,CHD3,-0.38898,0.11789,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 6.5e-05], [0.0, 0.0, -1.093794], [0.0, 1.030691, 0.364469], [-0.892605, -0.515345, 0.364469], [0.892605, -0.515345, 0.364469]], 'elements': ['C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-518,InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10,518,C4F6,-0.23421,-0.03399,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.155048, 1.858087, 0.0], [0.46672, 0.555662, 0.0], [-0.46672, -0.555662, 0.0], [-0.155048, -1.858087, 0.0], [1.072813, 2.808112, 0.0], [-1.072813, 2.340153, 0.0], [1.774567, 0.225537, 0.0], [-1.774567, -0.225537, 0.0], [1.072813, -2.340153, 0.0], [-1.072813, -2.808112, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-520,"InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2",520,C2H3CCH,-0.24119,-0.0258,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.581269, -0.556424, 0.0], [0.0, 0.744171, 0.0], [-0.119142, -1.70011, 0.0], [-0.457605, 1.86506, 0.0], [1.670436, -0.594438, 0.0], [0.384783, -2.661664, 0.0], [-1.204924, -1.705192, 0.0], [-0.877429, 2.845108, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",295.0,na
+cc-521,InChI=1S/C2F2/c3-1-2-4,521,C2F2,-0.27864,0.04145,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.596255], [0.0, 0.0, -0.596255], [0.0, 0.0, 1.88871], [0.0, 0.0, -1.88871]], 'elements': ['C', 'C', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",20.92,na
+cc-522,InChI=1S/C2H6O2/c1-3-4-2/h1-2H3,522,CH3OOCH3,-0.24262,0.03226,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.404637, 0.608827, -0.344075], [0.404637, -0.608827, -0.344075], [0.404637, 1.602206, 0.256703], [-0.404637, -1.602206, 0.256703], [-0.201291, 2.513533, 0.216204], [0.640693, 1.35978, 1.30126], [1.334531, 1.755108, -0.30508], [0.201291, -2.513533, 0.216204], [-0.640693, -1.35978, 1.30126], [-1.334531, -1.755108, -0.30508]], 'elements': ['O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-126.0,na
+cc-524,"InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",524,C6H10,-0.25659,0.05936,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.308093, 2.615201, 0.0], [2.308529, 3.062449, 0.0], [0.776485, 2.985879, 0.88493], [0.776485, 2.985879, -0.88493], [1.38189, 1.084753, 0.0], [1.94842, 0.744947, 0.878725], [1.94842, 0.744947, -0.878725], [0.0, 0.420735, 0.0], [-0.57094, 0.747248, 0.878891], [-0.57094, 0.747248, -0.878891], [0.083529, -1.119951, 0.0], [0.653825, -1.454619, 0.878149], [0.653825, -1.454619, -0.878149], [-2.318444, -2.291133, 0.0], [-3.279526, -2.752648, 0.0], [-1.229164, -1.769057, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",122.2983,na
+cc-525,"InChI=1S/C5H8/c1-2-5-3-4-5/h2,5H,1,3-4H2",525,C5H8,-0.23145,0.02631,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.388657, 0.285612, 0.0], [0.254169, -1.045547, 0.0], [-0.392008, -2.214346, 0.0], [0.254169, 1.441144, 0.750435], [0.254169, 1.441144, -0.750435], [-1.476785, 0.265023, 0.0], [1.346135, -1.041523, 0.0], [0.140736, -3.160803, 0.0], [-1.478735, -2.266952, 0.0], [-0.40289, 2.131554, 1.272165], [1.191696, 1.246551, 1.265025], [-0.40289, 2.131554, -1.272165], [1.191696, 1.246551, -1.265025]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",131.2,na
+cc-526,"InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3",526,C6H10,-0.22328,0.0372,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.7588, 0.073075, -0.000926], [-0.340043, 2.180682, -0.068905], [0.025851, 1.157416, -0.022242], [-2.663974, -0.451711, 0.859587], [-2.616904, -0.553809, -0.89678], [-2.68912, 1.035428, -0.10864], [-2.256554, 0.03192, -0.039527], [-0.032255, -1.61441, 1.137589], [-0.252533, -1.981046, -0.566864], [0.071414, -1.191939, 0.125397], [1.766708, -0.909047, -1.205499], [2.264249, -1.228511, 0.455168], [1.517524, -0.71224, -0.156519], [1.883486, 1.082631, 1.081996], [2.115956, 1.366105, -0.636974], [1.494636, 0.820715, 0.085371]], 'elements': ['C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-3.59824,na
+cc-527,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",527,C4H5NS,-0.24045,-0.02156,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.554209, 2.032998, 0.000244], [-0.952053, -0.039167, -2.6e-05], [0.904249, 1.165445, 0.000241], [-2.879926, 0.308943, 0.882119], [-2.749084, -1.227309, -0.000548], [-2.879934, 0.309779, -0.881796], [-2.446528, -0.176246, -7.5e-05], [1.574564, -0.449709, -0.000142], [-0.392472, 1.227507, -8.7e-05], [-0.241357, -2.129074, 0.000411], [-0.047273, -1.065455, 0.000267]], 'elements': ['H', 'C', 'C', 'H', 'H', 'H', 'C', 'S', 'N', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",111.7546,na
+cc-528,"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",528,C4H6N2,-0.2144,0.03528,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.114401, -0.022831, 5.5e-05], [2.510651, 0.488687, 0.886674], [2.491378, -1.04752, -0.001043], [2.510756, 0.49065, -0.885379], [-0.16858, 1.053039, 8.8e-05], [0.153612, 2.009974, -0.000824], [0.620353, -0.069896, -6e-05], [-0.119468, -1.161791, -6.3e-05], [-1.428749, -0.728857, -1.6e-05], [-2.251449, -1.431079, 3.7e-05], [-1.487636, 0.639887, 4.2e-05], [-2.30883, 1.340739, 0.000232]], 'elements': ['C', 'H', 'H', 'H', 'N', 'H', 'C', 'N', 'C', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",89.8,na
+cc-529,"InChI=1S/C6H8/c1-2-5-4-6(5)3-1/h1-2,5-6H,3-4H2",529,C6H8,-0.22352,0.02579,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.645185, -0.773614, -0.388422], [-0.79493, -1.156092, -0.034357], [0.714886, 0.748483, -0.440405], [1.461295, -0.023978, 0.633011], [-1.469057, 0.182063, 0.204902], [-0.65208, 1.210813, -0.054059], [1.178917, -1.375352, -1.118276], [-1.277666, -1.70392, -0.857284], [-0.84952, -1.812083, 0.846255], [1.283385, 1.282354, -1.198008], [1.096111, 0.047703, 1.655264], [2.543044, -0.092598, 0.543606], [-2.490407, 0.267011, 0.565552], [-0.915654, 2.260831, 0.038873]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",158.1552,na
+cc-530,"InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2",530,C5H9N,-0.21424,0.02877,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.44542, 2.081089, 0.136639], [-0.796386, 1.209229, 0.057307], [0.96147, 2.357115, -0.093621], [0.526997, 1.359098, -0.052458], [2.341649, 0.362263, 0.535003], [1.878383, 0.077426, -1.131055], [1.471106, 0.1819, -0.112162], [0.637829, -1.123868, 1.402603], [1.356819, -1.993954, 0.047709], [0.75701, -1.115079, 0.311112], [-2.328017, -0.167437, -0.577149], [-1.859838, -0.338397, 1.10207], [-1.458294, -0.150711, 0.092891], [-0.48534, -1.280371, -1.288797], [-0.58002, -1.268641, -0.273363]], 'elements': ['H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",,na
+cc-531,InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2,531,CH2FCH2Cl,-0.30708,0.01288,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.609902, 0.0], [1.009047, -0.527752, 0.0], [-1.680702, -0.057566, 0.0], [2.278288, 0.036558, 0.0], [0.111286, 1.230415, 0.890681], [0.111286, 1.230415, -0.890681], [0.895243, -1.152065, 0.892814], [0.895243, -1.152065, -0.892814]], 'elements': ['C', 'C', 'Cl', 'F', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-532,"InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3",532,C6H10,-0.2392,0.06447,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.224512, -2.835493, 0.0], [-1.734505, 2.863099, 0.0], [0.933255, -0.29725, 0.0], [0.0, 0.831599, 0.0], [0.230421, -1.671542, 0.0], [-0.788015, 1.749579, 0.0], [0.70471, -3.799984, 0.0], [-2.771785, 2.505705, 0.0], [1.872112, -2.806301, 0.885099], [1.872112, -2.806301, -0.885099], [-0.423994, -1.734601, -0.878186], [-0.423994, -1.734601, 0.878186], [1.593423, -0.230638, -0.877299], [1.593423, -0.230638, 0.877299], [-1.605008, 3.498709, 0.884793], [-1.605008, 3.498709, -0.884793]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",107.6543,na
+cc-533,InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+,533,C4H2N2,-0.3072,-0.11267,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.33498, 0.584859, 0.0], [0.33498, -0.584859, 0.0], [0.33498, 1.843415, 0.0], [-0.33498, -1.843415, 0.0], [0.862076, 2.880795, 0.0], [-0.862076, -2.880795, 0.0], [-1.421387, 0.608292, 0.0], [1.421387, -0.608292, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",340.0,na
+cc-534,"InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2",534,C3H7N,-0.23241,0.0897,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.529186, 0.0], [-0.419911, 1.540183, 0.0], [1.437165, 0.380409, 0.0], [-0.79112, -0.507917, 0.755258], [-0.79112, -0.507917, -0.755258], [1.837291, 0.838402, 0.817794], [1.837291, 0.838402, -0.817794], [-1.690766, -0.193464, 1.277268], [-1.690766, -0.193464, -1.277268], [-0.219928, -1.286516, 1.251802], [-0.219928, -1.286516, -1.251802]], 'elements': ['C', 'H', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",77.3,97.5
+cc-535,"InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3",535,C5H8O,-0.24308,-0.00993,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.484018, -0.56079, 0.0], [-0.279525, -0.760069, 0.0], [0.299667, -2.162927, 0.0], [0.698429, 0.37049, 0.0], [0.299667, 1.639387, 0.744589], [0.299667, 1.639387, -0.744589], [-0.506208, -2.899304, 0.0], [0.936428, -2.312392, -0.881434], [0.936428, -2.312392, 0.881434], [1.751346, 0.101589, 0.0], [-0.662607, 1.604698, 1.246397], [1.085971, 2.170911, 1.272716], [-0.662607, 1.604698, -1.246397], [1.085971, 2.170911, -1.272716]], 'elements': ['O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-115.29,na
+cc-536,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",536,C4H12N2,-0.21294,0.06493,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.437734, 0.0], [1.478503, -0.878147, 0.87947], [1.478503, -0.878147, -0.87947], [0.111313, -2.170648, 0.0], [-0.492425, -2.245921, 0.816458], [-0.492425, -2.245921, -0.816458], [0.904335, 1.605505, 0.0], [1.519684, 1.556621, -0.813737], [1.519684, 1.556621, 0.813737], [0.818107, -0.889684, 0.0], [-0.872872, 0.535332, -1.259561], [-0.872872, 0.535332, 1.259561], [-0.257487, 0.488753, -2.168061], [-0.257487, 0.488753, 2.168061], [-1.600642, -0.282751, 1.306014], [-1.600642, -0.282751, -1.306014], [-1.419488, 1.483304, -1.270841], [-1.419488, 1.483304, 1.270841]], 'elements': ['C', 'H', 'H', 'N', 'H', 'H', 'N', 'H', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-90.24888,na
+cc-537,"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",537,CF3CH2F,-0.35744,0.07079,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.361338, 0.192652, 0.0], [-1.15687, 0.239887, 0.0], [0.838915, 1.456806, 0.0], [0.838915, -0.436341, 1.087339], [0.838915, -0.436341, -1.087339], [-1.654351, -1.043691, 0.0], [-1.494181, 0.770434, 0.896005], [-1.494181, 0.770434, -0.896005]], 'elements': ['C', 'C', 'F', 'F', 'F', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-538,"InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5+",538,C6H8,-0.20923,-0.04436,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.676146, 0.0], [0.0, -0.676146, 0.0], [1.197492, 1.493802, 0.0], [-1.197492, -1.493802, 0.0], [1.201137, 2.836854, 0.0], [-1.201137, -2.836854, 0.0], [0.95431, -1.204824, 0.0], [-0.95431, 1.204824, 0.0], [2.148166, 0.95955, 0.0], [-2.148166, -0.95955, 0.0], [2.125525, 3.406162, 0.0], [-2.125525, -3.406162, 0.0], [-0.275723, -3.40859, 0.0], [0.275723, 3.40859, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",167.7784,na
+cc-539,"InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2",539,C6H6,-0.21895,-0.04713,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.01237, 0.608164, 0.0], [-0.01237, -0.608164, 0.0], [-0.01237, 2.026952, 0.0], [0.01237, -2.026952, 0.0], [1.076329, 2.811216, 0.0], [-1.076329, -2.811216, 0.0], [-0.996765, 2.493957, 0.0], [0.996765, -2.493957, 0.0], [2.078446, 2.394906, 0.0], [0.981952, 3.89205, 0.0], [-2.078446, -2.394906, 0.0], [-0.981952, -3.89205, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-540,"InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2",540,C4H6,-0.24348,0.02733,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.670158, 0.814813], [0.0, -0.670158, 0.814813], [0.0, 0.786295, -0.699705], [0.0, -0.786295, -0.699705], [0.0, 1.420591, 1.601491], [0.0, -1.420591, 1.601491], [0.890088, 1.246645, -1.146072], [-0.890088, -1.246645, -1.146072], [-0.890088, 1.246645, -1.146072], [0.890088, -1.246645, -1.146072]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",156.7,173.8
+cc-541,InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2,541,C3H4S3,-0.2248,-0.07142,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.693153, 1.321447, -0.133956], [-2.693193, -1.321348, 0.134483], [2.32859, -3.1e-05, 0.000208], [0.687584, -5.5e-05, -0.000792], [-0.284036, -1.479824, 0.084919], [-0.283972, 1.479849, -0.084996], [-2.031482, -0.669116, -1.385498], [-1.903888, -0.700954, -0.299845], [-2.031086, 0.669143, 1.385829], [-1.903762, 0.701003, 0.300145]], 'elements': ['H', 'H', 'S', 'C', 'S', 'S', 'H', 'C', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",93.76344,na
+cc-542,"InChI=1S/C6H8/c1-2-6-3-5(1)4-6/h1-2,5-6H,3-4H2",542,C6H8,-0.22134,0.01925,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.669577, 1.215973], [0.0, -0.669577, 1.215973], [0.0, -1.022014, -0.280058], [0.0, 1.022014, -0.280058], [1.06557, 0.0, -0.809495], [-1.06557, 0.0, -0.809495], [0.0, 1.36866, 2.043793], [0.0, -1.36866, 2.043793], [0.0, -2.074268, -0.572829], [0.0, 2.074268, -0.572829], [2.04841, 0.0, -0.327745], [-2.04841, 0.0, -0.327745], [-1.165934, 0.0, -1.901738], [1.165934, 0.0, -1.901738]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",251.04,na
+cc-543,InChI=1S/CH2S/c1-2/h1H2,543,H2CS,-0.23328,-0.09461,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.588178], [0.0, 0.0, -1.030235], [0.0, 0.923344, -1.614721], [0.0, -0.923344, -1.614721]], 'elements': ['S', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",114.7,118.41
+cc-544,InChI=1S/CH3NO/c1-2-3/h1H3,544,CH3NO,-0.22657,-0.08397,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.94902, -0.572152, 0.0], [0.0, 0.575037, 0.0], [1.161214, 0.231769, 0.0], [-0.419881, -1.529629, 0.0], [-1.587857, -0.458435, 0.883805], [-1.587857, -0.458435, -0.883805]], 'elements': ['C', 'N', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-545,InChI=1S/CHCl3/c2-1(3)4/h1H/i1D,545,CDCl3,-0.31594,-0.04982,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.454319], [0.0, 0.0, 1.539922], [0.0, 1.705044, -0.083644], [1.476612, -0.852522, -0.083644], [-1.476612, -0.852522, -0.083644]], 'elements': ['C', 'H', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-546,InChI=1S/CH3.Li/h1H3;,546,CH3Li,-0.16933,-0.04299,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.590058], [0.0, 0.0, 0.389509], [0.0, 1.017736, 0.811041], [-0.881385, -0.508868, 0.811041], [0.881385, -0.508868, 0.811041]], 'elements': ['Li', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-547,"InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3",547,C6H10,-0.25693,0.06381,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.174805], [0.0, 0.0, -0.299012], [0.0, 1.460308, -0.808368], [1.264664, -0.730154, -0.808368], [-1.264664, -0.730154, -0.808368], [0.0, 0.0, 2.383062], [0.0, 0.0, 3.44921], [0.0, 1.475712, -1.904831], [1.278004, -0.737856, -1.904831], [-1.278004, -0.737856, -1.904831], [-0.88636, 1.998182, -0.456204], [0.88636, 1.998182, -0.456204], [2.173656, -0.23148, -0.456204], [1.287296, -1.766701, -0.456204], [-1.287296, -1.766701, -0.456204], [-2.173656, -0.23148, -0.456204]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",107.0,na
+cc-548,"InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4-",548,C6H12,-0.2252,0.03585,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.720558, -1.2668, -0.437999], [2.400078, -0.542293, -0.900839], [2.332457, -2.071182, -0.013477], [1.100016, -1.694785, -1.233109], [0.845438, -0.612452, 0.647911], [1.498896, -0.241251, 1.450721], [0.213034, -1.381484, 1.103619], [0.743514, 1.842123, -0.063183], [0.092749, 2.62211, -0.471147], [1.155478, 2.20711, 0.888508], [1.596535, 1.72693, -0.74581], [-2.208263, -0.747724, -0.038113], [-3.064238, -0.529181, 0.615305], [-2.627376, -1.018058, -1.017367], [-1.703255, -1.632727, 0.358571], [0.003544, 0.538036, 0.130764], [-1.304499, 0.447993, -0.156676], [-1.796124, 1.347752, -0.531198]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-61.88136,na
+cc-549,"InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3",549,C4H8O2,-0.21006,0.06847,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.423238], [0.0, 0.0, 0.078842], [0.0, 0.922208, 1.986033], [0.0, -0.922208, 1.986033], [0.0, 1.081633, -0.734267], [0.0, -1.081633, -0.734267], [0.0, 2.358304, -0.115966], [0.0, -2.358304, -0.115966], [0.0, 3.084433, -0.930549], [0.0, -3.084433, -0.930549], [-0.894381, 2.499513, 0.504104], [0.894381, 2.499513, 0.504104], [0.894381, -2.499513, 0.504104], [-0.894381, -2.499513, 0.504104]], 'elements': ['C', 'C', 'H', 'H', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-280.7046,na
+cc-550,"InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2",550,CH2CHCH2CH2Cl,-0.26183,0.01362,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[3.262821, -1.304261, -0.407413], [1.439376, -0.424024, 0.209823], [3.20075, 0.542764, -0.466702], [2.692386, -0.393859, -0.244476], [0.304088, 0.849345, 1.517298], [0.592787, 0.79499, 0.458683], [-1.21581, 1.796217, -0.225137], [-0.452625, 0.757477, -1.455254], [-0.676939, 0.86159, -0.392063], [0.96671, -1.382195, 0.421705], [1.173403, 1.701644, 0.238057], [-1.854411, -0.470187, 0.01092]], 'elements': ['H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-28.8696,na
+cc-551,"InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4H,1,3,5H2",551,C6H8,-0.21007,-0.0102,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.102223, -1.196395, 0.00245], [-0.074505, -1.830789, -0.873067], [-0.070228, -1.823132, 0.884478], [1.540668, -0.601679, -0.002383], [2.11771, -0.917935, -0.882412], [2.124902, -0.920501, 0.871859], [-2.17786, -0.019562, -0.001684], [-2.764208, 0.895607, -0.002385], [-2.732866, -0.953939, -0.002939], [-0.83779, 0.009618, 0.000611], [1.311774, 0.890874, 0.000141], [2.127747, 1.608039, -4.6e-05], [0.006345, 1.2055, 0.001223], [-0.400714, 2.212516, 0.002362]], 'elements': ['C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'C', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",115.4784,na
+cc-552,"InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3",552,C5H6O,-0.21854,0.02487,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.694919, -1.462856, 0.0], [-1.079911, -0.151831, 0.0], [0.667854, -1.465731, 0.0], [0.0, 0.67905, 0.0], [1.147414, -0.193811, 0.0], [-0.00355, 2.178934, 0.0], [-2.145611, 0.023021, 0.0], [1.134199, -2.439424, 0.0], [2.188154, 0.102122, 0.0], [-1.025106, 2.572827, 0.0], [0.508437, 2.582316, 0.882524], [0.508437, 2.582316, -0.882524]], 'elements': ['O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-553,"InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2",553,C5H4O2,-0.2539,-0.09909,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.092058], [0.0, 1.203961, 0.149161], [0.0, -1.203961, 0.149161], [0.0, 0.672446, -1.247566], [0.0, -0.672446, -1.247566], [0.0, 2.376956, 0.45999], [0.0, -2.376956, 0.45999], [0.88177, 0.0, 1.742651], [-0.88177, 0.0, 1.742651], [0.0, 1.332916, -2.108314], [0.0, -1.332916, -2.108314]], 'elements': ['C', 'C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-554,InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,554,C5H4O2,-0.24792,-0.06211,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.255055, -0.270619, 0.0], [1.08443, -1.612178, 0.0], [-0.245424, -1.936026, 0.0], [0.0, 0.290833, 0.0], [-0.950189, -0.70062, 0.0], [-0.082817, 1.743694, 0.0], [-1.135587, 2.35854, 0.0], [1.989281, -2.201665, 0.0], [-0.662726, -2.933186, 0.0], [-2.019004, -0.541323, 0.0], [0.900698, 2.258588, 0.0]], 'elements': ['O', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-149.6,na
+cc-556,InChI=1S/CH6Si/c1-2/h1-2H3,556,CH3SiH3,-0.32435,0.04069,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.250547], [0.0, 0.0, 0.637846], [0.0, -1.022793, -1.643638], [-0.885765, 0.511397, -1.643638], [0.885765, 0.511397, -1.643638], [0.0, 1.391887, 1.168119], [-1.20541, -0.695944, 1.168119], [1.20541, -0.695944, 1.168119]], 'elements': ['C', 'Si', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-29.1,na
+cc-557,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",557,C5H11N,-0.22952,0.07835,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.027938, 1.899042, 0.0], [0.0, 0.854573, 0.0], [1.030965, 1.261227, 0.0], [-0.901004, 2.502366, 0.812487], [-0.901004, 2.502366, -0.812487], [0.652154, -1.36125, 0.780636], [0.652154, -1.36125, -0.780636], [-0.137866, -0.099547, -1.196234], [-0.137866, -0.099547, 1.196234], [0.205828, -2.27089, -1.195766], [0.205828, -2.27089, 1.195766], [1.679345, -1.316634, 1.160654], [1.679345, -1.316634, -1.160654], [-1.204379, -0.327145, -1.31941], [-1.204379, -0.327145, 1.31941], [0.216784, 0.336106, -2.138332], [0.216784, 0.336106, 2.138332]], 'elements': ['N', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-54.86479,na
+cc-558,InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2,558,C4H6OS,-0.23111,-0.03098,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.179825, -0.087386, -0.012971], [-0.522232, 1.279884, -0.206345], [-1.119633, 2.049491, 0.292272], [-0.53998, 1.491378, -1.284362], [0.919988, 1.203048, 0.292194], [0.978809, 1.356483, 1.374651], [1.580688, 1.923204, -0.194614], [-0.146341, -1.217026, 0.141265], [1.515618, -0.497981, -0.134728], [-0.351511, -2.008445, -0.584482], [-2.372931, -0.283518, 0.015272], [-0.244356, -1.647386, 1.145148]], 'elements': ['C', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'S', 'H', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-135.2687,na
+cc-559,InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2,559,C4H6OS,-0.25073,-0.0165,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.126818, 1.424636, 0.188248], [-0.586394, 2.257711, -0.351211], [-0.135445, 1.679572, 1.257715], [1.2841, 1.076069, -0.285358], [2.034352, 1.774817, 0.100273], [1.324952, 1.114938, -1.379956], [1.585926, -0.358323, 0.183143], [1.87284, -0.385446, 1.239317], [2.37839, -0.829352, -0.403], [-1.009751, 0.185752, 0.018865], [-2.211203, 0.169032, -0.054051], [0.025012, -1.308331, -0.041258]], 'elements': ['C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'O', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-196.1878,na
+cc-560,InChI=1S/C3HN/c1-2-3-4/h1H,560,HCCCN,-0.30878,-0.05472,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.90522], [0.0, 0.0, 0.738914], [0.0, 0.0, -0.63341], [0.0, 0.0, -1.843115], [0.0, 0.0, -2.910876]], 'elements': ['N', 'C', 'C', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",354.0,na
+cc-561,InChI=1S/C4N2/c5-3-1-2-4-6,561,C4N2,-0.32707,-0.11743,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.608415], [0.0, 0.0, -0.608415], [0.0, 0.0, 1.974998], [0.0, 0.0, -1.974998], [0.0, 0.0, 3.142493], [0.0, 0.0, -3.142493]], 'elements': ['C', 'C', 'C', 'C', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",533.46,528.6
+cc-562,"InChI=1S/C2H8Si/c1-3-2/h3H2,1-2H3",562,SiH2(CH3)2,-0.30777,0.05743,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.547642], [-1.200833, 0.0, 1.434316], [1.200833, 0.0, 1.434316], [0.0, 1.566129, -0.511538], [0.0, -1.566129, -0.511538], [0.0, 2.465753, 0.114184], [0.0, -2.465753, 0.114184], [0.885506, 1.608119, -1.156383], [-0.885506, 1.608119, -1.156383], [-0.885506, -1.608119, -1.156383], [0.885506, -1.608119, -1.156383]], 'elements': ['Si', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-563,InChI=1S/CH3Cl/c1-2/h1H3/i1D3,563,CD3Cl,-0.29645,0.0258,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.13933], [0.0, 0.0, 0.664254], [0.0, 1.033725, -1.485443], [0.895232, -0.516863, -1.485443], [-0.895232, -0.516863, -1.485443]], 'elements': ['C', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-564,"InChI=1S/C4H6OS/c1-3-6(5)4-2/h3-4H,1-2H2",564,C4H6OS,-0.23043,-0.01918,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.594238, -0.48571, 0.0], [1.284942, 0.858876, 0.0], [-0.617802, -0.493477, 1.346903], [-0.617802, -0.493477, -1.346903], [-0.617802, 0.493887, 2.235462], [-0.617802, 0.493887, -2.235462], [-1.2496, -1.377819, 1.395654], [-1.2496, -1.377819, -1.395654], [-1.294004, 0.492493, 3.085583], [-1.294004, 0.492493, -3.085583], [0.063551, 1.333034, 2.119125], [0.063551, 1.333034, -2.119125]], 'elements': ['S', 'O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",25.0,na
+cc-565,InChI=1S/C4H4/c1-2-4-3-1/h1-4H,565,C4H4,-0.1832,-0.04751,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.66729, 0.789122], [0.0, 0.66729, -0.789122], [0.0, -0.66729, 0.789122], [0.0, -0.66729, -0.789122], [0.0, 1.439039, 1.550247], [0.0, 1.439039, -1.550247], [0.0, -1.439039, 1.550247], [0.0, -1.439039, -1.550247]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-569,InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2,569,C5H8,-0.23857,0.02049,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.159749, -0.424486, 1.095034], [0.159749, -0.424486, -1.095034], [0.0, 0.623465, 0.0], [-0.013466, -1.521898, 0.0], [-0.307083, 1.916468, 0.0], [-0.570895, -0.406779, 1.911357], [-0.570895, -0.406779, -1.911357], [1.164297, -0.427603, 1.537656], [1.164297, -0.427603, -1.537656], [-0.439607, 2.471323, 0.926106], [-0.439607, 2.471323, -0.926106], [0.717609, -2.33529, 0.0], [-1.018886, -1.952978, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",121.5,144.9
+cc-570,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2",570,C4H6S,-0.20002,0.01692,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.079284, -1.275549, 0.187112], [-0.056472, -1.573854, 1.239583], [0.107574, -2.15493, -0.432274], [-1.402851, -0.560367, -0.157455], [-2.220245, -0.952396, 0.460028], [-1.682675, -0.745168, -1.206577], [0.115292, 1.285252, 0.073505], [0.495283, 2.297961, 0.151408], [-1.168995, 0.917959, 0.05475], [-1.990028, 1.626148, 0.116109], [1.2851, -0.043846, -0.079734]], 'elements': ['C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",90.7,109.781
+cc-571,"InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3",571,C6H10,-0.23334,0.0307,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.295221, 2.218734, 0.112998], [0.101897, 1.206223, 0.097533], [2.165927, 1.587215, -0.385399], [1.370836, 0.880907, -0.160312], [2.163557, -0.839846, 0.877679], [2.20121, -1.016893, -0.871128], [1.606865, -0.608619, -0.043662], [0.069681, -2.053459, 0.649927], [-0.121214, -1.501736, -1.015331], [0.16665, -1.181851, -0.005707], [-0.912666, -0.037472, 1.515873], [-0.752282, -0.003568, 0.424938], [-2.738339, 0.842318, 0.073379], [-2.684641, -0.92564, -0.002704], [-2.030363, 0.039113, -1.33979], [-2.130289, -0.011814, -0.248707]], 'elements': ['H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",8.368,na
+cc-572,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",572,C4H7NO,-0.2405,0.03097,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.338577, 2.13207, 0.0], [0.54498, -1.506061, 0.0], [-0.99213, -1.288416, 0.0], [-1.168624, 0.171786, 0.0], [1.082203, -0.162134, 0.0], [0.0, 0.678317, 0.0], [0.916448, -2.022543, 0.890481], [0.916448, -2.022543, -0.890481], [-1.477078, -1.721638, 0.882715], [-1.477078, -1.721638, -0.882715], [0.937142, 2.382815, 0.882816], [0.937142, 2.382815, -0.882816], [-0.578841, 2.721847, 0.0]], 'elements': ['C', 'C', 'C', 'N', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-130.4571,na
+cc-573,"InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3",573,C4H8Cl2,-0.29184,0.01303,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.182075, 1.528225, -0.104127], [-2.216111, 1.556235, -1.197788], [-3.193772, 1.350207, 0.269781], [-1.84642, 2.507904, 0.257675], [-1.221666, 0.450746, 0.382713], [-1.22692, 0.403319, 1.47552], [-1.858066, -1.197367, -0.13686], [0.205112, 0.650517, -0.133601], [0.517185, 1.663477, 0.152503], [0.209478, 0.608316, -1.228302], [1.203972, -0.354173, 0.428072], [1.236798, -0.325583, 1.519765], [0.981944, -1.370916, 0.104443], [2.887817, 0.018258, -0.145018]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'Cl', 'C', 'H', 'H', 'C', 'H', 'H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-194.98,na
+cc-574,"InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2-",574,C4H5N,-0.27285,-0.04486,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.22464, 0.250983, 0.0], [-2.230397, -0.335676, 0.0], [0.0, 0.989091, 0.0], [-0.098758, 2.071368, 0.0], [1.212594, 0.409128, 0.0], [2.077595, 1.070872, 0.0], [1.492654, -1.060218, 0.0], [0.574332, -1.653312, 0.0], [2.087981, -1.336553, 0.880111], [2.087981, -1.336553, -0.880111]], 'elements': ['C', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",134.0,146.6
+cc-575,"InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2",575,C4H10S2,-0.23766,0.02124,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.339224, 3.18688, 0.0], [-1.339224, -3.18688, 0.0], [1.419385, 1.340398, 0.0], [-1.419385, -1.340398, 0.0], [0.0, 0.768232, 0.0], [0.0, -0.768232, 0.0], [2.671929, 3.405997, 0.0], [-2.671929, -3.405997, 0.0], [-0.541089, 1.138058, 0.880975], [-0.541089, 1.138058, -0.880975], [0.541089, -1.138058, 0.880975], [0.541089, -1.138058, -0.880975], [-1.964772, -1.005575, -0.887953], [-1.964772, -1.005575, 0.887953], [1.964772, 1.005575, -0.887953], [1.964772, 1.005575, 0.887953]], 'elements': ['S', 'S', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-50.54272,na
+cc-576,InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2,576,C4H6O,-0.24236,-0.0213,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.062208, 1.881575, 0.0], [0.0, 0.679868, 0.0], [0.037187, -0.385295, 1.110916], [0.037187, -0.385295, -1.110916], [-0.022098, -1.478818, 0.0], [-0.952759, -2.051775, 0.0], [0.817146, -2.178312, 0.0], [0.965142, -0.360625, 1.694323], [0.965142, -0.360625, -1.694323], [-0.805333, -0.342011, 1.809956], [-0.805333, -0.342011, -1.809956]], 'elements': ['O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-91.6,na
+cc-577,"InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2",577,C4H6O,-0.2043,0.04248,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.02278, 2.090075, 0.056665], [0.561381, 1.112052, 0.030327], [2.264049, -0.27327, 0.013256], [1.202237, -0.056995, 0.006325], [0.406445, -1.168264, -0.047245], [-1.366738, 1.21838, -0.979274], [-1.489415, 1.314753, 0.777142], [-0.92786, 0.848302, -0.041909], [-1.533157, -1.172952, -0.758116], [-1.365725, -1.048285, 1.008061], [-0.966316, -0.700457, 0.048628]], 'elements': ['H', 'C', 'H', 'C', 'O', 'H', 'H', 'C', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-75.0,na
+cc-578,InChI=1S/As.Ga,578,GaAs,-0.19829,-0.17607,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.305635], [0.0, 0.0, 1.226506]], 'elements': ['Ga', 'As'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-579,InChI=1S/Be.O,579,BeO,-0.25605,-0.15179,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.885293], [0.0, 0.0, 0.442647]], 'elements': ['Be', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",136.4,134.0
+cc-580,InChI=1S/Ca.O,580,CaO,-0.17191,-0.10458,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.580636], [0.0, 0.0, -1.45159]], 'elements': ['Ca', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",38.011,39.134
+cc-581,InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2,581,Mg(OH)2,-0.26313,-0.04845,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.009742], [0.0, 1.803849, 0.049009], [0.0, -1.803849, 0.049009], [-0.548916, 2.41663, -0.450521], [0.548916, -2.41663, -0.450521]], 'elements': ['Mg', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-583,InChI=1S/Mg.O,583,MgO,-0.21306,-0.13709,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.697607], [0.0, 0.0, -1.046411]], 'elements': ['Mg', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",151.4,151.0
+cc-584,InChI=1S/GeO2/c2-1-3,584,GeO2,-0.32315,-0.12026,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.641614], [0.0, 0.0, -1.641614]], 'elements': ['Ge', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-106.172,-104.114
+cc-585,InChI=1S/K.H2O/h;1H2/q+1;/p-1,585,KOH,-0.13801,-0.04888,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.749296], [0.0, 0.0, -1.474731], [0.0, 0.0, -2.43878]], 'elements': ['K', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-232.63,na
+cc-586,InChI=1S/Li.H2O/h;1H2/q+1;/p-1,586,LiOH,-0.20751,-0.04204,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.316325], [0.0, 0.0, -1.268475], [0.0, 0.0, 1.274825]], 'elements': ['O', 'Li', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-229.0,-227.131
+cc-587,InChI=1S/Na.H2O/h;1H2/q+1;/p-1,587,NaOH,-0.16895,-0.06177,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.038913, 1.059353, 0.0], [0.038913, -0.918856, 0.0], [-0.739354, 1.632597, 0.0]], 'elements': ['O', 'Na', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-191.0,-187.362
+cc-588,InChI=1S/2Na.O,588,Na2O,-0.12172,-0.04704,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.247255], [0.0, 1.940341, -0.089911], [0.0, -1.940341, -0.089911]], 'elements': ['O', 'Na', 'Na'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-590,InChI=1S/O.Zn,590,ZnO,-0.2438,-0.15046,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.351712], [0.0, 0.0, -1.318922]], 'elements': ['Zn', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-591,InChI=1S/S.Zn,591,ZnS,-0.2268,-0.15358,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.709046], [0.0, 0.0, -1.329461]], 'elements': ['Zn', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-592,InChI=1S/H2/h1H,592,H2,-0.43396,0.10009,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.371397], [0.0, 0.0, -0.371397]], 'elements': ['H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",0.0,0.0
+cc-593,InChI=1S/F2Si/c1-3-2,593,SiF2,-0.29096,-0.07763,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.578622], [0.0, 1.246276, -0.45004], [0.0, -1.246276, -0.45004]], 'elements': ['Si', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-587.85,na
+cc-594,InChI=1S/CH6Ge/c1-2/h1-2H3,594,GeH3CH3,-0.31639,0.04957,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.387937], [0.0, 0.0, -1.563949], [0.0, 1.446189, 0.935976], [-1.252437, -0.723095, 0.935976], [1.252437, -0.723095, 0.935976], [0.0, -1.024937, -1.946072], [-0.887621, 0.512468, -1.946072], [0.887621, 0.512468, -1.946072]], 'elements': ['Ge', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-595,"InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3",595,C5H8O,-0.19863,0.04609,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.36522, -0.819064, 0.072593], [-1.896218, -1.391303, -0.692868], [-1.675951, -1.182188, 1.059885], [0.05002, -1.09579, -0.072139], [-1.538529, 0.715161, -0.055985], [-2.180789, 1.115135, 0.738511], [-2.000822, 1.001622, -1.012197], [-0.101489, 1.174995, 0.039142], [0.219804, 2.207603, 0.075869], [2.195444, 0.003568, 0.007728], [2.548416, -0.510939, -0.89444], [2.655702, 0.994048, 0.049527], [2.538713, -0.582831, 0.868726], [0.708291, 0.111202, 0.000537]], 'elements': ['C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-130.1642,na
+cc-596,InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H,596,C6H3F3,-0.25645,-0.015,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.725124], [0.0, 1.202991, 0.016208], [0.0, -1.202991, 0.016208], [0.0, 1.214641, -1.375955], [0.0, -1.214641, -1.375955], [0.0, 0.0, -2.066684], [0.0, 0.0, 2.061851], [0.0, 2.349621, 0.708181], [0.0, -2.349621, 0.708181], [0.0, 2.168733, -1.892556], [0.0, -2.168733, -1.892556], [0.0, 0.0, -3.152469]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-597,"InChI=1S/CHF3O/c2-1(3,4)5/h5H",597,CF3OH,-0.35731,0.05149,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.004198, 0.022621, 0.0], [-1.04558, 0.874775, 0.0], [1.125541, 0.738328, 0.0], [0.004198, -0.785184, 1.082571], [0.004198, -0.785184, -1.082571], [-1.865984, 0.354428, 0.0]], 'elements': ['C', 'O', 'F', 'F', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-908.8,-900.8
+cc-598,InChI=1S/CFN/c2-1-3,598,FCN,-0.35273,0.03278,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.151416], [0.0, 0.0, 1.122225], [0.0, 0.0, -1.313076]], 'elements': ['C', 'F', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",34.332,34.0
+cc-599,InChI=1S/CHBrF2/c2-1(3)4/h1H,599,CHBrF2,-0.30162,-0.02052,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.427004, -0.931454, 0.0], [-1.515355, -0.985426, 0.0], [0.076932, 0.971783, 0.0], [0.076932, -1.524347, 1.091418], [0.076932, -1.524347, -1.091418]], 'elements': ['C', 'H', 'Br', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-425.3,na
+cc-600,"InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3",600,CH3C(SCH3)HCH3,-0.21469,0.04448,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.104619, 0.373087, 0.296315], [0.771219, -0.713082, -0.320494], [-0.729421, 0.126102, 0.366918], [-0.9831, 1.498232, -0.262298], [-1.915422, -0.821807, 0.161417], [3.049107, -0.097471, 0.010238], [2.064164, 1.370486, -0.150623], [2.073251, 0.457074, 1.387463], [-0.553724, 0.245825, 1.443846], [-0.139664, 2.180512, -0.114632], [-1.749539, -1.784271, 0.655411], [-1.159858, 1.404562, -1.33942], [-1.867692, 1.963683, 0.192174], [-2.82782, -0.375354, 0.574302], [-2.087789, -1.009417, -0.904966]], 'elements': ['C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-89.66312,na
+cc-601,"InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4-",601,C5H6,-0.22997,-0.01709,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[3.170322, -0.924041, 0.0], [2.253372, -0.380281, 0.0], [1.207118, 0.230367, 0.0], [0.114946, 2.069665, 0.0], [0.0, 0.986611, 0.0], [-2.076779, 1.159545, 0.0], [-1.239708, 0.462554, 0.0], [-0.681818, -1.617913, 0.0], [-2.184174, -1.254951, 0.880285], [-2.184174, -1.254951, -0.880285], [-1.580503, -0.995477, 0.0]], 'elements': ['H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",258.1528,na
+cc-602,"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4-",602,C5H8,-0.2181,-0.01639,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.399727, 0.15556, 0.0], [1.108329, -0.20809, 0.0], [0.0, 0.737754, 0.0], [-1.314685, 0.448417, 0.0], [-1.959231, -0.907675, 0.0], [2.696812, 1.202311, 0.0], [3.201136, -0.577171, 0.0], [0.865918, -1.269324, 0.0], [0.288329, 1.789226, 0.0], [-2.010476, 1.28746, 0.0], [-1.235591, -1.726863, 0.0], [-2.605487, -1.030718, 0.879879], [-2.605487, -1.030718, -0.879879]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",82.8,103.0
+cc-603,InChI=1S/H6Si2/c1-2/h1-2H3,603,Si2H6,-0.29864,0.02016,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.175121], [0.0, 0.0, -1.175121], [0.0, 1.393912, 1.699236], [-1.207163, -0.696956, 1.699236], [1.207163, -0.696956, 1.699236], [0.0, -1.393912, -1.699236], [-1.207163, 0.696956, -1.699236], [1.207163, 0.696956, -1.699236]], 'elements': ['Si', 'Si', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",80.3,na
+cc-604,InChI=1S/COSe/c2-1-3,604,OCSe,-0.28194,-0.03815,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.015794], [0.0, 0.0, -2.179234], [0.0, 0.0, 0.692019]], 'elements': ['C', 'O', 'Se'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-605,InChI=1S/CCl2/c2-1-3,605,CCl2,-0.27039,-0.13052,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.861522], [0.0, 1.429705, -0.152033], [0.0, -1.429705, -0.152033]], 'elements': ['C', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",,226.94
+cc-606,InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2,606,C5H10S,-0.2136,0.04551,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.521334, 0.0], [0.055146, -1.729204, 0.0], [0.381753, -0.950559, 1.28435], [0.381753, -0.950559, -1.28435], [-0.378688, 0.376222, 1.385334], [-0.378688, 0.376222, -1.385334], [0.605815, -2.678377, 0.0], [-1.013773, -1.991256, 0.0], [-1.46147, 0.197718, 1.416068], [-1.46147, 0.197718, -1.416068], [0.130656, -1.566973, 2.15902], [0.130656, -1.566973, -2.15902], [1.460072, -0.750272, 1.331646], [1.460072, -0.750272, -1.331646], [-0.109104, 0.917308, -2.298113], [-0.109104, 0.917308, 2.298113]], 'elements': ['S', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-63.5,-29.954
+cc-607,"InChI=1S/C2H4ClF/c1-2(3)4/h2H,1H3",607,CH3CHFCl,-0.30434,0.0169,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.419864, 0.106738, 0.388993], [1.263805, -1.041093, -0.111707], [0.428657, 0.213977, 1.47567], [0.850429, 1.280632, -0.166402], [-1.330713, -0.128148, -0.055154], [1.189137, -1.113888, -1.19996], [2.308543, -0.856323, 0.16175], [0.939905, -1.9848, 0.334057]], 'elements': ['C', 'C', 'H', 'F', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-313.8,-300.4
+cc-608,InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1-,608,C2H2F2,-0.25408,0.02372,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.663613, 0.578807], [0.0, -0.663613, 0.578807], [0.0, 1.388425, -0.55144], [0.0, -1.388425, -0.55144], [0.0, 1.250766, 1.490115], [0.0, -1.250766, 1.490115]], 'elements': ['C', 'C', 'F', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-609,InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+,609,C2H2F2,-0.25379,0.02083,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.331929, 0.57439, 0.0], [0.331929, -0.57439, 0.0], [0.331929, 1.746178, 0.0], [-0.331929, -1.746178, 0.0], [-1.412131, 0.668629, 0.0], [1.412131, -0.668629, 0.0]], 'elements': ['C', 'C', 'F', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-610,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",610,C5H12O,-0.24464,0.08069,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.777177, -0.813909, 0.0], [0.0, 0.400485, 0.0], [-1.067778, 1.500533, 0.0], [-0.082122, -2.043897, 0.0], [-0.848322, -2.82459, 0.0], [-0.60714, 2.494358, 0.0], [0.865326, 0.502348, 1.2671], [0.865326, 0.502348, -1.2671], [0.546888, -2.179209, 0.892126], [0.546888, -2.179209, -0.892126], [0.246407, 0.367351, -2.160822], [0.246407, 0.367351, 2.160822], [1.342785, 1.486799, 1.324926], [1.342785, 1.486799, -1.324926], [1.662156, -0.249098, 1.282724], [1.662156, -0.249098, -1.282724], [-1.70406, 1.40946, -0.886333], [-1.70406, 1.40946, 0.886333]], 'elements': ['O', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-283.17,na
+cc-611,"InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2",611,C5H10S,-0.23132,0.02945,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.582844, 1.22063, -0.724176], [-2.268306, 1.13532, 1.003457], [-1.91803, 0.781781, 0.026774], [-2.48412, -1.164173, -0.867583], [-2.393749, -1.185232, 0.886039], [-1.919352, -0.777807, -0.013143], [-0.149236, -1.412096, -1.133156], [-0.207984, -2.104942, 0.490299], [-0.430595, -1.205947, -0.092514], [-0.198617, 2.162002, 0.266584], [-0.2206, 1.27499, -1.263511], [-0.447578, 1.199155, -0.193148], [0.30162, 0.067854, 1.497429], [0.345025, 0.027233, 0.40258], [2.510775, 1.091838, 0.466292], [2.119765, -0.077042, -0.08781]], 'elements': ['H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-47.78128,na
+cc-612,"InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3",612,C5H12S,-0.23069,0.02818,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.799746, 0.0], [-0.958986, 2.009332, 0.0], [-0.392677, 2.948175, 0.0], [0.091877, -2.047069, 0.0], [-0.978675, -2.8695, 0.0], [-0.884337, -0.468472, 0.0], [0.881618, 0.856861, 1.262051], [0.881618, 0.856861, -1.262051], [-1.525464, -0.464854, 0.887517], [-1.525464, -0.464854, -0.887517], [1.452388, 1.792738, 1.287074], [1.452388, 1.792738, -1.287074], [1.595823, 0.027603, 1.296874], [1.595823, 0.027603, -1.296874], [0.272308, 0.810209, 2.172866], [0.272308, 0.810209, -2.172866], [-1.60413, 2.008528, -0.887098], [-1.60413, 2.008528, 0.887098]], 'elements': ['C', 'C', 'H', 'S', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-128.6998,na
+cc-613,InChI=1S/CClF/c2-1-3,613,CFCl,-0.28567,-0.11024,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.92159, 0.0], [1.291467, 0.769704, 0.0], [-0.683718, -0.732757, 0.0]], 'elements': ['C', 'F', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-614,"InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2",614,C4H6O,-0.23012,0.01834,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.189402], [0.0, 1.172171, 0.371136], [0.0, 0.665466, -1.045342], [0.0, -0.665466, -1.045342], [0.0, -1.172171, 0.371136], [0.886727, 1.786221, 0.599744], [-0.886727, 1.786221, 0.599744], [-0.886727, -1.786221, 0.599744], [0.886727, -1.786221, 0.599744], [0.0, 1.318169, -1.91186], [0.0, -1.318169, -1.91186]], 'elements': ['O', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-615,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2",615,C4H6S,-0.21371,0.01596,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.258633], [0.0, 1.354387, -0.00464], [0.0, -1.354387, -0.00464], [0.0, 0.665963, -1.341618], [0.0, -0.665963, -1.341618], [-0.884684, 1.988648, 0.129618], [0.884684, 1.988648, 0.129618], [0.884684, -1.988648, 0.129618], [-0.884684, -1.988648, 0.129618], [0.0, 1.263061, -2.250748], [0.0, -1.263061, -2.250748]], 'elements': ['S', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",86.9,105.454
+cc-616,"InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3",616,CH3OCH2CN,-0.29017,0.00665,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.585296, -0.763698, 0.13697], [1.075903, 0.432582, -0.439954], [-0.068692, 0.926692, 0.208838], [-1.255273, 0.0551, 0.039068], [-2.169927, -0.645948, -0.096548], [2.486335, -1.016161, -0.425171], [0.86544, -1.589642, 0.058557], [1.846849, -0.615135, 1.195579], [-0.285281, 1.90487, -0.23154], [0.100944, 1.068482, 1.288789]], 'elements': ['C', 'O', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-35.65,na
+cc-618,"InChI=1S/C6H10/c1-6-4-2-3-5-6/h2-3,6H,4-5H2,1H3",618,C6H10,-0.23282,0.0319,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.441141, 1.29391, -0.148279], [1.556121, 0.667857, -0.068325], [2.441153, -1.293894, -0.148233], [1.556129, -0.667845, -0.06828], [-0.147788, 1.634207, -0.981073], [0.052826, 2.057791, 0.714399], [0.155086, 1.231079, -0.000791], [0.052856, -2.057786, 0.714382], [-0.147758, -1.634224, -0.981095], [0.155103, -1.231078, -0.000815], [-0.788384, -1.4e-05, 1.491235], [-0.709469, -5e-06, 0.395574], [-2.686223, 0.884962, 0.122418], [-2.68623, -0.884965, 0.122423], [-2.086933, -8e-06, -1.290355], [-2.120412, -5e-06, -0.193333]], 'elements': ['H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",14.644,na
+cc-619,"InChI=1S/C2H5N/c1-3-2/h1H2,2H3",619,CH2NCH3,-0.25192,-0.00201,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.076535, -0.419438, 0.0], [0.0, 0.555303, 0.0], [1.189393, 0.120187, 0.0], [-0.734815, -1.468454, 0.0], [-1.707839, -0.25177, 0.880678], [-1.707839, -0.25177, -0.880678], [1.45415, -0.949808, 0.0], [2.019196, 0.830193, 0.0]], 'elements': ['C', 'N', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",44.0,na
+cc-620,"InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",620,C5H10S,-0.21071,0.03564,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.283411, 0.12815, 0.212678], [-2.226683, 0.015017, 1.300613], [-2.861491, 1.033425, -0.01398], [-2.83638, -0.727881, -0.188482], [0.122694, -1.3047, -0.068865], [1.680467, -0.365692, 0.284143], [2.514298, -0.834948, -0.244779], [1.886913, -0.407105, 1.358291], [-0.887395, 0.229837, -0.398151], [-0.976723, 0.327406, -1.486709], [1.424945, 1.075663, -0.178212], [1.588771, 1.150709, -1.260437], [2.115858, 1.773742, 0.309738], [-0.039366, 1.3892, 0.144078], [-0.364243, 2.342608, -0.29154], [-0.174855, 1.459286, 1.231908]], 'elements': ['C', 'H', 'H', 'H', 'S', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-63.88968,na
+cc-621,InChI=1S/CFO/c2-1-3/q+1,621,FCO+,-0.79359,-0.35623,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.128046], [0.0, 0.0, -0.08243], [0.0, 0.0, -1.207229]], 'elements': ['F', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-622,"InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",622,C5H12S,-0.23136,0.02862,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.026718, 1.914453, 0.00039], [-0.99309, 2.114915, -0.343658], [0.071671, 2.1629, 1.068705], [0.699525, 2.597648, -0.530557], [-2.230402, -0.405594, -0.166137], [-2.701138, -1.511084, 0.449796], [-0.497448, -0.531813, 0.479102], [-0.501766, -0.326196, 1.555625], [-0.160584, -1.55945, 0.3248], [0.439304, 0.453855, -0.238834], [0.375793, 0.248537, -1.317734], [2.518392, -1.112451, -0.210246], [3.581363, -1.148937, 0.053586], [2.033069, -1.960118, 0.286176], [2.439598, -1.271605, -1.292794], [1.905311, 0.233033, 0.196315], [2.507857, 1.039748, -0.242417], [1.980482, 0.360688, 1.2863]], 'elements': ['C', 'H', 'H', 'H', 'S', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-114.7253,na
+cc-623,InChI=1S/CN2/c2-1-3,623,NCN,-0.29311,-0.23721,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.234171], [0.0, 0.0, -1.234171]], 'elements': ['C', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-624,"InChI=1S/C3H5/c1-3-2/h3H,1-2H2/q+1",624,C3H5+,-0.57366,-0.38202,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.494192], [0.0, 0.0, 1.580753], [0.0, 1.191159, -0.211441], [0.0, -1.191159, -0.211441], [0.0, 2.154426, 0.296308], [0.0, -2.154426, 0.296308], [0.0, 1.205428, -1.300615], [0.0, -1.205428, -1.300615]], 'elements': ['C', 'H', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-625,"InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4+",625,C5H6,-0.22891,-0.01667,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.329493, -0.462361, 0.0], [-2.759652, -0.959667, 0.880027], [-2.759652, -0.959667, -0.880027], [-2.662898, 0.580575, 0.0], [-0.83516, -0.565291, 0.0], [-0.410541, -1.56843, 0.0], [0.0, 0.488137, 0.0], [-0.414235, 1.497178, 0.0], [1.419948, 0.387457, 0.0], [2.630122, 0.340248, 0.0], [3.694477, 0.280864, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",258.9896,na
+cc-626,"InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+",626,C5H8,-0.21767,-0.01516,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.416228, 0.794022, 0.0], [-1.41407, -0.097146, 0.0], [0.0, 0.249769, 0.0], [0.999644, -0.647383, 0.0], [2.46135, -0.314115, 0.0], [-2.225614, 1.865104, 0.0], [-3.457124, 0.485057, 0.0], [-1.648898, -1.162321, 0.0], [0.24017, 1.314388, 0.0], [0.746639, -1.709187, 0.0], [2.628026, 0.768273, 0.0], [2.96631, -0.736098, 0.88004], [2.96631, -0.736098, -0.88004]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",75.84,96.3
+cc-627,"InChI=1S/C3H7/c1-3-2/h3H,1-2H3/q+1",627,C3H7+,-0.60202,-0.26218,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.897606, 0.0], [0.952138, -0.118571, 0.0], [-0.815444, -0.62777, 0.0], [-0.246587, 1.413635, 0.923284], [-0.246587, 1.413635, -0.923284], [1.384479, -0.484407, 0.928703], [1.384479, -0.484407, -0.928703], [-0.32064, -1.613915, 0.0], [-1.387655, -0.576065, -0.925047], [-1.387655, -0.576065, 0.925047]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-628,"InChI=1S/C2H5/c1-2/h1H2,2H3/q-1",628,C2H5-,0.12804,0.31801,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.06603, -0.672884, 0.0], [-0.06603, 0.855939, 0.0], [0.90128, -1.28759, 0.0], [-0.613385, -1.079282, 0.878047], [-0.613385, -1.079282, -0.878047], [0.558926, 1.173913, -0.875737], [0.558926, 1.173913, 0.875737]], 'elements': ['C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-629,InChI=1S/C2H5/c1-2-3-1/h1-2H2/q+1,629,C2H5+,-0.65374,-0.3201,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.060919], [0.0, 0.691397, -0.063455], [0.0, -0.691397, -0.063455], [0.936583, 1.249398, -0.074864], [-0.936583, 1.249398, -0.074864], [-0.936583, -1.249398, -0.074864], [0.936583, -1.249398, -0.074864]], 'elements': ['H', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-631,"InChI=1S/CH3N/c1-2/h2H,1H2",631,CH2NH,-0.26798,-0.00949,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.056037, 0.584595, 0.0], [0.056037, -0.685708, 0.0], [-0.836915, 1.225235, 0.0], [1.015304, 1.109784, 0.0], [-0.906869, -1.042637, 0.0]], 'elements': ['C', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",,91.2
+cc-632,InChI=1S/CN/c1-2/q-1,632,CN-,0.01857,0.35435,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.637585], [0.0, 0.0, 0.546502]], 'elements': ['C', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",195.98,na
+cc-633,InChI=1S/CN/c1-2/q+1,633,CN+,-0.77354,-0.69426,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.636659], [0.0, 0.0, 0.545708]], 'elements': ['C', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",213.44,na
+cc-634,"InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3",634,C5H12S,-0.23071,0.0277,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.184338, -1.657543, 0.114427], [-2.087055, -2.056746, -0.361925], [-0.348487, -2.309058, -0.157213], [-1.321433, -1.728046, 1.201201], [0.548818, 1.879417, -0.039019], [-0.270591, 2.521988, 0.301514], [1.469081, 2.258992, 0.417911], [0.644479, 1.983394, -1.125514], [1.78041, -0.62522, -0.098952], [2.709569, 0.206599, 0.418411], [0.299493, 0.419698, 0.351068], [0.179974, 0.349068, 1.439536], [-0.954778, -0.19823, -0.313848], [-0.790696, -0.179307, -1.401323], [-2.214507, 0.631872, -0.007113], [-2.37721, 0.717309, 1.075355], [-2.164139, 1.642629, -0.422702], [-3.09818, 0.145408, -0.435108]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'S', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-120.9594,na
+cc-635,InChI=1S/CHCl/c1-2/h1H,635,HCCl,-0.24623,-0.12132,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.045665, 1.214407, 0.0], [0.045665, -0.513022, 0.0], [-1.050294, 1.434939, 0.0]], 'elements': ['C', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",,319.11
+cc-637,InChI=1S/C2H/c1-2/h1H/q-1,637,C2H-,0.0344,0.34913,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.494061], [0.0, 0.0, 0.755707], [0.0, 0.0, -1.569878]], 'elements': ['C', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-638,InChI=1S/C2H/c1-2/h1H/q+1,638,C2H+,-0.65883,-0.64566,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.497047], [0.0, 0.0, 0.761088], [0.0, 0.0, -1.584246]], 'elements': ['C', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-640,"InChI=1S/CH4O2/c1-3-2/h2H,1H3/p-1",640,CH3OO-,0.10185,0.30603,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.008619, -0.304838, 0.0], [0.0, 0.626675, 0.0], [-1.248679, -0.181256, 0.0], [1.993721, 0.218577, 0.0], [0.971999, -0.976451, 0.888687], [0.971999, -0.976451, -0.888687]], 'elements': ['C', 'O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-642,InChI=1S/CH3O2/c1-3-2/h1H3/q+1,642,CH3OO+,-0.61521,-0.50346,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.987553, -0.61411, 0.0], [0.0, 0.526475, 0.0], [-1.176132, 0.245814, 0.0], [1.950351, -0.106807, 0.0], [0.766693, -1.193424, 0.906692], [0.766693, -1.193424, -0.906692]], 'elements': ['C', 'O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-644,InChI=1S/CH3O/c1-2/h1H3/q-1,644,CH3O-,0.081,0.32671,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.520818], [0.0, 0.0, 0.788646], [0.0, 1.029647, -1.061419], [0.891701, -0.514824, -1.061419], [-0.891701, -0.514824, -1.061419]], 'elements': ['C', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-645,InChI=1S/C2H2/c1-2/h1H2,645,CCH2,-0.28792,-0.09386,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.478946], [0.0, 0.0, 0.825131], [0.0, 0.936101, -1.038553], [0.0, -0.936101, -1.038553]], 'elements': ['C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-646,InChI=1S/CF2/c2-1-3,646,CF2,-0.29723,-0.07761,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.605625], [0.0, 1.035505, -0.201875], [0.0, -1.035505, -0.201875]], 'elements': ['C', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-184.1,-184.6
+cc-647,"InChI=1S/C4H7Cl/c1-3-4(2)5/h2-3H2,1H3",647,CH2CClCH2CH3,-0.2523,0.00934,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.149205, -1.075836, 0.0], [2.512579, -2.10854, 0.0], [2.555009, -0.577679, 0.887088], [2.555009, -0.577679, -0.887088], [0.618102, -1.062377, 0.0], [0.238306, -1.608448, -0.874197], [0.238306, -1.608448, 0.874197], [0.617611, 1.48927, 0.0], [1.701492, 1.537623, 0.0], [0.0, 0.31082, 0.0], [-1.775457, 0.267396, 0.0], [0.07257, 2.426186, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-29.288,na
+cc-648,InChI=1S/CH3/h1H3/q-1,648,CH3-,0.13713,0.37253,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.17627], [0.0, 1.001931, -0.35254], [0.867698, -0.500966, -0.35254], [-0.867698, -0.500966, -0.35254]], 'elements': ['C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-649,InChI=1S/CH3/h1H3/q+1,649,CH3+,-0.78827,-0.48536,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.09464, 0.0], [0.947986, -0.54732, 0.0], [-0.947986, -0.54732, 0.0]], 'elements': ['C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-650,InChI=1S/CF3/c2-1(3)4/q-1,650,CF3-,0.0519,0.39982,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.566476], [0.0, 1.27417, -0.125883], [1.103463, -0.637085, -0.125883], [-1.103463, -0.637085, -0.125883]], 'elements': ['C', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-651,InChI=1S/CF3/c2-1(3)4/q+1,651,CF3+,-0.78045,-0.39736,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.243492, 0.0], [1.076896, -0.621746, 0.0], [-1.076896, -0.621746, 0.0]], 'elements': ['C', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-652,InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1-,652,CHFCHClz,-0.25698,0.00428,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.87252, 0.0], [1.251535, 0.426981, 0.0], [-1.385008, -0.174936, 0.0], [1.571098, -0.871373, 0.0], [-0.217682, 1.932646, 0.0], [2.113724, 1.086618, 0.0]], 'elements': ['C', 'C', 'Cl', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-653,InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1+,653,CHFCHCl,-0.2568,0.00062,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.477007, 0.0], [1.032291, -0.358955, 0.0], [-1.641209, -0.105393, 0.0], [2.291755, 0.107923, 0.0], [0.110702, 1.554153, 0.0], [0.970311, -1.442085, 0.0]], 'elements': ['C', 'C', 'Cl', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-654,"InChI=1S/C2H3Br3/c1-2(3,4)5/h1H3",654,CH3CBr3,-0.27471,-0.0698,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.469808], [0.0, 0.0, 1.987006], [0.0, 1.848514, -0.207692], [1.60086, -0.924257, -0.207692], [-1.60086, -0.924257, -0.207692], [0.0, -1.029408, 2.355609], [0.891493, 0.514704, 2.355609], [-0.891493, 0.514704, 2.355609]], 'elements': ['C', 'C', 'Br', 'Br', 'Br', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-4.6,na
+cc-655,InChI=1S/C3H6S3/c1-5-3(4)6-2/h1-2H3,655,C3H6S3,-0.22736,-0.06561,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.034151, 3.3e-05], [0.0, 1.683761, -1.3e-05], [1.437252, -1.002682, 3.5e-05], [-1.437252, -1.002682, -5.2e-05], [2.802004, 0.201718, -2.1e-05], [-2.802005, 0.201718, 4.9e-05], [2.761511, 0.828743, 0.892363], [-2.761469, 0.828673, 0.892481], [3.71669, -0.397428, -6.1e-05], [2.761434, 0.828743, -0.892402], [-2.761477, 0.828813, -0.892284], [-3.71669, -0.397428, 7e-06]], 'elements': ['C', 'S', 'S', 'S', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",57.7392,na
+cc-656,1S/C2H2ClF/c1-2(3)4/h1H2,656,C2H2ClF,-0.26474,0.00412,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.461697, 0.0], [-1.01252, 1.316621, 0.0], [1.277154, 0.844425, 0.0], [-0.151341, -1.271746, 0.0], [-0.810342, 2.381502, 0.0], [-2.036129, 0.968442, 0.0]], 'elements': ['C', 'C', 'F', 'Cl', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-657,"InChI=1S/C2H5O/c1-2-3/h2-3H,1H3/q+1",657,CH3CHOH+,-0.62383,-0.32877,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.44573, 0.0], [-1.137498, -0.458806, 0.0], [1.181032, -0.020197, 0.0], [-0.136124, 1.53236, 0.0], [-0.844518, -1.509925, 0.0], [-1.769989, -0.218861, 0.871885], [-1.769989, -0.218861, -0.871885], [1.897358, 0.655322, 0.0]], 'elements': ['C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-658,InChI=1S/CH6N2/c2-1-3/h1-3H2,658,NH2CH2NH2,-0.2204,0.07006,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.552009], [0.0, 1.266725, -0.182331], [0.0, -1.266725, -0.182331], [0.880876, 0.0, 1.203068], [-0.880876, 0.0, 1.203068], [0.816221, 1.319163, -0.791388], [-0.816221, 1.319163, -0.791388], [-0.816221, -1.319163, -0.791388], [0.816221, -1.319163, -0.791388]], 'elements': ['C', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-660,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1,660,C6H5-,0.05985,0.21026,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.563499], [0.0, 1.170788, 0.752636], [0.0, -1.170788, 0.752636], [0.0, 1.199467, -0.651302], [0.0, -1.199467, -0.651302], [0.0, 0.0, -1.372438], [0.0, 2.158727, 1.244094], [0.0, -2.158727, 1.244094], [0.0, 2.153329, -1.193109], [0.0, -2.153329, -1.193109], [0.0, 0.0, -2.46434]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-661,"InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6-",661,C6H12,-0.28105,0.0927,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.249197, 0.080541, 1.085065], [0.249197, 0.080541, -1.085065], [-0.659218, 0.727387, 0.0], [0.842361, -0.867651, 0.0], [-0.83632, 2.239922, 0.0], [0.249197, -2.275328, 0.0], [0.99425, 0.790455, 1.463974], [-0.245107, -0.390736, 1.942823], [0.99425, 0.790455, -1.463974], [-0.245107, -0.390736, -1.942823], [-1.644764, 0.244861, 0.0], [1.93674, -0.936191, 0.0], [0.136227, 2.748777, 0.0], [-0.847972, -2.24862, 0.0], [-1.388803, 2.577924, -0.885894], [-1.388803, 2.577924, 0.885894], [0.566303, -2.838297, -0.886689], [0.566303, -2.838297, 0.886689]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-663,InChI=1S/CN.Li/c1-2;,663,LiCN,-0.25432,-0.05817,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.4379, -0.587287, 0.0], [-0.71895, -0.370605, 0.0], [0.0, 0.569356, 0.0]], 'elements': ['Li', 'C', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-666,InChI=1S/CH2/h1H2,666,CH2,-0.24354,-0.12145,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.107568], [0.0, 0.992877, -0.322705], [0.0, -0.992877, -0.322705]], 'elements': ['C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",391.2,390.7
+cc-668,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",668,C4H9N,-0.2275,0.08266,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.419033, 0.907291, 0.0], [-1.714445, 1.44452, 0.815345], [-1.714445, 1.44452, -0.815345], [0.498469, -0.237185, -1.082868], [-0.168486, -0.364459, -1.942218], [1.507347, -0.011934, -1.445248], [0.498469, -0.237185, 1.082868], [-0.168486, -0.364459, 1.942218], [1.507347, -0.011934, 1.445248], [0.039921, 0.778917, 0.0], [0.572925, 1.744859, 0.0], [0.498469, -1.349232, 0.0], [1.337601, -2.052096, 0.0], [-0.438108, -1.911945, 0.0]], 'elements': ['N', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",41.0032,na
+cc-669,"InChI=1S/F6S/c1-7(2,3,4,5)6",669,SF6,-0.4274,-0.08861,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.600052], [0.0, 1.600052, 0.0], [1.600052, 0.0, 0.0], [0.0, -1.600052, 0.0], [-1.600052, 0.0, 0.0], [0.0, 0.0, -1.600052]], 'elements': ['S', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-1220.473,-1206.501
+cc-670,"InChI=1S/CHO2/c2-1-3/h(H,2,3)/q+1",670,HOCO+,-0.70432,-0.32859,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.110414, 0.0], [0.067171, -1.113817, 0.0], [-0.18562, 1.22793, 0.0], [0.947596, -1.57539, 0.0]], 'elements': ['C', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-671,InChI=1S/CHClO/c2-1-3/h1H,671,COHCl,-0.31585,-0.05824,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.8078, 0.0], [1.125766, 1.17975, 0.0], [-0.476756, -0.924672, 0.0], [-0.90128, 1.434628, 0.0]], 'elements': ['C', 'O', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-672,"InChI=1S/CH3O/c1-2/h2H,1H2/q+1",672,CH2OH+,-0.67249,-0.3772,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.048923, 0.626533, 0.0], [0.048923, -0.625416, 0.0], [1.033188, 1.098288, 0.0], [-0.878666, 1.207064, 0.0], [-0.83944, -1.06122, 0.0]], 'elements': ['C', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-673,InChI=1S/CHO/c1-2/h1H/q-1,673,HCO-,0.12207,0.27638,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.084328, 0.631917, 0.0], [-1.180585, 1.05186, 0.0], [0.084328, -0.60542, 0.0]], 'elements': ['C', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-674,InChI=1S/CHO/c1-2/h1H/q+1,674,HCO+,-0.82503,-0.38377,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.520389], [0.0, 0.0, -1.6197], [0.0, 0.0, 0.592754]], 'elements': ['C', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-675,"InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5-",675,C6H8,-0.21001,-0.04306,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.677612, 0.757045], [0.0, -0.677612, 0.757045], [0.0, 1.554453, -0.401031], [0.0, -1.554453, -0.401031], [0.0, 2.895028, -0.318361], [0.0, -2.895028, -0.318361], [0.0, 1.182298, 1.722754], [0.0, -1.182298, 1.722754], [0.0, 1.093563, -1.387032], [0.0, -1.093563, -1.387032], [0.0, 3.40568, 0.64225], [0.0, -3.40568, 0.64225], [0.0, 3.523169, -1.203893], [0.0, -3.523169, -1.203893]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",171.9624,na
+cc-676,InChI=1S/C2HN/c1-2-3/h1H,676,HCCN,-0.26855,-0.17797,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.073872, -1.22159, 0.0], [0.0, 0.084009, 0.0], [-0.153131, 1.280588, 0.0], [0.628681, -2.138627, 0.0]], 'elements': ['C', 'C', 'N', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-678,"InChI=1S/C2H3/c1-2/h1H,2H2/q-1",678,C2H3-,0.09238,0.30656,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.066867, -0.788146, 0.0], [-0.066867, 0.568872, 0.0], [1.023947, -1.106203, 0.0], [0.797533, 1.280415, 0.0], [-1.019072, 1.141432, 0.0]], 'elements': ['C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-679,"InChI=1S/C2H3/c1-2/h1H,2H2/q+1",679,C2H3+,-0.60689,-0.41471,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.940538, -1.162137], [0.0, 0.0, -0.58483], [0.0, 0.0, 0.678317], [0.0, -0.940538, -1.162137], [0.0, 0.0, 1.763354]], 'elements': ['H', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-681,InChI=1S/ClNO/c1-2-3,681,ClNO,-0.30654,-0.14973,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.531681, -0.947483, 0.0], [0.0, 0.983857, 0.0], [1.129821, 1.152527, 0.0]], 'elements': ['Cl', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",52.698,54.6
+cc-682,"InChI=1S/F2O2S/c1-5(2,3)4",682,SO2F2,-0.37024,-0.0365,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.175729], [0.0, 1.273926, 0.835264], [0.0, -1.273926, 0.835264], [1.166968, 0.0, -0.89866], [-1.166968, 0.0, -0.89866]], 'elements': ['S', 'O', 'O', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-758.56,na
+cc-683,InChI=1S/C2HF/c1-2-3/h1H,683,HCCF,-0.2803,0.07148,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.095622], [0.0, 0.0, -1.296039], [0.0, 0.0, 1.190041], [0.0, 0.0, -2.360409]], 'elements': ['C', 'C', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",125.52,na
+cc-684,"InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2",684,C3H4,-0.2388,0.01877,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.861493], [0.0, 0.647443, -0.501355], [0.0, -0.647443, -0.501355], [0.0, 1.581961, -1.042226], [0.0, -1.581961, -1.042226], [0.912856, 0.0, 1.465875], [-0.912856, 0.0, 1.465875]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",277.0,285.8
+cc-685,InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3,685,C6H6,-0.22594,0.00233,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.684126], [0.0, 0.0, -0.684126], [0.0, 0.0, 1.899884], [0.0, 0.0, -1.899884], [0.0, 0.0, 3.356946], [0.0, 0.0, -3.356946], [0.0, 1.022644, 3.754384], [-0.885636, -0.511322, 3.754384], [0.885636, -0.511322, 3.754384], [0.0, -1.022644, -3.754384], [0.885636, 0.511322, -3.754384], [-0.885636, 0.511322, -3.754384]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",377.4,na
+cc-687,InChI=1S/C4H4/c1-3-4-2/h1-2H2,687,H2CCCCH2,-0.23995,-0.0505,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.635516], [0.0, 0.0, -0.635516], [0.0, 0.0, 1.953104], [0.0, 0.0, -1.953104], [0.0, 0.92665, 2.524033], [0.0, -0.92665, 2.524033], [0.0, 0.92665, -2.524033], [0.0, -0.92665, -2.524033]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",,na
+cc-688,"InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2",688,C4H8O,-0.2554,0.07878,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.117292, 0.66485, 0.0], [0.117292, -0.446043, 1.084556], [0.117292, -0.446043, -1.084556], [0.652513, -1.420585, 0.0], [-0.870332, 1.668133, 0.0], [1.072619, 1.200131, 0.0], [0.706265, -0.286095, 1.993277], [-0.910721, -0.701721, 1.37298], [0.706265, -0.286095, -1.993277], [-0.910721, -0.701721, -1.37298], [1.746244, -1.46749, 0.0], [0.260711, -2.441514, 0.0], [-1.734331, 1.226367, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-144.7664,na
+cc-689,"InChI=1S/C3H3/c1-3-2/h1H,2H2/q-1",689,C3H3-,0.06823,0.28458,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.062755, -1.235693, 0.0], [0.0, 0.114475, 0.0], [-0.205291, 1.383173, 0.0], [0.098068, -1.819178, 0.92403], [0.098068, -1.819178, -0.92403], [0.65908, 2.066624, 0.0]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-691,"InChI=1S/C3H3/c1-3-2/h1H,2H2/q+1",691,C3H3+,-0.55341,-0.40942,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.24334], [0.0, 0.0, 0.104631], [0.0, 0.0, 1.337202], [0.0, 0.938063, -1.803079], [0.0, -0.938063, -1.803079], [0.0, 0.0, 2.415201]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-692,InChI=1S/CS/c1-2,692,CS,-0.31012,-0.08275,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.125515], [0.0, 0.0, 0.422068]], 'elements': ['C', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",276.5,273.215
+cc-693,"InChI=1S/CH4O2/c1-3-2/h2H,1H3",693,CH3OOH,-0.25834,0.02955,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.125339, -0.227026, 0.023589], [-0.015162, 0.611522, -0.024876], [-1.166529, -0.277237, -0.099196], [1.974233, 0.465047, 0.026995], [1.141942, -0.840341, 0.934667], [1.18198, -0.876136, -0.858423], [-1.596665, -0.060693, 0.747811]], 'elements': ['C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-131.0,na
+cc-694,"InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3",694,C3H8O2,-0.25323,0.02987,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.912583, -0.190455, -0.19185], [-2.276821, 0.195492, 0.624516], [-0.648788, -0.70702, 0.317623], [1.669919, -0.76356, 0.030392], [1.835043, -0.746313, 1.113398], [1.588557, -1.805991, -0.291535], [2.540782, -0.313263, -0.457428], [0.451304, 1.475963, 0.103219], [0.632878, 1.549205, 1.182266], [1.252932, 2.01187, -0.417596], [-0.494735, 1.973021, -0.130376], [0.408153, 0.014293, -0.335381], [0.23608, -0.044399, -1.418805]], 'elements': ['O', 'H', 'O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-197.1,na
+cc-695,"InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3",695,C4H6,-0.23395,0.02895,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.387242, 1.78761, 0.00061], [-0.915877, 0.815723, 5.1e-05], [0.156957, 0.086657, -0.000601], [-1.489086, -1.176966, 0.912903], [-1.490042, -1.176955, -0.912385], [-1.149575, -0.673667, 7.9e-05], [1.955577, -0.635971, 0.882471], [2.138906, 0.897401, -0.001905], [1.956358, -0.640137, -0.879306], [1.62775, -0.071211, 7.2e-05]], 'elements': ['H', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",243.6,257.9
+cc-696,InChI=1S/CHNS/c2-1-3/h2H,696,HNCS,-0.26333,-0.04336,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.154476, 1.696461, 0.0], [0.0, 0.498344, 0.0], [0.035437, -1.082328, 0.0], [0.514339, 2.451964, 0.0]], 'elements': ['N', 'C', 'S', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-697,"InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)",697,CH3SO2NH2,-0.29469,0.05135,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.687365, -0.053127, 0.0], [0.109226, -0.137926, 0.0], [0.534936, 1.508762, 0.0], [0.534936, -0.707075, 1.281495], [0.534936, -0.707075, -1.281495], [-2.054265, -1.082035, 0.0], [-2.016024, 0.470352, 0.898952], [-2.016024, 0.470352, -0.898952], [1.079677, 1.709385, 0.836835], [1.079677, 1.709385, -0.836835]], 'elements': ['C', 'S', 'N', 'O', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-698,InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H,698,C6H2,-0.24511,-0.05614,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.611737], [0.0, 0.0, -0.611737], [0.0, 0.0, 1.97137], [0.0, 0.0, -1.97137], [0.0, 0.0, 3.186212], [0.0, 0.0, -3.186212], [0.0, 0.0, 4.252718], [0.0, 0.0, -4.252718]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-699,InChI=1S/CCl3/c2-1(3)4/q-1,699,CCl3-,-9.26259,0.1365,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.748837], [0.0, 1.765703, -0.088098], [1.529144, -0.882851, -0.088098], [-1.529144, -0.882851, -0.088098]], 'elements': ['C', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-700,InChI=1S/H2O2/c1-2/h1-2H/p-1,700,HO2-,0.13597,0.32638,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.056566, -0.710537, 0.0], [0.056566, 0.816099, 0.0], [-0.905057, -0.844497, 0.0]], 'elements': ['O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-701,InChI=1S/C4H3ClO/c5-4-2-1-3-6-4/h1-3H,701,C4H3ClO,-0.2279,0.00477,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.265953, 0.0], [1.312347, -0.094015, 0.0], [1.309716, -1.529646, 0.0], [0.005717, -1.91418, 0.0], [-0.815969, -0.817157, 0.0], [-0.769123, 1.802647, 0.0], [2.162392, 0.571881, 0.0], [2.172731, -2.180762, 0.0], [-0.498956, -2.86753, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'O', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-702,InChI=1S/C6H6/c1-4-5(2)6(4)3/h1-3H2,702,C6H6,-0.24119,-0.07166,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.834084, 0.0], [0.722338, -0.417042, 0.0], [-0.722338, -0.417042, 0.0], [0.0, 2.169472, 0.0], [1.878818, -1.084736, 0.0], [-1.878818, -1.084736, 0.0], [-0.927864, 2.73461, 0.0], [0.927864, 2.73461, 0.0], [2.832174, -0.563752, 0.0], [1.90431, -2.170859, 0.0], [-1.90431, -2.170859, 0.0], [-2.832174, -0.563752, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",396.0,na
+cc-703,InChI=1S/CH/h1H/q+1,703,CH+,-0.72164,-0.54452,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.162288], [0.0, 0.0, -0.973731]], 'elements': ['C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",1626.74,1617.2
+cc-704,InChI=1S/H2O/h1H2/p-1,704,OH-,0.16079,0.4134,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.109706], [0.0, 0.0, -0.877648]], 'elements': ['O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-143.185,-137.02
+cc-705,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,705,CH3SSSCH3,-0.24154,-0.04927,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.062469], [0.0, 1.699875, -0.160535], [0.0, -1.699875, -0.160535], [1.76622, 1.867235, -0.624025], [-1.76622, -1.867235, -0.624025], [1.837542, 2.773124, -1.234399], [-1.837542, -2.773124, -1.234399], [2.392648, 1.974315, 0.263912], [2.088299, 1.007737, -1.216561], [-2.392648, -1.974315, 0.263912], [-2.088299, -1.007737, -1.216561]], 'elements': ['S', 'S', 'S', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-706,"InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3",706,C4H11NO,-0.23117,0.0629,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.226283, 0.0], [-1.350057, -0.244674, 0.0], [-1.295356, -1.228307, 0.0], [0.026778, 0.348028, 2.475514], [0.026778, 0.348028, -2.475514], [0.655426, -0.246465, 1.21933], [0.655426, -0.246465, -1.21933], [-1.027798, 0.070108, 2.548012], [-1.027798, 0.070108, -2.548012], [0.637978, -1.356274, -1.267313], [0.637978, -1.356274, 1.267313], [1.708627, 0.050453, -1.146499], [1.708627, 0.050453, 1.146499], [0.089394, 1.440587, 2.451179], [0.089394, 1.440587, -2.451179], [0.546483, -0.013399, 3.369762], [0.546483, -0.013399, -3.369762]], 'elements': ['N', 'O', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-121.77,na
+cc-707,InChI=1S/F2N/c1-3-2/q+1,707,NF2+,-0.7721,-0.55415,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.535478], [0.0, 1.015485, -0.208241], [0.0, -1.015485, -0.208241]], 'elements': ['N', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-708,InChI=1S/CF/c1-2/q-1,708,CF-,0.19784,0.25199,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.87846], [0.0, 0.0, 0.58564]], 'elements': ['C', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-709,InChI=1S/CF/c1-2/q+1,709,CF+,-0.79856,-0.47679,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.701469], [0.0, 0.0, 0.467646]], 'elements': ['C', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-710,InChI=1S/CCl/c1-2/q+1,710,CCl+,-0.67721,-0.44094,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.147464], [0.0, 0.0, 0.404987]], 'elements': ['C', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-711,InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H,711,C8H6,-0.19225,-0.05146,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.442839, -0.61977], [0.0, 0.686285, -1.849274], [0.0, -0.686285, -1.849274], [0.0, -1.442839, -0.61977], [0.0, -0.67527, 2.046169], [0.0, 0.67527, 2.046169], [0.0, 0.717817, 0.528117], [0.0, -0.717817, 0.528117], [0.0, 2.52949, -0.648916], [0.0, 1.22643, -2.792284], [0.0, -1.22643, -2.792284], [0.0, -2.52949, -0.648916], [0.0, -1.444785, 2.809747], [0.0, 1.444785, 2.809747]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-712,"InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3/t3-,4+",712,C4H8Cl2,-0.29464,-0.00964,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.966577, 1.198348, -1.572912], [0.966577, -1.198348, 1.572912], [-1.884752, -0.440921, 0.406992], [1.884752, 0.440921, -0.406992], [-0.658774, 0.39151, 0.05505], [0.658774, -0.39151, -0.05505], [-2.780894, 0.184701, 0.395392], [2.780894, -0.184701, -0.395392], [1.771141, 0.871174, -1.405693], [-1.771141, -0.871174, 1.405693], [-2.022012, -1.254976, -0.312198], [2.022012, 1.254976, 0.312198], [0.530363, -1.219801, -0.75624], [-0.530363, 1.219801, 0.75624]], 'elements': ['Cl', 'Cl', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-202.34,na
+cc-713,"InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+",713,C6H12,-0.23462,0.03417,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[3.191607, 0.218547, -0.15808], [1.807464, -0.361864, -0.224619], [0.744819, 0.096082, 0.442665], [-0.64416, -0.477704, 0.370572], [-1.686198, 0.522451, -0.166048], [-3.106285, -0.050899, -0.193328], [3.232403, 1.085757, 0.510013], [3.91864, -0.52166, 0.203487], [3.538992, 0.538613, -1.150058], [1.682927, -1.231032, -0.874125], [0.867673, 0.967311, 1.091112], [-0.961057, -0.803699, 1.374038], [-0.64156, -1.377303, -0.260096], [-1.390687, 0.836799, -1.175736], [-1.667881, 1.430073, 0.453643], [-3.825165, 0.680577, -0.579723], [-3.162343, -0.941782, -0.831101], [-3.435429, -0.343333, 0.811571]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-51.0,na
+cc-715,"InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)",715,C2H4N4,-0.28414,-0.01633,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.145046, -0.057797, 0.0], [0.0, 0.599598, 0.0], [0.177506, 2.079788, 0.0], [0.725151, 2.418336, 0.886821], [0.725151, 2.418336, -0.886821], [-0.807793, 2.549481, 0.0], [0.992409, -0.318952, 0.0], [0.451218, -1.561202, 0.0], [-0.827769, -1.384424, 0.0], [1.996769, -0.205841, 0.0]], 'elements': ['N', 'C', 'C', 'H', 'H', 'H', 'N', 'N', 'N', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",280.7,na
+cc-716,InChI=1S/Cl2H2Si/c1-3-2/h3H2,716,SiH2Cl2,-0.32597,-0.01361,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.764548], [-1.229788, 0.0, 1.580765], [1.229788, 0.0, 1.580765], [0.0, 1.700581, -0.4078], [0.0, -1.700581, -0.4078]], 'elements': ['Si', 'H', 'H', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-320.49,-313.01
+cc-717,"InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3",717,C5H12S,-0.21259,0.03925,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.388429, 2.29139, 0.0], [3.484261, 2.272868, 0.0], [2.058518, 2.84336, 0.886417], [2.058518, 2.84336, -0.886417], [1.838024, 0.865613, 0.0], [2.184202, 0.321123, -0.886272], [2.184202, 0.321123, 0.886272], [0.0, 0.89458, 0.0], [-0.341051, -0.911193, 0.0], [0.123161, -1.36079, -0.886586], [0.123161, -1.36079, 0.886586], [-1.849636, -1.175243, 0.0], [-2.300466, -0.698103, 0.879362], [-2.300466, -0.698103, -0.879362], [-2.174821, -2.673272, 0.0], [-1.761447, -3.170994, -0.885564], [-1.761447, -3.170994, 0.885564], [-3.257867, -2.839109, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'S', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-104.7255,-71.47
+cc-718,InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+,718,CH3NNCH3,-0.22145,-0.02795,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.373457, 0.497444, 0.0], [-0.373457, -0.497444, 0.0], [-0.373457, 1.760248, 0.0], [0.373457, -1.760248, 0.0], [-1.458255, 1.604564, 0.0], [1.458255, -1.604564, 0.0], [-0.067172, 2.333426, 0.882763], [-0.067172, 2.333426, -0.882763], [0.067172, -2.333426, 0.882763], [0.067172, -2.333426, -0.882763]], 'elements': ['N', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-719,InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3-,719,CH3NNCH3,-0.21587,-0.03727,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.621502, -0.782444], [0.0, -0.621502, -0.782444], [0.0, 1.36408, 0.501546], [0.0, -1.36408, 0.501546], [0.0, 2.429109, 0.265153], [0.0, -2.429109, 0.265153], [-0.888802, 1.128137, 1.101338], [0.888802, 1.128137, 1.101338], [0.888802, -1.128137, 1.101338], [-0.888802, -1.128137, 1.101338]], 'elements': ['N', 'N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-721,InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3,721,C2H6N2O2,-0.27216,-0.04096,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.358997, -1.097291, 0.032541], [-1.358955, 1.09723, 0.032508], [1.212078, -1.526928, 1.117037], [2.278309, -1.157447, -0.269204], [0.76623, -2.062188, -0.520286], [1.239891, -1.26475, 0.050459], [1.211919, 1.526959, 1.11707], [0.765896, 2.062215, -0.52021], [2.278132, 1.157698, -0.269245], [1.239718, 1.264827, 0.05048], [-0.802875, -4e-05, -0.029549], [0.567647, -2e-06, -0.224906]], 'elements': ['O', 'O', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-5.0208,na
+cc-722,"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3",722,CHOCHCHCH3,-0.2488,-0.05478,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.384397, -0.50422, 0.0], [0.896888, -0.661204, 0.0], [0.0, 0.337337, 0.0], [-1.443603, 0.063196, 0.0], [-2.309345, 0.918424, 0.0], [-1.709305, -1.019622, 0.0], [0.300042, 1.383562, 0.0], [0.521234, -1.686951, 0.0], [2.683984, 0.547978, 0.0], [2.826356, -0.991507, 0.879482], [2.826356, -0.991507, -0.879482]], 'elements': ['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-109.7,na
+cc-723,InChI=1S/CBr2/c2-1-3,723,CBr2,-0.25948,-0.13234,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.020056], [0.0, 1.566029, -0.087433], [0.0, -1.566029, -0.087433]], 'elements': ['C', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-724,InChI=1S/C2H4N2/c3-1-2-4/h3-4H2,724,NH2CCNH2,-0.19836,0.07485,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.00562, 0.607347, 0.032089], [-0.00562, -0.607347, 0.032089], [-0.00562, 1.963454, -0.071457], [0.00562, -1.963454, -0.071457], [-0.340562, 2.460853, 0.746666], [0.843499, 2.379712, -0.439002], [0.340562, -2.460853, 0.746666], [-0.843499, -2.379712, -0.439002]], 'elements': ['C', 'C', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-726,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",726,CH3N5,-0.25584,-0.00496,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.623398, -0.041755, -0.004023], [0.006767, 2.01607, -0.07775], [0.201349, 1.027984, -0.004954], [1.493576, 0.577354, 0.005011], [1.412667, -0.706248, 0.008787], [0.117341, -1.136656, 0.011821], [-2.443643, 0.70954, 0.502012], [-2.411566, -0.903769, 0.044095], [-1.997958, 0.013093, -0.084125]], 'elements': ['C', 'H', 'N', 'N', 'N', 'N', 'H', 'H', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",323.8,na
+cc-727,"InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2",727,C5H7N,-0.30858,0.02762,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.620394, 2.124192, 0.0], [0.734675, 1.372066, 0.0], [-0.353373, 0.40149, 0.0], [-0.84842, -1.711301, 0.0], [-0.353373, -0.721535, 1.087189], [-0.353373, -0.721535, -1.087189], [-1.308671, 0.93758, 0.0], [-1.939239, -1.805088, 0.0], [-0.412057, -2.713612, 0.0], [0.664052, -0.948541, 1.417692], [-0.983854, -0.553129, 1.964325], [0.664052, -0.948541, -1.417692], [-0.983854, -0.553129, -1.964325]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",147.3,na
+cc-728,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",728,C4H12N2,-0.2176,0.07146,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.961706, -0.633665, -0.648355], [1.843079, 0.149127, -1.290516], [2.95978, -0.822038, -0.58162], [-2.421527, -0.335822, -0.109871], [-3.052622, -1.162208, -0.455651], [-2.782386, -0.03755, 0.883163], [-2.596105, 0.502395, -0.795965], [0.031685, 1.498872, -0.334933], [0.513632, 2.251557, 0.156177], [-0.913438, 1.836676, -0.504246], [-0.947596, -0.7576, -0.070596], [-0.852204, -1.667021, 0.537096], [-0.59716, -1.017857, -1.074199], [1.438034, -0.221507, 0.65451], [2.037473, 0.568047, 1.150877], [1.443728, -1.086407, 1.330786], [-0.002513, 0.298446, 0.522721], [-0.355905, 0.52773, 1.546529]], 'elements': ['N', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-73.55472,na
+cc-729,"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2-",729,CH3CClCHCH3,-0.24029,0.01673,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.309055, 2.645949, 0.0], [-1.291132, -0.691294, 0.0], [1.872215, -1.208179, 0.0], [-0.522963, 1.934546, 0.0], [-1.144877, 2.124309, 0.882952], [-1.144877, 2.124309, -0.882952], [0.0, 0.529297, 0.0], [1.285864, 0.170454, 0.0], [1.996799, 0.997039, 0.0], [1.101495, -1.981836, 0.0], [2.510477, -1.357233, -0.88104], [2.510477, -1.357233, 0.88104]], 'elements': ['H', 'Cl', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-37.656,na
+cc-730,"InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3",730,C5H10S,-0.21082,0.03843,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.483583, -0.450778, -0.260285], [1.915283, -0.305857, -0.809603], [1.261668, -0.228323, -1.68553], [2.691059, 0.464179, -0.894653], [2.408721, -1.283621, -0.852335], [-0.01808, -1.171984, 0.618851], [0.231892, -2.133688, 0.161525], [-0.283017, -1.346825, 1.666119], [1.127821, -0.14873, 0.498553], [1.819454, -0.295867, 1.339436], [-0.758556, 1.253134, -0.31401], [-1.5147, 1.975945, 0.002756], [-0.469168, 1.488809, -1.342435], [0.454623, 1.231639, 0.62624], [0.115271, 1.375515, 1.65926], [1.149604, 2.047112, 0.390235]], 'elements': ['S', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-60.54248,na
+cc-731,InChI=1S/C3H6S/c1-3(2)4/h1-2H3,731,CH3CSCH3,-0.21595,-0.0705,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.256294], [0.0, 0.0, 1.382464], [0.0, 1.270683, -1.067582], [0.0, -1.270683, -1.067582], [0.0, 2.157432, -0.432633], [0.0, -2.157432, -0.432633], [0.879515, 1.297076, -1.726353], [-0.879515, 1.297076, -1.726353], [-0.879515, -1.297076, -1.726353], [0.879515, -1.297076, -1.726353]], 'elements': ['C', 'S', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-732,"InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3",732,C6H12,-0.28647,0.08898,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.42904, 0.26965, -0.041339], [2.766002, 0.122851, 0.992327], [3.259396, 0.000444, -0.70417], [2.231523, 1.339964, -0.175022], [1.182405, -0.570625, -0.338286], [1.421491, -1.636351, -0.211558], [0.898145, -0.446775, -1.39384], [-1.855198, 0.321854, -0.495909], [-2.885334, 0.616809, -0.271843], [-1.73689, 0.301431, -1.584201], [-0.725034, 1.12008, 0.209939], [-1.079871, 1.646095, 1.102499], [-0.16268, 1.832726, -0.404268], [-0.01234, -0.22542, 0.554818], [0.288484, -0.325098, 1.605946], [-1.32916, -0.972465, 0.182719], [-1.222595, -1.859818, -0.45216], [-1.915947, -1.250718, 1.064638]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-27.7,7.7
+cc-733,"InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+",733,CH3CClCHCH3,-0.23934,0.0155,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.219083, -1.053842, 0.0], [-2.719174, -0.082185, 0.0], [-2.565697, -1.610186, 0.880927], [-2.565697, -1.610186, -0.880927], [0.0, 0.175174, 0.0], [-0.181493, -1.894861, 0.0], [-0.71982, -0.949562, 0.0], [-0.087428, 2.130337, 0.882668], [-0.087428, 2.130337, -0.882668], [-0.464001, 1.600231, 0.0], [1.775266, 0.037821, 0.0], [-1.555181, 1.661789, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-43.0952,na
+cc-734,InChI=1S/C3H4O/c4-3-1-2-3/h1-2H2,734,C3H4O,-0.2367,-0.03297,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.385251], [0.0, 0.0, 1.587935], [0.0, 0.785649, -0.862427], [0.0, -0.785649, -0.862427], [0.914198, 1.293052, -1.166465], [-0.914198, 1.293052, -1.166465], [-0.914198, -1.293052, -1.166465], [0.914198, -1.293052, -1.166465]], 'elements': ['C', 'O', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",16.0,na
+cc-735,"InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3",735,C5H12S,-0.21264,0.04516,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.742303, 0.760927, 0.0], [1.480773, -0.10404, 0.0], [-1.476463, -1.059775, 1.273303], [-1.476463, -1.059775, -1.273303], [0.0, 0.988522, 0.0], [-1.4159, -0.209338, 0.0], [3.634679, 0.124494, 0.0], [-2.272479, 0.4766, 0.0], [-1.469644, -0.433135, 2.17], [-1.469644, -0.433135, -2.17], [2.782796, 1.402929, 0.886276], [2.782796, 1.402929, -0.886276], [1.464294, -0.746324, -0.886691], [1.464294, -0.746324, 0.886691], [-2.39261, -1.664406, 1.28044], [-2.39261, -1.664406, -1.28044], [-0.628685, -1.751785, 1.333604], [-0.628685, -1.751785, -1.333604]], 'elements': ['C', 'C', 'C', 'C', 'S', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-117.152,na
+cc-736,"InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2",736,C5H6,-0.21552,0.00704,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.26782, 1.058463, 0.672086], [-0.26782, 1.058463, -0.672086], [-0.26782, -0.460573, 0.76076], [-0.26782, -0.460573, -0.76076], [0.925239, -1.016213, 0.0], [-0.122863, 1.829247, 1.424421], [-0.122863, 1.829247, -1.424421], [-0.885936, -1.08154, 1.400972], [-0.885936, -1.08154, -1.400972], [1.86707, -0.470543, 0.0], [1.026772, -2.102273, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",333.0464,na
+cc-737,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4+",737,C6H10,-0.20803,-0.00954,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.287542, 2.973395, 0.0], [1.363935, 2.770435, 0.0], [0.05885, 3.590829, 0.879987], [0.05885, 3.590829, -0.879987], [1.04464, -2.50662, 0.0], [1.775545, -1.693649, 0.0], [1.242303, -3.134441, -0.879868], [1.242303, -3.134441, 0.879868], [-0.376075, -2.02006, 0.0], [-1.131765, -2.805494, 0.0], [-0.810417, -0.74572, 0.0], [-1.888394, -0.580623, 0.0], [0.0, 0.463726, 0.0], [1.083719, 0.350905, 0.0], [-0.513423, 1.705972, 0.0], [-1.598949, 1.821491, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",48.116,na
+cc-738,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4+",738,C6H10,-0.20756,-0.00855,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.122366, -2.989759, 0.0], [-1.122366, 2.989759, 0.0], [0.0, 0.727499, 0.0], [0.0, -0.727499, 0.0], [-1.106018, 1.490237, 0.0], [1.106018, -1.490237, 0.0], [0.108222, -3.403609, 0.0], [-0.108222, 3.403609, 0.0], [1.6495, -3.384206, 0.880055], [1.6495, -3.384206, -0.880055], [-1.6495, 3.384206, 0.880055], [-1.6495, 3.384206, -0.880055], [0.977344, 1.213838, 0.0], [-0.977344, -1.213838, 0.0], [-2.079675, 0.996848, 0.0], [2.079675, -0.996848, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",44.3504,na
+cc-739,"InChI=1S/H2NO3/c2-1(3)4/h(H2,2,3,4)/q+1",739,H2NO3+,-0.63489,-0.3768,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.100088], [0.0, 0.0, 1.280259], [0.0, 1.063996, -0.674102], [0.0, -1.063996, -0.674102], [0.0, 1.857294, -0.078522], [0.0, -1.857294, -0.078522]], 'elements': ['N', 'O', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-740,"InChI=1S/C5H10S/c1-3-5-6-4-2/h3H,1,4-5H2,2H3",740,C5H10S,-0.21655,0.02317,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-3.891039, -1.006488, 2e-05], [-2.160601, -1.654848, 5.1e-05], [-2.825388, -0.795333, 2.5e-05], [-3.09383, 1.279061, -2.8e-05], [-2.374772, 0.458354, -7e-06], [-0.763615, 1.549765, -0.881118], [-0.76362, 1.549734, 0.881127], [-0.941915, 0.917354, -5e-06], [0.28596, -0.448391, -2.5e-05], [1.822087, 1.207291, -0.886491], [1.822072, 1.207241, 0.886576], [1.820598, 0.562409, 2.6e-05], [3.963257, 0.25485, 2.6e-05], [3.065128, -0.990485, 0.886608], [3.065143, -0.990452, -0.886632], [3.048088, -0.34802, 5e-06]], 'elements': ['H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'S', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",17.9912,na
+cc-741,"InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2",741,C4H5N,-0.29255,0.02791,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.784828, 1.024244, 1.273341], [-1.784828, 1.024244, -1.273341], [-1.263591, -0.728444, -1.263431], [-1.263591, -0.728444, 1.263431], [0.269812, 1.670699, 0.0], [0.0, 0.618008, 0.0], [2.036392, -1.00437, 0.0], [1.129198, -0.277362, 0.0], [-1.266909, 0.227034, 0.748834], [-1.266909, 0.227034, -0.748834]], 'elements': ['H', 'H', 'H', 'H', 'H', 'C', 'N', 'C', 'C', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",182.7,na
+cc-742,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2",742,C6H6O,-0.23808,-0.05727,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.113513], [0.0, 0.0, -1.824188], [0.0, 1.256838, 0.331106], [0.0, -1.256838, 0.331106], [0.0, 1.258505, -1.010756], [0.0, -1.258505, -1.010756], [0.0, 0.0, 2.341374], [0.0, 2.177007, 0.908923], [0.0, -2.177007, 0.908923], [0.0, 2.198768, -1.559754], [0.0, -2.198768, -1.559754], [0.868317, 0.0, -2.504736], [-0.868317, 0.0, -2.504736]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-50.0,na
+cc-743,"InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3",743,C4H5NO,-0.25381,-0.00881,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.10898, 0.014972, 1.5e-05], [2.467178, -0.525314, -0.883715], [2.552032, 1.013944, -0.000456], [2.467219, -0.524483, 0.884241], [0.622124, 0.111318, -1.4e-05], [-0.063957, -1.053677, -7e-06], [-1.439981, -0.788932, -1.4e-05], [-1.530627, 0.520268, 3.7e-05], [-2.513655, 0.975086, 5.6e-05], [-0.258165, 1.15385, -2.6e-05], [-0.035124, 2.210259, -5.1e-05]], 'elements': ['C', 'H', 'H', 'H', 'C', 'O', 'N', 'C', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",34.05776,na
+cc-744,"InChI=1S/C3H4O/c1-2-3-4/h2H,1H3",744,C3H4O,-0.22368,-0.03094,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.67203, -0.389278, 0.0], [0.0, 0.74206, 0.0], [1.511753, 0.818188, 0.0], [-1.270921, -1.399999, 0.0], [-0.593532, 1.651959, 0.0], [1.962946, -0.178373, 0.0], [1.87981, 1.350292, 0.885874], [1.87981, 1.350292, -0.885874]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-86.0,-77.0
+cc-745,"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3",745,C5H12O,-0.26021,0.07549,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.542349, 1.292889, 0.208174], [-0.880521, 2.103472, -0.116226], [-2.551308, 1.531493, -0.153532], [-1.568727, 1.279285, 1.303869], [-1.982787, -1.100434, 0.082251], [-2.87191, -0.849256, -0.212896], [-1.082562, -0.065011, -0.327026], [-1.04879, -0.018648, -1.430196], [0.297322, -0.491748, 0.179378], [0.275298, -0.506606, 1.278169], [2.824763, -0.146257, 0.148464], [3.640603, 0.489477, -0.213993], [2.887155, -0.177764, 1.243097], [3.003367, -1.163219, -0.221442], [1.460562, 0.378247, -0.31283], [1.441468, 0.426085, -1.411237], [1.334377, 1.41039, 0.040258], [0.454864, -1.529954, -0.140829]], 'elements': ['C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-313.8,na
+cc-746,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4-",746,C6H10,-0.20848,-0.01067,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.901201, 2.608013, 0.0], [-1.080736, 1.53278, 0.0], [0.973771, 1.213757, 0.0], [0.0, 0.728109, 0.0], [-0.97377, -1.213759, 0.0], [0.0, -0.72811, 0.0], [0.901202, -2.608014, 0.0], [1.080737, -1.53278, 0.0], [2.678595, -0.053766, 0.0], [3.044529, -1.545943, 0.879809], [3.044529, -1.545943, -0.879809], [2.529174, -1.136395, 0.0], [-2.678598, 0.053768, 0.0], [-3.044529, 1.545945, 0.879809], [-3.044529, 1.545945, -0.879809], [-2.529174, 1.136396, 0.0]], 'elements': ['H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",52.3,na
+cc-747,InChI=1S/C4H6/c1-4-2-3-4/h1-3H2,747,C4H6,-0.25198,0.01516,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.640502], [0.0, 0.0, 0.31823], [0.0, 0.927051, 2.209689], [0.0, -0.927051, 2.209689], [0.0, 0.769726, -0.934132], [0.0, -0.769726, -0.934132], [0.912513, 1.279614, -1.240547], [-0.912513, 1.279614, -1.240547], [-0.912513, -1.279614, -1.240547], [0.912513, -1.279614, -1.240547]], 'elements': ['C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",200.5,216.3
+cc-748,"InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3",748,C5H12S,-0.21351,0.04781,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.739757, -1.030912, 0.0], [0.0, 0.687637, 0.0], [-1.220877, 1.622136, 0.0], [0.718593, -2.132037, 0.0], [0.322656, -3.151429, 0.0], [-0.886535, 2.666985, 0.0], [0.840436, 0.920648, 1.263621], [0.840436, 0.920648, -1.263621], [1.333754, -2.001347, 0.894756], [1.333754, -2.001347, -0.894756], [0.244967, 0.762103, -2.168234], [0.244967, 0.762103, 2.168234], [1.21854, 1.951769, 1.276798], [1.21854, 1.951769, -1.276798], [1.70959, 0.255168, 1.304919], [1.70959, 0.255168, -1.304919], [-1.842624, 1.464732, -0.887873], [-1.842624, 1.464732, 0.887873]], 'elements': ['S', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-121.0431,-86.14
+cc-749,InChI=1S/C8H6/c1-2-4-7(3-1)8-5-6-8/h1-6H,749,C8H6,-0.18343,-0.03795,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.045566], [0.0, 0.0, 1.307157], [0.0, 0.662836, 2.574885], [0.0, -0.662836, 2.574885], [0.0, 1.172288, -0.913914], [0.0, -1.172288, -0.913914], [0.0, 0.728195, -2.204892], [0.0, -0.728195, -2.204892], [0.0, 1.582812, 3.142105], [0.0, -1.582812, 3.142105], [0.0, 2.199426, -0.568423], [0.0, -2.199426, -0.568423], [0.0, 1.348205, -3.094923], [0.0, -1.348205, -3.094923]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-750,InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H,750,B3N3H6,-0.27526,0.02507,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.410196, 0.0], [1.221265, -0.705098, 0.0], [-1.221265, -0.705098, 0.0], [0.0, -1.451432, 0.0], [-1.256977, 0.725716, 0.0], [1.256977, 0.725716, 0.0], [0.0, 2.42152, 0.0], [2.097098, -1.21076, 0.0], [-2.097098, -1.21076, 0.0], [0.0, -2.648414, 0.0], [-2.293594, 1.324207, 0.0], [2.293594, 1.324207, 0.0]], 'elements': ['N', 'N', 'N', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-512.0,na
+cc-751,InChI=1S/C2H4O3/c1-2-4-5-3-1/h1-2H2,751,C2H4O3,-0.25869,0.01325,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.546861, -1.062586, 0.0], [0.135707, -0.486619, 1.110056], [0.135707, -0.486619, -1.110056], [0.135707, 0.900798, 0.780242], [0.135707, 0.900798, -0.780242], [1.039285, 1.328875, 1.22076], [1.039285, 1.328875, -1.22076], [-0.751737, 1.40963, 1.175985], [-0.751737, 1.40963, -1.175985]], 'elements': ['O', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-752,"InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2",752,C5H6,-0.24113,0.03834,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.631759, 0.0], [-1.087788, -0.311194, 0.0], [-0.303426, 1.677061, 0.0], [1.287469, 0.316365, 0.749995], [1.287469, 0.316365, -0.749995], [-2.004026, -1.099819, 0.0], [-2.810634, -1.796596, 0.0], [1.769977, 1.137988, 1.271741], [1.337681, -0.63865, 1.26348], [1.769977, 1.137988, -1.271741], [1.337681, -0.63865, -1.26348]], 'elements': ['C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",292.0,na
+cc-753,"InChI=1S/CH3NO/c1-2-3-1/h2H,1H2",753,CNOH3,-0.26164,0.0447,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.692308, -0.326244, 0.016981], [-0.730639, -0.454973, -0.161474], [-0.043394, 0.863461, 0.020269], [1.1482, -0.614824, 0.967316], [1.297566, -0.52368, -0.868385], [-1.137989, -0.62691, 0.767355]], 'elements': ['C', 'N', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-754,InChI=1S/CHP/c1-2/h1H,754,HCP,-0.28291,-0.04692,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.002933], [0.0, 0.0, -2.078504], [0.0, 0.0, 0.53974]], 'elements': ['C', 'H', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",212.2,213.5
+cc-755,"InChI=1S/C2H4S/c1-2-3/h2H,1H3",755,CH3CHS,-0.22388,-0.07913,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.621719, 0.0], [-1.491959, 0.722754, 0.0], [0.878343, -0.748667, 0.0], [0.518928, 1.586687, 0.0], [-1.967274, -0.260175, 0.0], [-1.826698, 1.292661, 0.878924], [-1.826698, 1.292661, -0.878924]], 'elements': ['C', 'C', 'S', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",50.0,na
+cc-756,InChI=1S/CHN/c1-2/h2H,756,HNC,-0.31237,0.02646,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.743822], [0.0, 0.0, 0.432795], [0.0, 0.0, 1.433368]], 'elements': ['C', 'N', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",194.328,194.0
+cc-757,"InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3",757,C5H10O,-0.24177,0.07469,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.165408, 1.389804, 0.0], [-1.132291, 2.037883, 0.884879], [-1.132291, 2.037883, -0.884879], [-2.13084, 0.870686, 0.0], [1.350794, 1.120653, 0.0], [2.179781, 0.403514, 0.0], [1.457021, 1.759018, -0.886059], [1.457021, 1.759018, 0.886059], [0.0, 0.40256, 0.0], [-0.089529, -0.751642, 1.034399], [-0.089529, -0.751642, -1.034399], [0.743545, -0.833617, 1.745239], [0.743545, -0.833617, -1.745239], [-1.038018, -0.801558, 1.588606], [-1.038018, -0.801558, -1.588606], [-0.018428, -1.757006, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-148.22,na
+cc-758,"InChI=1S/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,3H2",758,C3H4O2S,-0.28941,-0.04083,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.218236, 0.457397, 0.0], [0.56443, 1.106017, 1.269987], [0.56443, 1.106017, -1.269987], [-1.421709, -0.29291, 0.0], [-2.408757, 0.152642, 0.0], [-0.942784, -1.541888, 0.0], [-1.487116, -2.480995, 0.0], [0.56443, -1.37699, 0.0], [1.086803, -1.707766, 0.902266], [1.086803, -1.707766, -0.902266]], 'elements': ['S', 'O', 'O', 'C', 'H', 'C', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-124.2648,na
+cc-759,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+",759,C6H10,-0.23897,0.02643,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.776308, 0.470542, 0.02585], [3.026613, 1.246938, -0.709841], [2.698188, 0.947647, 1.008764], [3.628908, -0.221816, 0.051935], [1.506582, -0.241657, -0.344415], [1.502726, -0.74102, -1.315565], [0.410242, -0.30892, 0.415153], [0.405659, 0.193951, 1.384114], [-0.85387, -1.037953, 0.048687], [-0.711313, -1.578709, -0.899361], [-1.054159, -1.819843, 0.799542], [-2.090591, -0.171412, -0.059984], [-3.03104, -0.71996, -0.130491], [-2.116533, 1.16131, -0.083997], [-3.051646, 1.708022, -0.170626], [-1.206766, 1.753334, -0.02623]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",74.0568,na
+cc-761,InChI=1S/Ne,761,Ne,-0.52884,1.4214,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0]], 'elements': ['Ne'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['']}",0.0,0.0
+cc-764,InChI=1S/O2Se/c1-3-2,764,SeO2,-0.31265,-0.1502,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.283101], [0.0, 1.366409, -0.601589], [0.0, -1.366409, -0.601589]], 'elements': ['Se', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-110.59,na
+cc-765,InChI=1S/O2S/c1-3-2,765,SO2,-0.33013,-0.13297,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.370631], [0.0, 1.262237, -0.370631], [0.0, -1.262237, -0.370631]], 'elements': ['S', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-296.81,-294.299
+cc-766,InChI=1S/O3S/c1-4(2)3,766,SO3,-0.34761,-0.10863,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.4533, 0.0], [1.258595, -0.72665, 0.0], [-1.258595, -0.72665, 0.0]], 'elements': ['S', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-395.9,-390.156
+cc-767,InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3,767,AlCl3,-0.33326,-0.06562,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 2.087487, 0.0], [1.807817, -1.043744, 0.0], [-1.807817, -1.043744, 0.0]], 'elements': ['Al', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-584.5885,-582.85
+cc-768,InChI=1S/ClH.K/h1H;/q;+1/p-1,768,KCl,-0.19935,-0.0648,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.290031], [0.0, 0.0, -1.441799]], 'elements': ['K', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-214.68,na
+cc-769,InChI=1S/ClH.Li/h1H;/q;+1/p-1,769,LiCl,-0.2481,-0.06051,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.746135], [0.0, 0.0, 0.308141]], 'elements': ['Li', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-195.72,-195.57
+cc-770,InChI=1S/BrH.Li/h1H;/q;+1/p-1,770,LiBr,-0.23426,-0.06061,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.998195], [0.0, 0.0, 0.171274]], 'elements': ['Li', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-153.97,na
+cc-771,InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4,771,TiCl4,-0.34594,-0.15408,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.257312, 1.257312, 1.257312], [-1.257312, -1.257312, 1.257312], [-1.257312, 1.257312, -1.257312], [1.257312, -1.257312, -1.257312]], 'elements': ['Ti', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-763.2,na
+cc-772,InChI=1S/C2Cl2/c3-1-2-4,772,C2Cl2,-0.26669,-0.00099,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.60277], [0.0, 0.0, -0.60277], [0.0, 0.0, 2.252863], [0.0, 0.0, -2.252863]], 'elements': ['C', 'C', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",226.6,na
+cc-773,InChI=1S/Li.H,773,LiH,-0.19542,-0.0459,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.405358], [0.0, 0.0, -1.216075]], 'elements': ['Li', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",140.624,140.804
+cc-774,"InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)",774,HClO4,-0.341,-0.08907,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.149452, 0.00998, 0.0], [-0.490674, 1.424425, 0.0], [1.558343, 0.093225, 0.0], [-0.490674, -0.716676, 1.225839], [-0.490674, -0.716676, -1.225839], [1.850119, -0.844048, 0.0]], 'elements': ['Cl', 'O', 'O', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-775,"InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3-",775,CHClCHCH2CH3,-0.24616,0.01179,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.924976, -1.708422, 0.0], [2.458656, -2.664353, 0.0], [2.243866, -1.148564, 0.886533], [2.243866, -1.148564, -0.886533], [0.412484, -1.942382, 0.0], [0.135463, -2.553023, -0.872573], [0.135463, -2.553023, 0.872573], [0.0, 0.543194, 0.0], [-1.061203, 1.941832, 0.0], [1.046136, 0.822149, 0.0], [-0.453103, -0.707654, 0.0], [-1.529144, -0.874185, 0.0]], 'elements': ['C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'Cl', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-19.2464,na
+cc-776,"InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+",776,CHClCHCH2CH3,-0.24732,0.00749,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.288695, -0.83757, 1.110283], [0.40595, -0.007353, 0.414899], [-0.629197, 1.275147, -0.944012], [-2.275131, -0.194587, -0.026498], [-0.65904, 0.455987, -0.2336], [1.767717, 1.397219, -0.459001], [2.153921, 0.934512, 1.194347], [1.794512, 0.544597, 0.230827], [3.793881, -0.088971, -0.3726], [2.844091, -1.367073, 0.402624], [2.484991, -0.89073, -1.263996], [2.787432, -0.512322, -0.281656]], 'elements': ['H', 'C', 'H', 'Cl', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",-16.5268,na
+cc-777,"InChI=1S/ClFO3/c2-1(3,4)5",777,ClFO3,-0.36422,-0.1254,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.525583], [0.0, 0.0, 0.153716], [0.0, 1.420345, 0.463212], [-1.230055, -0.710172, 0.463212], [1.230055, -0.710172, 0.463212]], 'elements': ['F', 'Cl', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-21.42,-12.69
+cc-778,InChI=1S/O2Si/c1-3-2,778,SiO2,-0.33864,-0.13017,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.5197], [0.0, 0.0, -1.5197]], 'elements': ['Si', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-322.074,-320.719
+cc-779,InChI=1S/BF3/c2-1(3)4,779,BF3,-0.41408,0.03594,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.317746, 0.0], [1.141202, -0.658873, 0.0], [-1.141202, -0.658873, 0.0]], 'elements': ['B', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-1136.0,-1133.191
+cc-780,"InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5-",780,C6H12,-0.23521,0.03112,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.005025, 0.66947, 0.843794], [-0.005025, -0.66947, 0.843794], [-0.005025, 1.603487, -0.337908], [0.005025, -1.603487, -0.337908], [-1.251623, 2.505566, -0.362685], [1.251623, -2.505566, -0.362685], [0.001966, 1.170876, 1.813793], [-0.001966, -1.170876, 1.813793], [0.063028, 1.04728, -1.279102], [-0.063028, -1.04728, -1.279102], [0.889542, 2.24293, -0.293764], [-0.889542, -2.24293, -0.293764], [-1.21169, 3.211493, -1.20029], [-2.165026, 1.908693, -0.462213], [-1.336019, 3.088634, 0.562372], [1.21169, -3.211493, -1.20029], [2.165026, -1.908693, -0.462213], [1.336019, -3.088634, 0.562372]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-781,InChI=1S/Na.H,781,NaH,-0.18581,-0.05764,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.157023], [0.0, 0.0, -1.727253]], 'elements': ['Na', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",124.26,126.21
+cc-782,InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2,782,ZnCl2,-0.32148,-0.06956,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.081878], [0.0, 0.0, -2.081878]], 'elements': ['Zn', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-784,InChI=1S/ClH/h1H,784,HCl,-0.33147,0.01003,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.217959], [0.0, 0.0, 0.071645]], 'elements': ['H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-92.31,-92.1255
+cc-785,InChI=1S/ClH.Na/h1H;/q;+1/p-1,785,NaCl,-0.22364,-0.07622,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.442583], [0.0, 0.0, 0.933436]], 'elements': ['Na', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-181.42,-179.9855
+cc-786,InChI=1S/BrH.Na/h1H;/q;+1/p-1,786,NaBr,-0.21344,-0.07569,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.892075], [0.0, 0.0, 0.594652]], 'elements': ['Na', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-143.93,na
+cc-787,"InChI=1S/F5P/c1-6(2,3,4)5",787,PF5,-0.41451,0.00028,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.5694, 0.0], [1.35914, -0.7847, 0.0], [-1.35914, -0.7847, 0.0], [0.0, 0.0, 1.5968], [0.0, 0.0, -1.5968]], 'elements': ['P', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-1593.3,-1582.415
+cc-788,"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)",788,H3PO4,-0.30151,0.02049,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.118483], [0.0, 0.0, 1.597205], [0.0, 1.444038, -0.595757], [1.250574, -0.722019, -0.595757], [-1.250574, -0.722019, -0.595757], [0.533475, 2.07582, -0.085571], [1.530975, -1.499913, -0.085571], [-2.064451, -0.575907, -0.085571]], 'elements': ['P', 'O', 'O', 'O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-789,InChI=1S/FH/h1H,789,HF,-0.37624,0.06166,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.093377], [0.0, 0.0, -0.840393]], 'elements': ['F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-273.3,-273.2525
+cc-790,InChI=1S/H3N/h1H3,790,NH3,-0.25231,0.07861,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.119205], [0.0, 0.938797, -0.278145], [0.813022, -0.469398, -0.278145], [-0.813022, -0.469398, -0.278145]], 'elements': ['N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-45.94,-38.946
+cc-791,InChI=1S/FH.Na/h1H;/q;+1/p-1,791,NaF,-0.21439,-0.06542,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.851209], [0.0, 0.0, -1.040366]], 'elements': ['Na', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-290.453,-288.819
+cc-792,"InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-",792,C6H12,-0.23422,0.03457,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.504539, 0.938929, -0.081253], [2.00299, -0.477439, -0.135569], [0.772132, -0.92677, 0.139017], [-0.437972, -0.132426, 0.552415], [-1.60105, -0.253453, -0.451896], [-2.854979, 0.506121, -0.008786], [1.730272, 1.655068, 0.207104], [3.331301, 1.033326, 0.636168], [2.902545, 1.249747, -1.056882], [2.750567, -1.21476, -0.431468], [0.597941, -2.000106, 0.041961], [-0.187617, 0.926232, 0.688835], [-0.787794, -0.492693, 1.532834], [-1.26682, 0.116496, -1.430214], [-1.84492, -1.315496, -0.595159], [-3.664227, 0.40232, -0.740572], [-3.226116, 0.132945, 0.953933], [-2.649097, 1.577152, 0.10989]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-794,InChI=1S/K.H,794,KH,-0.1534,-0.05011,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.114259], [0.0, 0.0, -2.170926]], 'elements': ['K', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",123.01,na
+cc-795,InChI=1S/Mg.2H,795,MgH2,-0.25922,-0.03017,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.712075], [0.0, 0.0, -1.712075]], 'elements': ['Mg', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",,na
+cc-796,"InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)",796,HNO3,-0.32791,-0.07659,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.152177, 0.0], [-0.27055, -1.230706, 0.0], [1.177894, 0.459003, 0.0], [-0.98556, 0.841495, 0.0], [0.625726, -1.623577, 0.0]], 'elements': ['N', 'O', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-133.913,-124.2
+cc-797,InChI=1S/ClH/h1H/i/hD,797,DCl,-0.33147,0.01003,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.217959], [0.0, 0.0, 0.071645]], 'elements': ['H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-93.547,-93.333
+cc-798,InChI=1S/Cl2OS/c1-4(2)3,798,SOCl2,-0.32202,-0.1289,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.177008, 0.722098, 0.0], [-1.106297, 1.422063, 0.0], [0.177008, -0.674414, 1.631527], [0.177008, -0.674414, -1.631527]], 'elements': ['S', 'O', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-799,InChI=1S/Cl3P/c1-4(2)3,799,PCl3,-0.30249,-0.07493,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.727643], [0.0, 1.865727, -0.214013], [1.615767, -0.932864, -0.214013], [-1.615767, -0.932864, -0.214013], [0.0, 0.0, 1.727643]], 'elements': ['P', 'Cl', 'Cl', 'Cl', 'Tc'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-288.7,-285.5
+cc-800,InChI=1S/H2O2/c1-2/h1-2H,800,H2O2,-0.26932,0.02459,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.72788, -0.054421], [0.0, -0.72788, -0.054421], [0.825411, 0.891627, 0.435367], [-0.825411, -0.891627, 0.435367]], 'elements': ['O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-135.77,-129.74
+cc-802,InChI=1S/CHBrO/c2-1-3/h1H,802,COHBr,-0.30115,-0.06051,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.37535, -1.21721, 0.0], [-0.464335, -2.052014, 0.0], [1.462582, -1.372056, 0.0], [0.0, 0.716898, 0.0]], 'elements': ['C', 'O', 'H', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-803,InChI=1S/Br2/c1-2,803,Br2,-0.28283,-0.14044,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.160917], [0.0, 0.0, -1.160917]], 'elements': ['Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",30.91,45.705
+cc-804,InChI=1S/N2/c1-2,804,N2,-0.42687,-0.02412,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.552751], [0.0, 0.0, -0.552751]], 'elements': ['N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",0.0,0.0
+cc-805,InChI=1S/H2O/h1H2,805,H2O,-0.29119,0.0626,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.119748], [0.0, 0.761521, -0.478991], [0.0, -0.761521, -0.478991]], 'elements': ['O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-241.806,-238.902
+cc-806,InChI=1S/BrH.K/h1H;/q;+1/p-1,806,KBr,-0.19002,-0.0651,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.848901], [0.0, 0.0, 1.003689]], 'elements': ['K', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-180.08,na
+cc-807,InChI=1S/ClH.Cu/h1H;/q;+1/p-1,807,CuCl,-0.22652,-0.10923,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.742577], [0.0, 0.0, -1.266749]], 'elements': ['Cu', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",91.09,91.21
+cc-808,InChI=1S/H2/h1H/i1+1D,808,D2,-0.43396,0.10009,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.371394], [0.0, 0.0, -0.371394]], 'elements': ['H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",0.0,0.0
+cc-809,InChI=1S/F2/c1-2,809,F2,-0.39201,-0.12722,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.701726], [0.0, 0.0, -0.701726]], 'elements': ['F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",0.0,0.0
+cc-810,InChI=1S/O2/c1-2,810,O2,-0.25016,-0.17927,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.607213], [0.0, 0.0, -0.607213]], 'elements': ['O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",0.0,0.0
+cc-811,InChI=1S/Cl2/c1-2,811,Cl2,-0.31367,-0.14234,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.021348], [0.0, 0.0, -1.021348]], 'elements': ['Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",0.0,0.0
+cc-812,InChI=1S/GeH4/h1H4,812,GeH4,-0.34685,0.05281,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.888288, 0.888288, 0.888288], [-0.888288, -0.888288, 0.888288], [-0.888288, 0.888288, -0.888288], [0.888288, -0.888288, -0.888288]], 'elements': ['Ge', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",90.374,101.21
+cc-813,"InChI=1S/HNO2/c2-1-3/h(H,2,3)",813,HNO2,-0.29362,-0.08872,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.769167, -0.149405, 0.0], [0.897355, -0.587727, 0.0], [0.0, 0.521557, 0.0], [-1.118501, 0.150041, 0.0]], 'elements': ['H', 'O', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-78.936,-72.8
+cc-814,InChI=1S/HN3/c1-3-2/h1H,814,HN3,-0.27585,-0.03555,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.10216, -1.129063, 0.0], [0.0, 0.109542, 0.0], [-0.257751, 1.219292, 0.0], [1.089134, -1.398393, 0.0]], 'elements': ['N', 'N', 'N', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",294.0,300.3
+cc-815,InChI=1S/H2N2O2/c1-2(3)4/h1H2,815,NH2NO2,-0.30103,-0.05859,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.07734, -1.249456, 0.0], [0.004862, 0.143846, 0.0], [0.004862, 0.684927, 1.098813], [0.004862, 0.684927, -1.098813], [-0.326601, -1.609782, -0.85867], [-0.326601, -1.609782, 0.85867]], 'elements': ['N', 'N', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-816,"InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)",816,H2SO3,-0.29366,0.00488,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.299332, 0.345654, 0.0], [-1.038612, 0.972428, 0.0], [0.299332, -0.716037, 1.281042], [0.299332, -0.716037, -1.281042], [-0.634861, -0.926649, 1.489124], [-0.634861, -0.926649, -1.489124]], 'elements': ['S', 'O', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-818,InChI=1S/H2S/h1H2,818,H2S,-0.26153,0.01957,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.10346], [0.0, 0.976942, -0.827681], [0.0, -0.976942, -0.827681]], 'elements': ['S', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-20.6,-17.677
+cc-819,InChI=1S/H2Se/h1H2,819,H2Se,-0.24259,0.00221,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.058078], [0.0, 1.056757, -0.987332], [0.0, -1.056757, -0.987332]], 'elements': ['Se', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",29.0,na
+cc-820,"InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)",820,H2SeO4,-0.32564,-0.06715,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.130959], [0.0, 1.439415, 0.859399], [0.0, -1.439415, 0.859399], [1.356494, -0.007227, -1.00677], [-1.356494, 0.007227, -1.00677], [1.64796, -0.939071, -1.047328], [-1.64796, 0.939071, -1.047328]], 'elements': ['Se', 'O', 'O', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-821,InChI=1S/2FH.Mg/h2*1H;/q;;+2/p-2,821,MgF2,-0.34429,-0.06839,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.737104], [0.0, 0.0, -1.737104]], 'elements': ['Mg', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-735.498,-734.295
+cc-822,InChI=1S/F2O/c1-3-2,822,F2O,-0.33056,-0.08777,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.601182], [0.0, 1.109471, -0.267192], [0.0, -1.109471, -0.267192]], 'elements': ['O', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",24.518,26.754
+cc-823,InChI=1S/F2OS/c1-4(2)3,823,F2SO,-0.33658,-0.05316,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.249385, 0.364924, 0.0], [-1.059886, 0.979189, 0.0], [0.249385, -0.759572, 1.176668], [0.249385, -0.759572, -1.176668]], 'elements': ['S', 'O', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-543.92,na
+cc-824,InChI=1S/F2O2/c1-3-4-2,824,FOOF,-0.36595,-0.11947,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.570128, 1.357462, -0.486105], [0.570128, 0.275318, 0.546868], [-0.570128, -0.275318, 0.546868], [-0.570128, -1.357462, -0.486105]], 'elements': ['F', 'O', 'O', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-825,InChI=1S/2FH.Zn/h2*1H;/q;;+2/p-2,825,ZnF2,-0.34222,-0.06024,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.704373], [0.0, 0.0, -1.704373]], 'elements': ['Zn', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-827,InChI=1S/3FH.Ga/h3*1H;/q;;;+3/p-3,827,GaF3,-0.40422,-0.09798,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.736485, 0.0], [1.50384, -0.868243, 0.0], [-1.50384, -0.868243, 0.0]], 'elements': ['Ga', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-828,InChI=1S/F3N/c1-4(2)3,828,NF3,-0.35145,0.01958,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.486818], [0.0, 1.240933, -0.126212], [1.07468, -0.620467, -0.126212], [-1.07468, -0.620467, -0.126212], [0.0, 0.0, 1.486818]], 'elements': ['N', 'F', 'F', 'F', 'Tc'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-132.089,-126.366
+cc-829,InChI=1S/F3P/c1-4(2)3,829,PF3,-0.32257,-0.00403,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.507152], [0.0, 1.387302, -0.281751], [1.201439, -0.693651, -0.281751], [-1.201439, -0.693651, -0.281751], [0.0, 0.0, 1.507152]], 'elements': ['P', 'F', 'F', 'F', 'Tc'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-958.441,-952.782
+cc-830,"InChI=1S/F4Ge/c1-5(2,3)4",830,GeF4,-0.43377,-0.07461,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.987175, 0.987175, 0.987175], [-0.987175, -0.987175, 0.987175], [-0.987175, 0.987175, -0.987175], [0.987175, -0.987175, -0.987175]], 'elements': ['Ge', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-1190.2,na
+cc-831,"InChI=1S/F4S/c1-5(2,3)4",831,SF4,-0.34272,-0.07956,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.390326], [0.0, 1.668309, 0.267419], [0.0, -1.668309, 0.267419], [1.23768, 0.0, -0.614375], [-1.23768, 0.0, -0.614375]], 'elements': ['S', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-760.0,-753.0
+cc-832,"InChI=1S/F4Si/c1-5(2,3)4",832,SiF4,-0.43793,0.00664,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.911683, 0.911683, 0.911683], [-0.911683, -0.911683, 0.911683], [-0.911683, 0.911683, -0.911683], [0.911683, -0.911683, -0.911683]], 'elements': ['Si', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-1615.0,-1609.489
+cc-833,InChI=1S/4FH.Ti/h4*1H;/q;;;;+4/p-4,833,TiF4,-0.42515,-0.10623,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.003259, 1.003259, 1.003259], [-1.003259, -1.003259, 1.003259], [-1.003259, 1.003259, -1.003259], [1.003259, -1.003259, -1.003259]], 'elements': ['Ti', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-834,"InChI=1S/F6Se/c1-7(2,3,4,5)6",834,SeF6,-0.43195,-0.143,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.714768], [0.0, 1.714768, 0.0], [1.714768, 0.0, 0.0], [0.0, -1.714768, 0.0], [-1.714768, 0.0, 0.0], [0.0, 0.0, -1.714768]], 'elements': ['Se', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-835,InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3,835,AlF3,-0.39667,-0.06012,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.63901, 0.0], [1.419424, -0.819505, 0.0], [-1.419424, -0.819505, 0.0]], 'elements': ['Al', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-1209.32,-1205.6
+cc-836,InChI=1S/Al.3H,836,AlH3,-0.30703,-0.07111,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.589, 0.0], [1.376114, -0.7945, 0.0], [-1.376114, -0.7945, 0.0]], 'elements': ['Al', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",128.894,135.726
+cc-837,1S/AsCl3/c2-1(3)4,837,AsCl3,-0.31157,-0.08438,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.642783], [0.0, 1.940394, -0.415918], [1.68043, -0.970197, -0.415918], [-1.68043, -0.970197, -0.415918]], 'elements': ['As', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-838,InChI=1S/AsF3/c2-1(3)4,838,AsF3,-0.3377,-0.02821,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.398137], [0.0, 1.482869, -0.486611], [1.284202, -0.741435, -0.486611], [-1.284202, -0.741435, -0.486611]], 'elements': ['As', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-839,"InChI=1S/AsF5/c2-1(3,4,5)6",839,AsF5,-0.41821,-0.09305,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.693855, 0.0], [1.466921, -0.846927, 0.0], [-1.466921, -0.846927, 0.0], [0.0, 0.0, 1.717652], [0.0, 0.0, -1.717652]], 'elements': ['As', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-840,InChI=1S/AsH3/h1H3,840,AsH3,-0.27939,0.02273,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.073131], [0.0, 1.26871, -0.804439], [1.098735, -0.634355, -0.804439], [-1.098735, -0.634355, -0.804439]], 'elements': ['As', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",66.3582,73.9313
+cc-841,InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2,841,MgCl2,-0.31632,-0.07871,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.193287], [0.0, 0.0, -2.193287]], 'elements': ['Mg', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-399.17,-398.889
+cc-842,InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2,842,BeCl2,-0.33778,-0.00569,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.802639], [0.0, 0.0, -1.802639]], 'elements': ['Be', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-361.539,-362.489
+cc-843,InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2,843,BeF2,-0.39764,-0.00158,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.379829], [0.0, 0.0, -1.379829]], 'elements': ['Be', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-796.588,-796.693
+cc-844,InChI=1S/Be.2H,844,BeH2,-0.31306,-0.02508,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.33], [0.0, 0.0, -1.33]], 'elements': ['Be', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",125.52,127.224
+cc-845,InChI=1S/BrF3/c2-1(3)4,845,BrF3,-0.31617,-0.14737,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.291215], [0.0, 0.0, -1.475286], [0.0, 1.835547, 0.171392], [0.0, -1.835547, 0.171392]], 'elements': ['Br', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-255.6,-244.813
+cc-846,InChI=1S/H2O/h1H2/i/hD2,846,D2O,-0.29119,0.06261,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.119744], [0.0, 0.761521, -0.478976], [0.0, -0.761521, -0.478976]], 'elements': ['O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-249.21,-246.261
+cc-847,"InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4)",847,HSO3F,-0.3515,-0.01499,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.229095, -0.825942, 0.291397], [-2.005541, -0.239263, 0.201965], [0.084199, -0.001958, -0.148398], [0.440755, 0.641738, 1.274595], [-0.298057, 1.095512, -1.006393], [1.113597, -0.957702, -0.447374]], 'elements': ['O', 'H', 'S', 'F', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-753.12,na
+cc-848,InChI=1S/FH.K/h1H;/q;+1/p-1,848,KF,-0.18195,-0.05215,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.698832], [0.0, 0.0, -1.475312]], 'elements': ['K', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-326.77,na
+cc-849,InChI=1S/FH.Li/h1H;/q;+1/p-1,849,LiF,-0.26401,-0.04924,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.387848], [0.0, 0.0, -1.163544]], 'elements': ['F', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-340.787,-340.5655
+cc-850,InChI=1S/FNO/c1-2-3,850,FNO,-0.3363,-0.12473,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.961048, -0.579307, 0.0], [0.0, 0.555791, 0.0], [1.081179, 0.165404, 0.0]], 'elements': ['F', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-65.0,-62.633
+cc-851,InChI=1S/FNO3/c1-5-2(3)4,851,FNO3,-0.35356,-0.09926,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.62073, 0.0], [-0.700297, -0.714474, 0.0], [1.19029, 0.603868, 0.0], [-0.834184, 1.480473, 0.0], [0.305947, -1.700449, 0.0]], 'elements': ['N', 'O', 'O', 'O', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",15.0,22.325
+cc-852,"InChI=1S/BrF5/c2-1(3,4,5)6",852,BrF5,-0.36853,-0.14829,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.268712], [0.0, 0.0, -1.480997], [0.0, 1.79747, 0.109002], [-1.79747, 0.0, 0.109002], [0.0, -1.79747, 0.109002], [1.79747, 0.0, 0.109002]], 'elements': ['Br', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-428.8,-413.651
+cc-853,InChI=1S/Br3P/c1-4(2)3,853,PBr3,-0.28051,-0.08856,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.877042], [0.0, 2.017601, -0.125292], [1.747293, -1.0088, -0.125292], [-1.747293, -1.0088, -0.125292]], 'elements': ['P', 'Br', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-146.02,na
+cc-854,"InChI=1S/Br4Si/c1-5(2,3)4",854,SiBr4,-0.30365,-0.06636,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.272054, 1.272054, 1.272054], [-1.272054, -1.272054, 1.272054], [-1.272054, 1.272054, -1.272054], [1.272054, -1.272054, -1.272054]], 'elements': ['Si', 'Br', 'Br', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-415.47,na
+cc-855,InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2,855,CaF2,-0.2725,-0.06773,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.048583], [0.0, 0.0, -2.048583]], 'elements': ['Ca', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-790.829,-789.079
+cc-856,InChI=1S/Ca.2H,856,CaH2,-0.21198,-0.04326,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.109367], [0.0, 0.0, -2.109367]], 'elements': ['Ca', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-858,InChI=1S/ClF/c1-2,858,ClF,-0.32854,-0.12148,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.088182], [0.0, 0.0, 0.576096]], 'elements': ['F', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-50.292,-50.197
+cc-859,InChI=1S/ClF3/c2-1(3)4,859,ClF3,-0.33455,-0.15057,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.372703], [0.0, 0.0, -1.277772], [0.0, 1.72676, 0.286889], [0.0, -1.72676, 0.286889]], 'elements': ['Cl', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-164.6,-160.5
+cc-861,InChI=1S/ClHO/c1-2/h2H,861,HOCl,-0.28397,-0.08072,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.036642, 1.12182, 0.0], [-0.916055, 1.331894, 0.0], [0.036642, -0.606262, 0.0]], 'elements': ['O', 'H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-74.5,-71.5
+cc-862,"InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)",862,HClO3,-0.32034,-0.09289,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.169948, 0.000372, -0.343035], [-1.547026, -0.010253, 0.040776], [0.681784, 1.248491, 0.279293], [0.699576, -1.239206, 0.280976], [-1.563793, 0.001423, 1.023233]], 'elements': ['Cl', 'O', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-864,InChI=1S/Cl2O/c1-3-2,864,Cl2O,-0.29143,-0.141,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.779879], [0.0, 1.441329, -0.183501], [0.0, -1.441329, -0.183501]], 'elements': ['O', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",81.0,82.8
+cc-865,InChI=1S/Cl2OSe/c1-4(2)3,865,SeOCl2,-0.31865,-0.1264,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.155335, 0.591119, 0.0], [-1.320345, 1.249073, 0.0], [0.155335, -0.885019, 1.700185], [0.155335, -0.885019, -1.700185]], 'elements': ['Se', 'O', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-866,"InChI=1S/Cl2O2S/c1-5(2,3)4",866,SO2Cl2,-0.35284,-0.15137,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.519682], [0.0, 1.275873, 1.203679], [0.0, -1.275873, 1.203679], [1.60204, 0.0, -0.810994], [-1.60204, 0.0, -0.810994]], 'elements': ['S', 'O', 'O', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-354.8,-348.56
+cc-867,"InChI=1S/H3NO/c1-2/h2H,1H2",867,NH2OH,-0.25441,0.08143,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.011491, 0.708613, 0.0], [0.011491, -0.738552, 0.0], [0.960698, -0.936651, 0.0], [-0.566528, 0.942389, 0.810482], [-0.566528, 0.942389, -0.810482]], 'elements': ['N', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-50.0,-39.859
+cc-868,InChI=1S/H3P/h1H3,868,PH3,-0.2757,0.03203,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.128777], [0.0, 1.196547, -0.643885], [1.03624, -0.598274, -0.643885], [-1.03624, -0.598274, -0.643885]], 'elements': ['P', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",5.4,13.4
+cc-869,InChI=1S/H4Si/h1H4,869,SiH4,-0.35301,0.0512,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.857943, 0.857943, 0.857943], [-0.857943, -0.857943, 0.857943], [-0.857943, 0.857943, -0.857943], [0.857943, -0.857943, -0.857943]], 'elements': ['Si', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",34.7,43.92
+cc-870,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-3H,4H2",870,C5H5NO,-0.23718,-0.09048,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.206657, -1.199676, -1e-06], [0.246928, -1.25608, 2e-06], [1.063326, 0.037543, -2e-05], [0.291371, 1.292448, 1e-06], [-1.056076, 1.242369, 2e-06], [-1.761594, -0.04581, -4e-06], [2.285482, 0.016274, 1.1e-05], [0.55808, -1.85485, -0.868232], [0.851821, 2.223371, 8e-06], [-1.655356, 2.150395, 1e-05], [-2.853613, -0.019375, -1e-06], [0.558078, -1.854823, 0.868255]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-871,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-2,4H,3H2",871,C5H5NO,-0.23858,-0.07805,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.279507, -1.037903, 0.0], [-1.237091, 0.238799, 0.0], [0.0, 1.090236, 0.0], [1.269618, 0.351778, 0.0], [1.251151, -0.991299, 0.0], [-0.026141, -1.771194, 0.0], [-0.084978, 2.311892, 0.0], [-2.178284, 0.794347, 0.0], [2.188458, 0.931477, 0.0], [2.177591, -1.564428, 0.0], [-0.048308, -2.450568, 0.867362], [-0.048308, -2.450568, -0.867362]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-872,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1,3-4H,2H2",872,C5H5NO,-0.24288,-0.09466,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.320062, -1.024179, 0.0], [1.259365, 0.261248, 0.0], [0.0, 1.061288, 0.0], [-1.298901, 0.265202, 0.0], [-1.106266, -1.2206, 0.0], [0.121105, -1.764424, 0.0], [0.028395, 2.281062, 0.0], [2.187606, 0.835567, 0.0], [-1.893168, 0.583388, 0.870306], [-1.987781, -1.857307, 0.0], [0.267101, -2.840559, 0.0], [-1.893168, 0.583388, -0.870306]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-873,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1,3-4H,2H2",873,C5H5NO,-0.24742,-0.06826,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.261892, 0.400114, 0.0], [0.0, 1.083894, 0.0], [1.24901, 0.287002, 0.0], [1.228731, -1.052009, 0.0], [-0.068278, -1.793679, 0.0], [-1.262813, -0.878952, 0.0], [0.018533, 2.300106, 0.0], [2.172527, 0.857824, 0.0], [2.15062, -1.630147, 0.0], [-0.138535, -2.467734, 0.869768], [-2.241, -1.371388, 0.0], [-0.138535, -2.467734, -0.869768]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-874,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-2,4H,3H2",874,C5H5NO,-0.24616,-0.08497,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.366563, -1.280915, 0.149464], [1.047777, -0.042755, 0.015041], [0.258884, 1.258581, 0.188474], [-1.211179, 1.130317, -0.064867], [-1.767941, -0.088527, -0.148022], [-0.921111, -1.266235, 0.042908], [2.239647, -0.023098, -0.209321], [0.72159, 2.021507, -0.448017], [-1.806761, 2.036645, -0.151673], [-2.83189, -0.232354, -0.309899], [-1.422789, -2.235215, 0.115209], [0.418151, 1.61232, 1.221496]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-875,"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1,3-4H,2H2",875,C5H5NO,-0.25068,-0.08542,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.094145, -1.845661, 0.0], [-1.045603, -1.255586, 0.0], [-1.270011, 0.229672, 0.0], [0.0, 1.081177, 0.0], [1.254362, 0.322097, 0.0], [1.242363, -1.02974, 0.0], [-0.050115, 2.302392, 0.0], [-1.933338, -1.893462, 0.0], [-1.884074, 0.508126, 0.869555], [2.183392, 0.883799, 0.0], [2.173334, -1.59182, 0.0], [-1.884074, 0.508126, -0.869555]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-877,"InChI=1S/C3H4O/c1-2-3-4/h3-4H,1H2",877,C3H4O,-0.22385,-0.00339,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.659699, -0.486198, 0.0], [0.0, 0.647086, 0.0], [-0.655573, 1.780197, 0.0], [0.120565, -1.751911, 0.0], [1.745212, -0.528385, 0.0], [-0.943699, 2.282611, 0.924498], [-0.943699, 2.282611, -0.924498], [-0.847094, -1.66806, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-878,"InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h3,5H,1-2H2",878,C4H6OS,-0.18471,0.01962,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.564856, -0.54914, -0.07868], [0.113396, -1.124932, 0.0769], [1.033801, -0.155177, 0.016581], [0.490669, 1.240711, -0.197282], [-0.988492, 1.190337, 0.218962], [2.382568, -0.394122, 0.008777], [0.315964, -2.18464, 0.164286], [1.033163, 1.994425, 0.391476], [-1.618313, 1.879707, -0.346242], [0.600447, 1.520029, -1.256825], [-1.095702, 1.403959, 1.28674], [2.845353, 0.420098, 0.258265]], 'elements': ['S', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-879,"InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1,5H,2-3H2",879,C4H6OS,-0.21408,0.02356,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.559727, -0.517482, -0.000188], [-0.157751, -1.184952, 0.000267], [-1.056504, 0.020225, 1.3e-05], [-0.485023, 1.229478, 5.7e-05], [1.014963, 1.25986, 0.000139], [-2.385641, -0.284742, -2e-06], [-0.333966, -1.805859, -0.885272], [-1.050048, 2.159271, 8.8e-05], [1.425162, 1.760678, 0.885506], [-0.333798, -1.805317, 0.886232], [1.42535, 1.760901, -0.885007], [-2.897316, 0.540306, -0.001391]], 'elements': ['S', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-880,"InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h2,5H,1,3H2",880,C4H6OS,-0.19653,0.02027,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0598, -1.275319, -0.109764], [-0.857913, 0.250086, 0.018739], [-0.120035, 1.369747, 0.022443], [1.357876, 1.127738, -0.164769], [1.614171, -0.336223, 0.252872], [-2.204076, 0.090839, 0.078509], [-0.548554, 2.36669, 0.078213], [1.977557, 1.801014, 0.440472], [1.8057, -0.407631, 1.32769], [1.652382, 1.282959, -1.215011], [2.442858, -0.799163, -0.287069], [-2.618741, 0.96644, 0.008141]], 'elements': ['S', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-881,"InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1,3-5H,2H2/t4-/m1/s1",881,C4H6OS,-0.20928,0.01453,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.422486, -1.265888, 0.211126], [0.948752, -0.003986, 0.410587], [0.247533, 1.361494, 0.491599], [-1.070722, 1.247423, -0.231911], [-1.507881, -0.001819, -0.407964], [1.812044, 0.024953, -0.701485], [1.485308, -0.262833, 1.331325], [0.914409, 2.115138, 0.057559], [-1.628283, 2.123861, -0.547712], [-2.440545, -0.3015, -0.872568], [0.081205, 1.635248, 1.543936], [2.145227, -0.873997, -0.852547]], 'elements': ['S', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-882,InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H/b2-1-,882,C3H4O2,-0.25369,-0.0597,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.102686, 0.0], [1.235139, 0.365033, 0.0], [-1.186853, 0.42376, 0.0], [1.2964, -0.877209, 0.0], [-1.29276, -0.893404, 0.0], [-0.350912, -1.244675, 0.0], [0.007263, 2.186052, 0.0], [2.175882, 0.94518, 0.0], [-2.151068, 0.929469, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-883,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2",883,C3H4N2,-0.27278,-0.05304,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.201902, 0.359042, 0.0], [0.0, 1.13472, 0.0], [1.12026, 0.506043, 0.0], [0.734103, -0.901586, 0.0], [-0.768053, -0.855327, 0.0], [-0.074551, 2.2182, 0.0], [1.144139, -1.414707, 0.881188], [1.144139, -1.414707, -0.881188], [-1.438533, -1.711223, 0.0]], 'elements': ['N', 'C', 'N', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-884,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2",884,C3H4N2,-0.20254,-0.05154,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.202486], [0.0, 0.996903, 0.281126], [0.0, -0.996903, 0.281126], [0.0, 0.727899, -0.946823], [0.0, -0.727899, -0.946823], [-0.893682, 0.0, 1.839109], [0.893682, 0.0, 1.839109], [0.0, 1.475342, -1.733511], [0.0, -1.475342, -1.733511]], 'elements': ['C', 'N', 'N', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-885,InChI=1S/H3P/h1H3/p+1,885,PH4+,-0.69932,-0.22036,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.80821, 0.80821, 0.80821], [-0.80821, -0.80821, 0.80821], [-0.80821, 0.80821, -0.80821], [0.80821, -0.80821, -0.80821]], 'elements': ['P', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-886,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2",886,C2O4--,0.21185,0.47063,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.786197], [0.0, 0.0, -0.786197], [0.0, 1.133495, 1.366444], [0.0, -1.133495, 1.366444], [1.133495, 0.0, -1.366444], [-1.133495, 0.0, -1.366444]], 'elements': ['C', 'C', 'O', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-888,InChI=1S/HHe/h1H/q+1,888,HeH+,-1.36976,-0.43633,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.262626], [0.0, 0.0, -0.525252]], 'elements': ['He', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-889,InChI=1S/C3H3/c1-2-3-1/h1-3H/q+1,889,C3H3+,-0.63997,-0.29244,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.788713, 0.0], [0.683045, -0.394356, 0.0], [-0.683045, -0.394356, 0.0], [0.0, 1.873309, 0.0], [1.622333, -0.936655, 0.0], [-1.622333, -0.936655, 0.0]], 'elements': ['C', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",1080.0,na
+cc-890,InChI=1S/CH3.Cu/h1H3;,890,CuCH3,-0.19787,-0.0614,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.456918], [0.0, 0.0, -1.341937], [0.0, 1.026383, -1.732999], [0.888874, -0.513192, -1.732999], [-0.888874, -0.513192, -1.732999]], 'elements': ['Cu', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-891,InChI=1S/HNS/c1-2/h1H,891,HNS,-0.22531,-0.13757,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.040791, 1.041373, 0.0], [0.040791, -0.541711, 0.0], [-0.938187, 1.377756, 0.0]], 'elements': ['N', 'S', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-892,InChI=1S/CH2N/c1-2/h1H2/q+1,892,H2CN+,-0.71089,-0.50483,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.487235], [0.0, 0.0, 0.719754], [0.0, 0.965847, -1.057435], [0.0, -0.965847, -1.057435]], 'elements': ['C', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-893,InChI=1S/CH2N/c1-2/h2H2/q+1,893,CNH2+,-0.64805,-0.4234,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.823486], [0.0, 0.0, 0.427754], [0.0, 0.885795, 0.97332], [0.0, -0.885795, 0.97332]], 'elements': ['C', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-894,InChI=1S/BrClO/c1-3-2,894,BrOCl,-0.28085,-0.14432,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.012635, 0.0], [-0.838051, -0.671777, 0.0], [1.725399, 0.906537, 0.0]], 'elements': ['O', 'Br', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-895,InChI=1S/B2H4/c1-3-2-4-1/h1-2H,895,HBHHBH,-0.2552,0.02612,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.730757, -0.117833], [0.0, -0.730757, -0.117833], [0.902224, 0.0, 0.580092], [-0.902224, 0.0, 0.580092], [0.0, 1.900006, 0.009072], [0.0, -1.900006, 0.009072]], 'elements': ['B', 'B', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-896,InChI=1S/H2O2/c1-2/h1-2H/p+1,896,H3O2+,-0.62313,-0.33248,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.00267, 0.78784, 0.0], [0.00267, -0.675041, 0.0], [0.977955, 0.954544, 0.0], [-0.51034, -0.928471, 0.812862], [-0.51034, -0.928471, -0.812862]], 'elements': ['O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-897,InChI=1S/CH3O3/c2-1(3)4/h2-4H/q+1,897,H3CO3+,-0.62308,-0.25544,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.285628, 0.0], [-1.113387, -0.642814, 0.0], [1.113387, -0.642814, 0.0], [-0.900056, 1.679087, 0.0], [-1.004104, -1.619015, 0.0], [1.90416, -0.060072, 0.0]], 'elements': ['C', 'O', 'O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-898,"InChI=1S/CH4O/c1-2/h2H,1H3/p+1",898,CH3OH2+,-0.62635,-0.23556,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.038693, 0.796382, 0.0], [0.038693, -0.724319, 0.0], [-0.994585, 1.141157, 0.0], [0.585469, 1.066498, 0.90089], [0.585469, 1.066498, -0.90089], [-0.359027, -1.128946, -0.802791], [-0.359027, -1.128946, 0.802791]], 'elements': ['C', 'O', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-899,InChI=1S/C2H7/c1-3-2/h1-2H3/q+1,899,C2H7+,-0.65895,-0.30187,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.670018], [0.0, 1.036368, -0.014017], [0.0, -1.036368, -0.014017], [0.458412, 1.565622, 0.82967], [-0.458412, -1.565622, 0.82967], [0.63051, 1.036022, -0.897968], [-0.63051, -1.036022, -0.897968], [-1.04882, 1.270282, -0.182611], [1.04882, -1.270282, -0.182611]], 'elements': ['H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-901,InChI=1S/C3H4O2/c4-2-1-3-5/h2-5H/t1-/m0/s1,901,HOCHCCHOH,-0.23355,0.01511,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.331208], [0.0, 1.312264, 0.358672], [0.0, -1.312264, 0.358672], [0.776231, 2.149652, -0.400424], [-0.776231, -2.149652, -0.400424], [-0.645242, 1.898134, 1.01063], [0.645242, -1.898134, 1.01063], [1.355452, 1.597415, -0.952894], [-1.355452, -1.597415, -0.952894]], 'elements': ['C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-902,"InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2",902,Na2CO3,-0.16894,-0.04541,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.562469], [0.0, 0.0, 0.798412], [0.0, 1.129968, -1.162565], [0.0, -1.129968, -1.162565], [0.0, 2.145076, 0.708571], [0.0, -2.145076, 0.708571]], 'elements': ['C', 'O', 'O', 'O', 'Na', 'Na'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-903,"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)/p+1",903,H2CONH2+,-0.57462,-0.26648,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.43311, 0.0], [-1.202363, -0.030556, 0.0], [1.103341, -0.258794, 0.0], [0.054838, 1.519346, 0.0], [1.133497, -1.277302, 0.0], [2.000937, 0.221405, 0.0], [-1.293751, -1.006108, 0.0]], 'elements': ['C', 'O', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-907,InChI=1S/CH2N2/c2-1-3/h2H2/p+1,907,NCNH3+,-0.58711,-0.2395,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.31032], [0.0, 0.0, 1.467538], [0.0, 0.0, -1.101825], [0.0, 0.968488, -1.473969], [0.838735, -0.484244, -1.473969], [-0.838735, -0.484244, -1.473969]], 'elements': ['C', 'N', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-908,InChI=1S/CH2N2/c2-1-3/h2-3H/p+1,908,HNCNH2+,-0.55439,-0.26532,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.107602, 0.0], [-0.389573, 1.208235, 0.0], [0.29473, -1.142811, 0.0], [-0.167413, 2.197883, 0.0], [0.415655, -1.65073, 0.876489], [0.415655, -1.65073, -0.876489]], 'elements': ['C', 'N', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-909,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/p+1",909,CH5N2O+,-0.49969,-0.19445,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.272437, 0.0], [0.789756, 1.159941, 0.0], [0.619734, -1.207706, 0.0], [-1.331362, 0.230367, 0.0], [1.639639, -1.071222, 0.0], [0.367728, -1.751692, 0.836173], [-1.825746, 1.117388, 0.0], [-1.886002, -0.61555, 0.0], [0.367728, -1.751692, -0.836173]], 'elements': ['C', 'O', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-910,"InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p+1",910,NH3COOH+,-0.53965,-0.22564,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.254136, 0.0], [0.721635, 1.190524, 0.0], [0.597832, -1.175737, 0.0], [-1.302127, 0.091279, 0.0], [1.624141, -1.099212, 0.0], [0.2958, -1.705386, 0.831218], [-1.756628, 0.960903, 0.0], [0.2958, -1.705386, -0.831218]], 'elements': ['C', 'O', 'N', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-911,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1",911,C3H7NH3+,-0.50324,-0.1712,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.555073, -1.255554, 0.0], [0.089589, -0.796642, 0.0], [0.0, 0.724619, 0.0], [-1.461907, 1.184591, 0.0], [1.600988, -2.347483, 0.0], [2.086529, -0.898376, 0.888182], [2.086529, -0.898376, -0.888182], [-0.423458, -1.196984, 0.884761], [-0.423458, -1.196984, -0.884761], [0.452415, 1.170247, 0.88933], [0.452415, 1.170247, -0.88933], [-1.959931, 0.831095, -0.826755], [-1.959931, 0.831095, 0.826755], [-1.546715, 2.20884, 0.0]], 'elements': ['C', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-912,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H/p+1,912,C4H6N+,-0.44909,-0.23872,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.150228], [0.0, 1.182833, 0.247626], [0.0, -1.182833, 0.247626], [0.0, 0.73452, -1.012385], [0.0, -0.73452, -1.012385], [0.826769, 0.0, 1.767785], [-0.826769, 0.0, 1.767785], [0.0, 2.167543, 0.692316], [0.0, -2.167543, 0.692316], [0.0, 1.358125, -1.897343], [0.0, -1.358125, -1.897343]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-913,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2/p+1",913,CH2ClCH2OH2+,-0.46633,-0.23598,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.731841, -0.659889, 0.0], [0.0, 0.665234, 0.0], [-1.735041, 0.217734, 0.0], [2.282159, -0.461432, 0.0], [0.580646, -1.257773, 0.89777], [0.580646, -1.257773, -0.89777], [0.204782, 1.256766, 0.895685], [0.204782, 1.256766, -0.895685], [2.63826, -0.020035, 0.802102], [2.63826, -0.020035, -0.802102]], 'elements': ['C', 'C', 'Cl', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-914,InChI=1S/F3HN/c1-4(2)3/h4H/q+1,914,NF3H+,-0.7365,-0.28707,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.321258], [0.0, 0.0, 1.36641], [0.0, 1.249435, -0.133897], [1.082043, -0.624718, -0.133897], [-1.082043, -0.624718, -0.133897]], 'elements': ['N', 'H', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-915,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1",915,C2H6N+,-0.59207,-0.17185,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.824616], [0.0, 0.738864, -0.484695], [0.0, -0.738864, -0.484695], [0.85256, 0.0, 1.385859], [-0.85256, 0.0, 1.385859], [0.921241, 1.277135, -0.681923], [-0.921241, 1.277135, -0.681923], [-0.921241, -1.277135, -0.681923], [0.921241, -1.277135, -0.681923]], 'elements': ['N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-916,InChI=1S/F2H/c1-2/h1H/q+1,916,F2H+,-0.7915,-0.56131,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.051487, 0.769332, 0.0], [0.051487, -0.669278, 0.0], [-0.926766, -0.900485, 0.0]], 'elements': ['F', 'F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-917,InChI=1S/FNO2/c1-2(3)4,917,FNO2,-0.35873,-0.10139,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.182194], [0.0, 0.0, 1.275467], [0.0, 1.098045, -0.63774], [0.0, -1.098045, -0.63774]], 'elements': ['N', 'F', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-108.78,na
+cc-918,InChI=1S/N2O/c1-2-3,918,N2O,-0.34224,-0.01916,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.207048], [0.0, 0.0, -0.072717], [0.0, 0.0, 1.119794]], 'elements': ['N', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",81.6,85.029
+cc-919,InChI=1S/Cl2S2/c1-3-4-2,919,S2Cl2,-0.28985,-0.12256,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.624548, 0.769069, 0.746687], [-0.624548, -0.769069, 0.746687], [0.0, 2.187514, -0.702765], [0.0, -2.187514, -0.702765]], 'elements': ['S', 'S', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-16.74,-15.2
+cc-920,InChI=1S/Cl3HSi/c1-4(2)3/h4H,920,SiHCl3,-0.3353,-0.02534,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.49996], [0.0, 0.0, 1.969938], [0.0, 1.940471, -0.17587], [1.680497, -0.970236, -0.17587], [-1.680497, -0.970236, -0.17587]], 'elements': ['Si', 'H', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-496.22,-491.15
+cc-921,InChI=1S/Cl3N/c1-4(2)3,921,NCl3,-0.29598,-0.13952,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.568674], [0.0, 1.678532, -0.078053], [1.453651, -0.839266, -0.078053], [-1.453651, -0.839266, -0.078053]], 'elements': ['N', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-922,"InChI=1S/Cl3OP/c1-5(2,3)4",922,Cl3PO,-0.33984,-0.10509,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.430816], [0.0, 0.0, 1.90288], [0.0, 1.849799, -0.425202], [1.601973, -0.9249, -0.425202], [-1.601973, -0.9249, -0.425202]], 'elements': ['P', 'O', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-559.8,-554.2
+cc-923,"InChI=1S/Cl4Si/c1-5(2,3)4",923,SiCl4,-0.34316,-0.05088,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.182148, 1.182148, 1.182148], [-1.182148, -1.182148, 1.182148], [-1.182148, 1.182148, -1.182148], [1.182148, -1.182148, -1.182148]], 'elements': ['Si', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-662.2,-660.076
+cc-924,"InChI=1S/Cl5P/c1-6(2,3,4)5",924,PCl5,-0.31427,-0.16287,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 2.070097, 0.0], [1.792757, -1.035048, 0.0], [-1.792757, -1.035048, 0.0], [0.0, 0.0, 2.17699], [0.0, 0.0, -2.17699]], 'elements': ['P', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-360.18,-354.72
+cc-925,InChI=1S/O3/c1-3-2,925,O3,-0.33518,-0.18463,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.434616], [0.0, 1.083259, -0.217308], [0.0, -1.083259, -0.217308]], 'elements': ['O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",141.8,144.454
+cc-926,InChI=1S/BrH/h1H,926,HBr,-0.30115,-0.00655,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.3982], [0.0, 0.0, 0.039949]], 'elements': ['H', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-36.29,-28.444
+cc-927,"InChI=1S/Cl4Ge/c1-5(2,3)4",927,GeCl4,-0.34261,-0.10822,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [1.236947, 1.236947, 1.236947], [-1.236947, -1.236947, 1.236947], [-1.236947, 1.236947, -1.236947], [1.236947, -1.236947, -1.236947]], 'elements': ['Ge', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-928,InChI=1S/BN/c1-2,928,BN,-0.301,-0.22919,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.772986], [0.0, 0.0, 0.552133]], 'elements': ['B', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",564.128,560.724
+cc-929,InChI=1S/BH3O3/c2-1(3)4/h2-4H,929,H3BO3,-0.31189,0.06033,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.371958, 0.0], [-1.18815, -0.685979, 0.0], [1.18815, -0.685979, 0.0], [-0.903506, 1.717782, 0.0], [-1.03589, -1.64135, 0.0], [1.939396, -0.076432, 0.0]], 'elements': ['B', 'O', 'O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-992.28,na
+cc-930,InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2,930,CaCl2,-0.28592,-0.09272,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.540119], [0.0, 0.0, -2.540119]], 'elements': ['Ca', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-485.243,-485.183
+cc-931,InChI=1S/ClO2/c2-1-3/q-1,931,OClO-,0.05188,0.23603,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.397304], [0.0, 1.402255, -0.422136], [0.0, -1.402255, -0.422136]], 'elements': ['Cl', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-932,InChI=1S/ClO2/c2-1-3/q+1,932,OClO+,-0.6881,-0.51483,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.346788], [0.0, 1.263827, -0.368463], [0.0, -1.263827, -0.368463]], 'elements': ['Cl', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-933,InChI=1S/Cl2Ge/c1-3-2,933,GeCl2,-0.29334,-0.12576,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.729662], [0.0, 1.708475, -0.686741], [0.0, -1.708475, -0.686741]], 'elements': ['Ge', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-934,InChI=1S/OSi/c1-2,934,SiO,-0.30903,-0.06963,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.55416], [0.0, 0.0, -0.96978]], 'elements': ['Si', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-100.42,-101.578
+cc-935,InChI=1S/N2O5/c3-1(4)7-2(5)6,935,N2O5,-0.34835,-0.11751,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.825319], [0.0, 1.265453, 0.011207], [0.0, -1.265453, 0.011207], [0.52408, 2.14692, 0.626348], [-0.52408, -2.14692, 0.626348], [-0.552818, 1.222325, -1.048814], [0.552818, -1.222325, -1.048814]], 'elements': ['O', 'N', 'N', 'O', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",11.3,na
+cc-937,InChI=1S/NO/c1-2/q-1,937,NO-,0.20063,0.26265,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.68053], [0.0, 0.0, 0.595463]], 'elements': ['N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-938,InChI=1S/NO/c1-2/q+1,938,NO+,-0.92099,-0.5027,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.572265], [0.0, 0.0, 0.500732]], 'elements': ['N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-939,"InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1",939,NO2-,0.05623,0.24242,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.470686], [0.0, 1.076464, -0.205925], [0.0, -1.076464, -0.205925]], 'elements': ['N', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-940,InChI=1S/NO2/c2-1-3/q+1,940,NO2+,-0.7665,-0.42296,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.129093], [0.0, 0.0, -1.129093]], 'elements': ['N', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-941,InChI=1S/BBr3/c2-1(3)4,941,BBr3,-0.28751,-0.07442,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.903016, 0.0], [1.64806, -0.951508, 0.0], [-1.64806, -0.951508, 0.0]], 'elements': ['B', 'Br', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-204.18,na
+cc-942,InChI=1S/BCl3/c2-1(3)4,942,BCl3,-0.32287,-0.06872,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.752742, 0.0], [1.517919, -0.876371, 0.0], [-1.517919, -0.876371, 0.0]], 'elements': ['B', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-403.0,-402.0
+cc-943,InChI=1S/BCl2H/c2-1-3/h1H,943,BHCl2,-0.32912,-0.06727,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.702149], [0.0, 0.0, 1.887193], [0.0, 1.523906, -0.158763], [0.0, -1.523906, -0.158763]], 'elements': ['B', 'H', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-251.892,-249.0
+cc-944,InChI=1S/CH4N/c1-2/h1-2H2/q+1,944,CH2NH2+,-0.65321,-0.31941,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.67741], [0.0, 0.0, 0.601693], [0.0, 0.9448, -1.216452], [0.0, -0.9448, -1.216452], [0.0, 0.867699, 1.142754], [0.0, -0.867699, 1.142754]], 'elements': ['C', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-945,InChI=1S/S8/c1-2-4-6-8-7-5-3-1,945,S8,-0.27452,-0.10517,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 2.420214, 0.494616], [2.420214, 0.0, 0.494616], [0.0, -2.420214, 0.494616], [-2.420214, 0.0, 0.494616], [-1.71135, 1.71135, -0.494616], [-1.71135, -1.71135, -0.494616], [1.71135, -1.71135, -0.494616], [1.71135, 1.71135, -0.494616]], 'elements': ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",100.42,104.39
+cc-946,InChI=1S/Cl2S/c1-3-2,946,SCl2,-0.26255,-0.11656,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.858467], [0.0, 1.634091, -0.403984], [0.0, -1.634091, -0.403984]], 'elements': ['S', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-17.57,na
+cc-947,"InChI=1S/F5S/c1-6(2,3,4)5/q+1",947,SF5+,-0.70866,-0.37456,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.563942], [0.0, 1.541566, 0.0], [1.335035, -0.770783, 0.0], [-1.335035, -0.770783, 0.0], [0.0, 0.0, -1.563942]], 'elements': ['S', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-948,InChI=1S/ClH2N/c1-2/h2H2,948,NH2Cl,-0.26397,-0.03587,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.044235, 1.147049, 0.0], [-0.044235, -0.634914, 0.0], [0.530815, 1.382097, 0.812796], [0.530815, 1.382097, -0.812796]], 'elements': ['N', 'Cl', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-949,InChI=1S/C3O/c1-2-3-4,949,C3O,-0.30653,-0.10724,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -2.040016], [0.0, 0.0, -0.761837], [0.0, 0.0, 0.537531], [0.0, 0.0, 1.698241]], 'elements': ['C', 'C', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-950,InChI=1S/FSi/c1-2/q+1,950,SiF+,-0.64715,-0.37274,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.61004], [0.0, 0.0, -0.948952]], 'elements': ['Si', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",712.9,na
+cc-951,InChI=1S/2Al.6H,951,Al2H6,-0.30979,-0.04593,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.3155, 0.0, 0.0], [-1.3155, 0.0, 0.0], [0.0, 0.0, 1.149253], [0.0, 0.0, -1.149253], [2.002075, 1.421665, 0.0], [2.002075, -1.421665, 0.0], [-2.002075, 1.421665, 0.0], [-2.002075, -1.421665, 0.0]], 'elements': ['Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-952,InChI=1S/CB/c1-2/q-1,952,BC-,0.05873,0.11473,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.753135], [0.0, 0.0, 0.627613]], 'elements': ['B', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-953,InChI=1S/CB/c1-2/q+1,953,BC+,-0.57676,-0.51564,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.836076], [0.0, 0.0, 0.69673]], 'elements': ['B', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-954,InChI=1S/Cl2H/c1-2/h1H/q+1,954,Cl2H+,-0.58431,-0.42896,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.037049, 1.066468, 0.0], [0.037049, -0.99414, 0.0], [-1.259654, -1.229581, 0.0]], 'elements': ['Cl', 'Cl', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-955,InChI=1S/GeS/c1-2,955,GeS,-0.28173,-0.09396,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.676308], [0.0, 0.0, -1.352616]], 'elements': ['Ge', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-956,InChI=1S/GeS2/c2-1-3,956,GeS2,-0.27957,-0.09666,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.016036], [0.0, 0.0, -2.016036]], 'elements': ['Ge', 'S', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-957,InChI=1S/K.Li,957,LiK,-0.11755,-0.05209,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -2.908838], [0.0, 0.0, 0.45929]], 'elements': ['Li', 'K'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-958,InChI=1S/Mg.S,958,MgS,-0.20521,-0.14418,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.235582], [0.0, 0.0, 0.926687]], 'elements': ['Mg', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",120.66,120.838
+cc-959,InChI=1S/NO3/c2-1(3)4/q-1,959,NO3-,0.00046,0.21699,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.264272, 0.0], [1.094892, -0.632136, 0.0], [-1.094892, -0.632136, 0.0]], 'elements': ['N', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-960,InChI=1S/NO3/c2-1(3)4/q+1,960,NO3+,-0.68846,-0.49563,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.2479], [0.0, 0.0, 1.391926], [0.0, 0.803188, -0.804419], [0.0, -0.803188, -0.804419]], 'elements': ['N', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-962,InChI=1S/NS/c1-2/q-1,962,NS-,0.11744,0.16702,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.49907], [0.0, 0.0, -1.140732]], 'elements': ['S', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-963,InChI=1S/NS/c1-2/q+1,963,NS+,-0.71683,-0.44828,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.438329], [0.0, 0.0, -1.001894]], 'elements': ['S', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-964,InChI=1S/NSi/c1-2/q-1,964,SiN-,-0.0018,0.19577,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.530842], [0.0, 0.0, -1.061684]], 'elements': ['Si', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-965,InChI=1S/K.Na,965,NaK,-0.11675,-0.05369,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -2.223389], [0.0, 0.0, 1.287225]], 'elements': ['Na', 'K'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-966,InChI=1S/2Li.O,966,Li2O,-0.15137,-0.02695,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.626836], [0.0, 0.0, -1.626836]], 'elements': ['O', 'Li', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-166.94,na
+cc-967,InChI=1S/FO/c1-2/q-1,967,FO-,0.10416,0.32528,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.715497], [0.0, 0.0, -0.804934]], 'elements': ['F', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-968,InChI=1S/Ga.P,968,GaP,-0.21527,-0.18157,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.731393], [0.0, 0.0, -1.511546]], 'elements': ['Ga', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",377.8,na
+cc-969,InChI=1S/C2/c1-2,969,C2,-0.31807,-0.25188,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.628013], [0.0, 0.0, -0.628013]], 'elements': ['C', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",830.457,822.388
+cc-970,InChI=1S/C2O/c1-2-3,970,CCO,-0.26154,-0.20556,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.424937], [0.0, 0.0, -0.05958], [0.0, 0.0, 1.113388]], 'elements': ['C', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-971,InChI=1S/C3/c1-3-2,971,C3,-0.32644,-0.1579,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.296811], [0.0, 0.0, -1.296811]], 'elements': ['C', 'C', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",820.06,na
+cc-973,InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q-1,973,C5H5-,0.04126,0.30333,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.203007, 0.0], [1.144127, 0.37175, 0.0], [0.70711, -0.973253, 0.0], [-1.144127, 0.37175, 0.0], [-0.70711, -0.973253, 0.0], [0.0, 2.293582, 0.0], [2.181326, 0.708756, 0.0], [1.348134, -1.855547, 0.0], [-2.181326, 0.708756, 0.0], [-1.348134, -1.855547, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-974,InChI=1S/2Li.S,974,Li2S,-0.15692,-0.04204,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.257565], [0.0, 1.879989, -0.686841], [0.0, -1.879989, -0.686841]], 'elements': ['S', 'Li', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-976,InChI=1S/PSi/c1-2/q-1,976,SiP-,-0.01399,0.14527,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.046743], [0.0, 0.0, 0.976961]], 'elements': ['Si', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-977,InChI=1S/PSi/c1-2/q+1,977,SiP+,-0.47897,-0.44228,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.164636], [0.0, 0.0, 1.086993]], 'elements': ['Si', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-978,InChI=1S/2Ga.6H,978,Ga2H6,-0.31495,-0.05171,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.289678, 0.0, 0.0], [-1.289678, 0.0, 0.0], [0.0, 0.0, 1.188332], [0.0, 0.0, -1.188332], [1.939814, 1.407327, 0.0], [1.939814, -1.407327, 0.0], [-1.939814, 1.407327, 0.0], [-1.939814, -1.407327, 0.0]], 'elements': ['Ga', 'Ga', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-979,InChI=1S/Li.O/q;-1,979,LiO-,0.04258,0.0998,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.44048], [0.0, 0.0, -1.174614]], 'elements': ['O', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-980,InChI=1S/Li.O/q+1;,980,LiO+,-0.62469,-0.54369,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.573435], [0.0, 0.0, -1.529161]], 'elements': ['O', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-981,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2",981,CO3--,0.31074,0.59966,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.313109, 0.0], [1.137186, -0.656555, 0.0], [-1.137186, -0.656555, 0.0]], 'elements': ['C', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-982,InChI=1S/CO3/c2-1(3)4,982,CO3,-0.35286,-0.14715,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.259245], [0.0, 0.0, 1.438104], [0.0, 0.794695, -0.816269], [0.0, -0.794695, -0.816269]], 'elements': ['C', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-983,"InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1",983,PO2-,0.00053,0.19324,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.397646], [0.0, 1.312944, -0.372793], [0.0, -1.312944, -0.372793]], 'elements': ['P', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-984,InChI=1S/O2P/c1-3-2/q+1,984,PO2+,-0.6938,-0.47346,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.450206], [0.0, 0.0, -1.450206]], 'elements': ['P', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-985,"InChI=1S/C6H7/c1-2-4-6-5-3-1/h1-5H,6H2/q+1",985,C6H7+,-0.47508,-0.31433,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.399994], [0.0, 1.255819, 0.629612], [0.0, -1.255819, 0.629612], [0.0, 1.241907, -0.742107], [0.0, -1.241907, -0.742107], [0.0, 0.0, -1.416029], [0.853414, 0.0, 2.108599], [-0.853414, 0.0, 2.108599], [0.0, 2.19362, 1.179217], [0.0, -2.19362, 1.179217], [0.0, 2.164621, -1.312782], [0.0, -2.164621, -1.312782], [0.0, 0.0, -2.503916]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-986,InChI=1S/Ne2/c1-2,986,Ne2,-0.51526,1.25161,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.239146], [0.0, 0.0, -1.239146]], 'elements': ['Ne', 'Ne'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-987,InChI=1S/P2/c1-2,987,P2,-0.28743,-0.10062,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.952176], [0.0, 0.0, -0.952176]], 'elements': ['P', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",144.0,145.816
+cc-988,"InChI=1S/P4/c1-2-3(1)4(1)2/t1-,2+,3-,4+",988,P4,-0.27206,-0.03774,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.784287, 0.784287, 0.784287], [-0.784287, -0.784287, 0.784287], [-0.784287, 0.784287, -0.784287], [0.784287, -0.784287, -0.784287]], 'elements': ['P', 'P', 'P', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",58.9,66.24
+cc-989,InChI=1S/Se2/c1-2,989,Se2,-0.20356,-0.17638,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.095247], [0.0, 0.0, -1.095247]], 'elements': ['Se', 'Se'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",141.1,na
+cc-990,"InChI=1S/As4/c1-2-3(1)4(1)2/t1-,2+,3-,4+",990,As4,-0.24505,-0.03951,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.862382, 0.862382, 0.862382], [-0.862382, -0.862382, 0.862382], [-0.862382, 0.862382, -0.862382], [0.862382, -0.862382, -0.862382]], 'elements': ['As', 'As', 'As', 'As'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-991,InChI=1S/2Cu,991,Cu2,-0.15722,-0.07613,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.011695], [0.0, 0.0, -1.011695]], 'elements': ['Cu', 'Cu'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",485.34,na
+cc-992,InChI=1S/ClN/c1-2,992,NCl,-0.22467,-0.16558,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.1478], [0.0, 0.0, 0.472624]], 'elements': ['N', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-993,InChI=1S/Ne/p+1,993,NeH+,-1.06418,-0.42924,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.094226], [0.0, 0.0, -0.942256]], 'elements': ['Ne', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",,na
+cc-994,InChI=1S/FH2/h1H2/q+1,994,H2F+,-0.86406,-0.33165,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.100309], [0.0, 0.814509, -0.451389], [0.0, -0.814509, -0.451389]], 'elements': ['F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-995,InChI=1S/BS/c1-2/q-1,995,BS-,0.03285,0.21841,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.310498], [0.0, 0.0, 0.409531]], 'elements': ['B', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-996,InChI=1S/BS/c1-2/q+1,996,BS+,-0.59829,-0.51763,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.210805], [0.0, 0.0, 0.378377]], 'elements': ['B', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-997,InChI=1S/Al.S/q;-1,997,AlS-,-0.01087,0.1408,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.16714], [0.0, 0.0, 0.948301]], 'elements': ['Al', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-18.0,na
+cc-998,InChI=1S/Al.S/q+1;,998,AlS+,-0.49655,-0.44634,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.114995], [0.0, 0.0, 0.905933]], 'elements': ['Al', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-999,InChI=1S/ArH/h1H/q+1,999,ArH+,-0.80468,-0.36438,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.068108], [0.0, 0.0, -1.225939]], 'elements': ['Ar', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1000,InChI=1S/AsP/c1-2,1000,AsP,-0.27406,-0.09923,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.625], [0.0, 0.0, -1.375]], 'elements': ['As', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1001,InChI=1S/2Cl.2Na,1001,Na2Cl2,-0.38472,0.01187,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.629769, 0.0], [0.0, 0.0, 1.967956], [0.0, 0.0, -1.967956], [0.0, -1.629769, 0.0]], 'elements': ['Na', 'Cl', 'Cl', 'Na'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-566.1,-562.47
+cc-1002,InChI=1S/PS/c1-2/q-1,1002,PS-,0.06872,0.09892,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.985554], [0.0, 0.0, -1.051258]], 'elements': ['S', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1003,InChI=1S/PS/c1-2/q+1,1003,PS+,-0.60914,-0.39589,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.8911], [0.0, 0.0, -0.950507]], 'elements': ['S', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1004,InChI=1S/Cl2O2/c1-3-4-2,1004,ClOOCl,-0.31871,-0.13855,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.328122, 0.578653, 0.838036], [-0.328122, -0.578653, 0.838036], [-0.328122, 1.728997, -0.39437], [0.328122, -1.728997, -0.39437]], 'elements': ['O', 'O', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1005,"InChI=1S/HO2S/c1-3-2/h(H,1,2)",1005,SO2H+,-0.63746,-0.43082,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.452742, 0.0], [-1.183378, -0.570165, 0.0], [1.307524, -0.141999, 0.0], [-0.993171, -1.546562, 0.0]], 'elements': ['S', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1006,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1",1006,HCO2-,0.01063,0.30419,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.310742], [0.0, 0.0, 1.46337], [0.0, 1.141673, -0.207989], [0.0, -1.141673, -0.207989]], 'elements': ['C', 'H', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1007,InChI=1S/CP/c1-2/q-1,1007,CP-,0.00827,0.21285,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.151385], [0.0, 0.0, 0.460554]], 'elements': ['C', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1008,InChI=1S/CP/c1-2/q+1,1008,CP+,-0.60313,-0.54897,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.16603], [0.0, 0.0, 0.466412]], 'elements': ['C', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1009,InChI=1S/Li.Na,1009,NaLi,-0.13246,-0.05375,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -2.264466], [0.0, 0.0, 0.617582]], 'elements': ['Li', 'Na'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",180.2,178.9
+cc-1010,InChI=1S/CGe/c1-2,1010,GeC,-0.24186,-0.19519,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.272131], [0.0, 0.0, -1.451364]], 'elements': ['Ge', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1011,InChI=1S/Na.O/q;-1,1011,NaO-,0.02716,0.07967,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.830445], [0.0, 0.0, -1.141861]], 'elements': ['Na', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1012,InChI=1S/HO3/c1-3-2/h1H/q+1,1012,O3H+,-0.67509,-0.52234,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.474015, 0.0], [0.911149, -0.59223, 0.0], [-1.134666, 0.131788, 0.0], [1.78814, -0.108587, 0.0]], 'elements': ['O', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1013,InChI=1S/SSi/c1-2,1013,SiS,-0.288,-0.09323,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.040894], [0.0, 0.0, 0.910782]], 'elements': ['Si', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",106.0,104.689
+cc-1014,InChI=1S/BO/c1-2/q-1,1014,BO-,0.06237,0.32081,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.76682], [0.0, 0.0, 0.479262]], 'elements': ['B', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1015,InChI=1S/BO/c1-2/q+1,1015,BO+,-0.72298,-0.60536,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.737489], [0.0, 0.0, 0.460931]], 'elements': ['B', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1016,"InChI=1S/CH5B/c1-2/h2H2,1H3",1016,CH3BH2,-0.31789,-0.03879,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.017268, -0.684704, 0.0], [-0.017268, 0.87553, 0.0], [1.05349, -0.965761, 0.0], [-0.446474, -1.145044, 0.896564], [-0.446474, -1.145044, -0.896564], [0.014703, 1.493212, -1.026793], [0.014703, 1.493212, 1.026793]], 'elements': ['C', 'B', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-1017,InChI=1S/2Ar,1017,Ar2,-0.41896,0.39572,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 2.106966], [0.0, 0.0, -2.106966]], 'elements': ['Ar', 'Ar'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1018,InChI=1S/2Ca,1018,Ca2,-0.14062,-0.05053,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 2.331817], [0.0, 0.0, -2.331817]], 'elements': ['Ca', 'Ca'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",341.64,na
+cc-1019,InChI=1S/Ge2/c1-2,1019,Ge2,-0.19191,-0.16251,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.192063], [0.0, 0.0, -1.192063]], 'elements': ['Ge', 'Ge'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1020,InChI=1S/3Li/q;;+1,1020,Li3+,-0.31173,-0.19887,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.715461, 0.0], [1.485633, -0.857731, 0.0], [-1.485633, -0.857731, 0.0]], 'elements': ['Li', 'Li', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1021,InChI=1S/N3/c1-3-2/q-1,1021,N3-,0.0424,0.31854,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.190246], [0.0, 0.0, -1.190246]], 'elements': ['N', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1022,InChI=1S/S3/c1-3-2,1022,S3,-0.27186,-0.17433,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.667656], [0.0, 1.675256, -0.333828], [0.0, -1.675256, -0.333828]], 'elements': ['S', 'S', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",144.7,146.0
+cc-1023,InChI=1S/Si2/c1-2,1023,Si2,-0.2152,-0.18791,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.14325], [0.0, 0.0, -1.14325]], 'elements': ['Si', 'Si'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",583.862,580.0
+cc-1024,InChI=1S/AsH/h1H,1024,AsH,-0.19384,-0.16886,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.045641], [0.0, 0.0, -1.506139]], 'elements': ['As', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",232.7977,233.509
+cc-1025,InChI=1S/OSe/c1-2,1025,SeO,-0.21538,-0.17641,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.317095], [0.0, 0.0, -1.347656]], 'elements': ['Se', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",57.4,na
+cc-1026,InChI=1S/CH3BO/c2-1-3/h2H3,1026,BH3CO,-0.33687,-0.0577,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.345586], [0.0, 0.0, 0.183807], [0.0, 0.0, 1.323939], [0.0, 1.169788, -1.655476], [1.013066, -0.584894, -1.655476], [-1.013066, -0.584894, -1.655476]], 'elements': ['B', 'C', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1027,InChI=1S/BH3/h1H3,1027,BH3,-0.35142,-0.06548,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.1937, 0.0], [1.033775, -0.59685, 0.0], [-1.033775, -0.59685, 0.0]], 'elements': ['B', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",88.0,91.9
+cc-1028,InChI=1S/BrNO/c1-2-3,1028,BrNO,-0.28385,-0.14575,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.482787, -1.3535, 0.0], [0.0, 0.740471, 0.0], [-0.422438, -2.055249, 0.0]], 'elements': ['N', 'Br', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",82.13,na
+cc-1029,InChI=1S/ClNO2/c1-2(3)4,1029,ClNO2,-0.33141,-0.1263,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.290914], [0.0, 0.0, -0.621022], [0.0, 1.094377, -1.099899], [0.0, -1.094377, -1.099899]], 'elements': ['Cl', 'N', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",12.5,17.885
+cc-1030,InChI=1S/H4P2/c1-2/h1-2H2,1030,P2H4,-0.26149,-0.01184,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.125184, -0.086404], [0.0, -1.125184, -0.086404], [-0.190872, 1.375109, 1.303031], [1.415146, 1.250907, -0.006973], [0.190872, -1.375109, 1.303031], [-1.415146, -1.250907, -0.006973]], 'elements': ['P', 'P', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",,-12.54464
+cc-1031,InChI=1S/3ClH.Ga/h3*1H;/q;;;+3/p-3,1031,GaCl3,-0.33534,-0.09225,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 2.132354, 0.0], [1.846672, -1.066177, 0.0], [-1.846672, -1.066177, 0.0]], 'elements': ['Ga', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1032,InChI=1S/CHF/c1-2/h1H,1032,HCF,-0.24346,-0.09474,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.039427, 0.955387, 0.0], [0.069295, 0.726252, 0.0], [0.069295, -0.590322, 0.0]], 'elements': ['H', 'C', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",105.286,105.0
+cc-1033,InChI=1S/5CO.Fe/c5*1-2;,1033,Fe(CO)5,-0.25117,-0.05036,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.813059], [0.0, 1.799608, 0.0], [1.558506, -0.899804, 0.0], [-1.558506, -0.899804, 0.0], [0.0, 0.0, -1.813059], [0.0, 0.0, 2.960413], [0.0, 2.951021, 0.0], [2.555659, -1.475511, 0.0], [-2.555659, -1.475511, 0.0], [0.0, 0.0, -2.960413]], 'elements': ['Fe', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",-723.9,na
+cc-1035,InChI=1S/2O.Ti,1035,TiO2,-0.2389,-0.11046,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.39002], [0.0, 1.341448, -0.536277], [0.0, -1.341448, -0.536277]], 'elements': ['Ti', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-305.43,na
+cc-1036,InChI=1S/H2S2/c1-2/h1-2H,1036,H2S2,-0.26843,-0.05405,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.0489, -0.055323], [0.0, -1.0489, -0.055323], [0.952688, 1.258399, 0.885166], [-0.952688, -1.258399, 0.885166]], 'elements': ['S', 'S', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",15.5,21.2
+cc-1037,InChI=1S/BrH3Si/c1-2/h2H3,1037,SiH3Br,-0.29363,-0.01456,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.472509], [0.0, 0.0, 0.756057], [0.0, 1.402984, -1.948959], [1.21502, -0.701492, -1.948959], [-1.21502, -0.701492, -1.948959]], 'elements': ['Si', 'Br', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-78.24,na
+cc-1038,InChI=1S/ClH3Si/c1-2/h2H3,1038,SiH3Cl,-0.31775,-0.01299,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.99787], [0.0, 0.0, 1.081469], [0.0, 1.403712, -1.471594], [1.21565, -0.701856, -1.471594], [-1.21565, -0.701856, -1.471594]], 'elements': ['Si', 'Cl', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-141.84,-132.77
+cc-1039,"InChI=1S/F3OP/c1-5(2,3)4",1039,F3PO,-0.36116,0.00059,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.154406], [0.0, 0.0, 1.610145], [0.0, 1.384229, -0.562861], [1.198778, -0.692115, -0.562861], [-1.198778, -0.692115, -0.562861]], 'elements': ['P', 'O', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-1252.0,-1243.228
+cc-1040,InChI=1S/Cu.FH/h;1H/q+1;/p-1,1040,CuF,-0.22543,-0.10632,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.394467], [0.0, 0.0, -1.271061]], 'elements': ['Cu', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-12.552,12.216
+cc-1041,InChI=1S/Al.2ClH.FH/h;3*1H/q+3;;;/p-3,1041,AlFCl2,-0.33954,-0.06395,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.358276], [0.0, 0.0, 2.001292], [0.0, 1.81501, -0.666742], [0.0, -1.81501, -0.666742]], 'elements': ['Al', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-791.395,-789.0
+cc-1042,InChI=1S/Cu.H,1042,CuH,-0.19118,-0.07189,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.047303], [0.0, 0.0, -1.371783]], 'elements': ['Cu', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1043,InChI=1S/BrHO/c1-2/h2H,1043,HOBr,-0.26995,-0.09338,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.932066, 1.682794, 0.0], [0.021676, 1.481792, 0.0], [0.021676, -0.386775, 0.0]], 'elements': ['H', 'O', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",,-47.7
+cc-1044,InChI=1S/H2S/h1H2/i/hD2,1044,D2S,-0.26153,0.01965,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.103404], [0.0, 0.977415, -0.82723], [0.0, -0.977415, -0.82723]], 'elements': ['S', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-23.891,-20.997
+cc-1045,InChI=1S/FH3Si/c1-2/h2H3,1045,SiH3F,-0.34467,0.0021,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.501982], [0.0, 0.0, -1.111112], [0.0, 1.402085, 0.990753], [-1.214241, -0.701042, 0.990753], [1.214241, -0.701042, 0.990753]], 'elements': ['Si', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-376.56,-367.16
+cc-1046,InChI=1S/FNS/c1-2-3,1046,FNS,-0.27812,-0.15153,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.733836, 0.0], [-0.791357, -0.615174, 0.0], [1.406856, 0.522881, 0.0]], 'elements': ['N', 'S', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1047,InChI=1S/H3N/h1H3/i/hD3,1047,ND3,-0.25231,0.07861,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.119212], [0.0, 0.938797, -0.278162], [0.813022, -0.469398, -0.278162], [-0.813022, -0.469398, -0.278162], [0.0, 0.0, 1.119212]], 'elements': ['N', 'H', 'H', 'H', 'Tc'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-58.576,-51.622
+cc-1048,InChI=1S/Cl2Si/c1-3-2,1048,SiCl2,-0.28356,-0.11927,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.937814], [0.0, 1.642175, -0.386159], [0.0, -1.642175, -0.386159]], 'elements': ['Si', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-163.069,-163.2
+cc-1049,InChI=1S/Ga.H,1049,GaH,-0.21283,-0.07235,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.052904], [0.0, 0.0, -1.640031]], 'elements': ['Ga', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1050,InChI=1S/Ga.3H,1050,GaH3,-0.31097,-0.07797,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.567098, 0.0], [1.357146, -0.783549, 0.0], [-1.357146, -0.783549, 0.0]], 'elements': ['Ga', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1051,InChI=1S/GeH/h1H/q+1,1051,GeH+,-0.54842,-0.38975,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.048626], [0.0, 0.0, -1.556019]], 'elements': ['Ge', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1052,InChI=1S/Al.ClH/h;1H/q+1;/p-1,1052,AlCl,-0.25356,-0.06816,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.231192], [0.0, 0.0, 0.941499]], 'elements': ['Al', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-51.46,-51.6525
+cc-1053,InChI=1S/Al.FH/h;1H/q+1;/p-1,1053,AlF,-0.25266,-0.04894,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.682508], [0.0, 0.0, -0.985845]], 'elements': ['Al', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-265.684,-265.6225
+cc-1054,InChI=1S/Be.FH/h;1H/p-1,1054,BeF-,0.0936,0.24904,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.986746], [0.0, 0.0, 0.438554]], 'elements': ['Be', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1055,InChI=1S/Be.FH/h;1H/q+2;/p-1,1055,BeF+,-0.69167,-0.43148,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.919275], [0.0, 0.0, 0.408567]], 'elements': ['Be', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1056,InChI=1S/Be.H/q-1;,1056,BeH-,0.11006,0.21073,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.300043], [0.0, 0.0, -1.200172]], 'elements': ['Be', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1057,InChI=1S/Be.H/q+1;,1057,BeH+,-0.62366,-0.40774,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.264676], [0.0, 0.0, -1.058703]], 'elements': ['Be', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1058,InChI=1S/Be.S,1058,BeS,-0.23877,-0.152,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.400177], [0.0, 0.0, 0.350044]], 'elements': ['Be', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",264.0,261.0
+cc-1059,"InChI=1S/ClF5/c2-1(3,4,5)6",1059,ClF5,-0.37279,-0.16301,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.316166], [0.0, 0.0, -1.336394], [0.0, 1.693623, 0.184798], [-1.693623, 0.0, 0.184798], [0.0, -1.693623, 0.184798], [1.693623, 0.0, 0.184798]], 'elements': ['Cl', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1061,InChI=1S/ClFO2/c2-1(3)4,1061,ClO2F,-0.34759,-0.12842,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.339359, 0.150267, 0.0], [-1.244316, 0.854967, 0.0], [0.339359, -0.640578, 1.238512], [0.339359, -0.640578, -1.238512]], 'elements': ['Cl', 'F', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1062,InChI=1S/B2Cl4/c3-1(4)2(5)6,1062,B2Cl4,-0.3054,-0.07965,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.846422], [0.0, 0.0, -0.846422], [0.0, 1.519438, 1.731983], [0.0, -1.519438, 1.731983], [1.519438, 0.0, -1.731983], [-1.519438, 0.0, -1.731983]], 'elements': ['B', 'B', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-490.0,-490.782
+cc-1064,InChI=1S/F2S2/c1-3-4-2,1064,FSSF,-0.29372,-0.06626,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.400607, 0.885924, -0.40578], [0.400607, -0.885924, -0.40578], [0.400607, 1.808945, 0.721388], [-0.400607, -1.808945, 0.721388]], 'elements': ['S', 'S', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1065,InChI=1S/3FH.Sc/h3*1H;/q;;;+3/p-3,1065,ScF3,-0.37182,-0.09031,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.825287, 0.0], [1.580745, -0.912643, 0.0], [-1.580745, -0.912643, 0.0]], 'elements': ['Sc', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1066,"InChI=1S/F4OS/c1-6(2,3,4)5",1066,SOF4,-0.36546,-0.09132,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.142451], [0.0, 0.0, 1.581496], [0.0, 1.609538, -0.104318], [0.0, -1.609538, -0.104318], [1.339898, 0.0, -0.725192], [-1.339898, 0.0, -0.725192]], 'elements': ['S', 'O', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1067,InChI=1S/BF2H/c2-1-3/h1H,1067,BHF2,-0.377,0.00079,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.457778], [0.0, 0.0, 1.647247], [0.0, 1.133118, -0.218674], [0.0, -1.133118, -0.218674]], 'elements': ['B', 'H', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-739.622,-736.0
+cc-1068,"InChI=1S/BF3H3N/c2-1(3,4)5/h5H3",1068,NH3BF3,-0.33651,0.02384,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.480818], [0.0, 0.0, -0.231093], [0.0, 1.332739, -0.545506], [1.154186, -0.666369, -0.545506], [-1.154186, -0.666369, -0.545506], [0.0, -0.955328, 1.83947], [0.827338, 0.477664, 1.83947], [-0.827338, 0.477664, 1.83947]], 'elements': ['N', 'B', 'F', 'F', 'F', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1069,InChI=1S/S2Si/c1-3-2,1069,SiS2,-0.28752,-0.10006,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.939081], [0.0, 0.0, -1.939081]], 'elements': ['Si', 'S', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1070,InChI=1S/H2P/h1H2/q-1,1070,PH2-,0.07657,0.28063,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.119221], [0.0, 1.035518, -0.89416], [0.0, -1.035518, -0.89416]], 'elements': ['P', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1071,InChI=1S/H2P/h1H2/q+1,1071,PH2+,-0.61447,-0.47633,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.116656], [0.0, 1.029463, -0.874924], [0.0, -1.029463, -0.874924]], 'elements': ['P', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1072,InChI=1S/H3Si/h1H3/q-1,1072,SiH3-,0.03306,0.25979,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.14795], [0.0, 1.306101, -0.690434], [1.131116, -0.65305, -0.690434], [-1.131116, -0.65305, -0.690434]], 'elements': ['Si', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1073,InChI=1S/H3Si/h1H3/q+1,1073,SiH3+,-0.64493,-0.38677,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.47247, 0.0], [1.275197, -0.736235, 0.0], [-1.275197, -0.736235, 0.0]], 'elements': ['Si', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1074,InChI=1S/GeH3/h1H3/q+1,1074,GeH3+,-0.63104,-0.38417,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.52872, 0.0], [1.323911, -0.76436, 0.0], [-1.323911, -0.76436, 0.0]], 'elements': ['Ge', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1075,InChI=1S/BH/h1H,1075,BH,-0.22376,-0.07502,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.207533], [0.0, 0.0, -1.037664]], 'elements': ['B', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",442.7,439.517
+cc-1076,InChI=1S/B2O2/c3-1-2-4,1076,B2O2,-0.37939,-0.08319,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.819704], [0.0, 0.0, -0.819704], [0.0, 0.0, 2.024188], [0.0, 0.0, -2.024188]], 'elements': ['B', 'B', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-457.728,-460.0
+cc-1077,InChI=1S/BF/c1-2,1077,BF,-0.269,-0.02358,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.818675], [0.0, 0.0, 0.45482]], 'elements': ['B', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-106.939,-110.0
+cc-1078,InChI=1S/O3Se/c1-4(2)3,1078,SeO3,-0.34509,-0.14053,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.617735, 0.0], [1.400999, -0.808867, 0.0], [-1.400999, -0.808867, 0.0]], 'elements': ['Se', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1080,InChI=1S/ClHO/c1-2/h2H/i2D,1080,DOCl,-0.28397,-0.08072,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.036642, 1.12182, 0.0], [-0.916055, 1.331894, 0.0], [0.036642, -0.606262, 0.0]], 'elements': ['O', 'H', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-78.24,-75.34
+cc-1081,InChI=1S/H2N/h1H2/q-1,1081,NH2-,0.16328,0.37907,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.154478], [0.0, 0.78907, -0.540671], [0.0, -0.78907, -0.540671]], 'elements': ['N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1082,InChI=1S/H2N/h1H2/q+1,1082,NH2+,-0.74255,-0.60919,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.053072], [0.0, 1.01051, -0.185754], [0.0, -1.01051, -0.185754]], 'elements': ['N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1083,InChI=1S/F2Kr/c1-3-2,1083,KrF2,-0.35109,-0.13667,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.917513], [0.0, 0.0, -1.917513]], 'elements': ['Kr', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1084,InChI=1S/BH6N/c1-2/h1-2H3,1084,BH3NH3,-0.26737,0.02743,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.938285], [0.0, 0.0, 0.73103], [0.0, -1.172574, -1.241657], [-1.015479, 0.586287, -1.241657], [1.015479, 0.586287, -1.241657], [0.0, 0.95145, 1.099729], [-0.82398, -0.475725, 1.099729], [0.82398, -0.475725, 1.099729]], 'elements': ['B', 'N', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1085,InChI=1S/HN/h1H,1085,NH,-0.25516,-0.18594,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.130988], [0.0, 0.0, -0.916912]], 'elements': ['N', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",358.433,358.401
+cc-1086,InChI=1S/HSi/h1H/q+1,1086,SiH+,-0.56001,-0.39632,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.101411], [0.0, 0.0, -1.419757]], 'elements': ['Si', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1087,InChI=1S/F2N2/c1-3-4-2/b4-3+,1087,N2F2,-0.35476,-0.09332,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.593528, 1.547511, 0.0], [0.593528, 0.159227, 0.0], [-0.593528, -0.159227, 0.0], [-0.593528, -1.547511, 0.0]], 'elements': ['F', 'N', 'N', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",67.311,72.6
+cc-1088,"InChI=1S/ClF5S/c1-7(2,3,4,5)6",1088,SF5Cl,-0.35533,-0.1427,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.264325], [0.0, 0.0, 1.838206], [0.0, 1.609798, -0.283821], [1.609798, 0.0, -0.283821], [0.0, -1.609798, -0.283821], [-1.609798, 0.0, -0.283821], [0.0, 0.0, -1.866971]], 'elements': ['S', 'Cl', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-1038.89,na
+cc-1089,InChI=1S/F2N2/c1-3-4-2/b4-3-,1089,N2F2,-0.37454,-0.08647,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.182578, -0.554707], [0.0, 0.609866, 0.713195], [0.0, -0.609866, 0.713195], [0.0, -1.182578, -0.554707]], 'elements': ['F', 'N', 'N', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",62.03,67.0
+cc-1090,InChI=1S/F2S/c1-3-2,1090,SF2,-0.25001,-0.06381,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.553299], [0.0, 1.244153, -0.491822], [0.0, -1.244153, -0.491822]], 'elements': ['S', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-293.189,-291.0
+cc-1091,InChI=1S/Be.ClH/h;1H/p-1,1091,BeCl-,0.06168,0.20001,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.654751], [0.0, 0.0, 0.389353]], 'elements': ['Be', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1092,InChI=1S/Be.ClH/h;1H/q+2;/p-1,1092,BeCl+,-0.58155,-0.40746,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.396618], [0.0, 0.0, 0.328616]], 'elements': ['Be', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1093,InChI=1S/Al.ClH.2FH/h;3*1H/q+3;;;/p-3,1093,AlF2Cl,-0.34787,-0.06205,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.424079], [0.0, 0.0, 1.658003], [0.0, 1.41198, -1.259613], [0.0, -1.41198, -1.259613]], 'elements': ['Al', 'Cl', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-999.128,-996.0
+cc-1094,InChI=1S/HOP/c1-2/h1H,1094,HPO,-0.26204,-0.11994,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.059026, -0.483706, 0.0], [0.059026, 1.016457, 0.0], [-1.357589, -0.876065, 0.0]], 'elements': ['P', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-56.869,-53.0
+cc-1095,InChI=1S/OS/c1-2,1095,SO,-0.22046,-0.17506,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.505903], [0.0, 0.0, -1.011807]], 'elements': ['S', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",5.01,5.029
+cc-1096,InChI=1S/H3OP/c1-2/h2H3,1096,H3PO,-0.28427,0.0144,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.383632], [0.0, 0.0, -1.110447], [0.0, 1.257742, 1.043029], [-1.089236, -0.628871, 1.043029], [1.089236, -0.628871, 1.043029]], 'elements': ['P', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1097,InChI=1S/BO2/c2-1-3/q-1,1097,BO2-,-0.00792,0.33566,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.26428], [0.0, 0.0, -1.26428]], 'elements': ['B', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1098,InChI=1S/BO2/c2-1-3/q+1,1098,BO2+,-0.72014,-0.66159,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.285542], [0.0, 0.0, -1.285542]], 'elements': ['B', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1099,InChI=1S/2Al.4ClH.2Cl/h;;4*1H;;/q2*+2;;;;;;/p-4,1099,Al2Cl6,-0.3377,-0.05624,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.617487, 0.0, 0.0], [-1.617487, 0.0, 0.0], [0.0, 0.0, 1.627997], [0.0, 0.0, -1.627997], [2.638611, 1.826573, 0.0], [2.638611, -1.826573, 0.0], [-2.638611, 1.826573, 0.0], [-2.638611, -1.826573, 0.0]], 'elements': ['Al', 'Al', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",-1295.74,na
+cc-1100,InChI=1S/H2S3/c1-3-2/h1-2H,1100,HSSSH,-0.26918,-0.07162,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.839481], [0.0, 1.706029, -0.383112], [0.0, -1.706029, -0.383112], [-1.33512, 1.818153, -0.586061], [1.33512, -1.818153, -0.586061]], 'elements': ['S', 'S', 'S', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1102,"InChI=1S/F3NO/c1-4(2,3)5",1102,F3NO,-0.39044,-0.07115,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.200251], [0.0, 0.0, 1.368621], [0.0, 1.275752, -0.457434], [1.104833, -0.637876, -0.457434], [-1.104833, -0.637876, -0.457434]], 'elements': ['N', 'O', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-187.0,-178.785
+cc-1103,InChI=1S/BrCl/c1-2,1103,BrCl,-0.29622,-0.14284,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.714581], [0.0, 0.0, -1.471196]], 'elements': ['Br', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",14.79,22.233
+cc-1104,InChI=1S/BrF/c1-2,1104,BrF,-0.30457,-0.12592,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.365504], [0.0, 0.0, -1.421406]], 'elements': ['Br', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-58.851,-51.2
+cc-1105,InChI=1S/ClHO2/c2-1-3/h2H,1105,HOClO,-0.25002,-0.09227,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.142918, -0.441314, 0.020484], [1.440013, 0.310636, -0.11965], [-1.335748, 0.539693, -0.019469], [1.595488, 0.699702, 0.764722]], 'elements': ['Cl', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1107,InChI=1S/ArH2/,1107,H2Ar,-0.42209,0.09759,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.391953], [0.0, 0.0, -3.156188], [0.0, 0.0, -3.898957]], 'elements': ['Ar', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1108,InChI=1S/H2S/h1H2/p-1,1108,HS-,0.04727,0.30886,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.080149], [0.0, 0.0, -1.282378]], 'elements': ['S', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",1468.0,na
+cc-1109,InChI=1S/H2Se/h1H2/p-1,1109,HSe-,0.05225,0.2807,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.042878], [0.0, 0.0, -1.457849]], 'elements': ['Se', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",1428.8,na
+cc-1110,InChI=1S/HSe/h1H/q+1,1110,HSe+,-0.56764,-0.54139,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.043095], [0.0, 0.0, -1.465231]], 'elements': ['Se', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1111,InChI=1S/F2Ge/c1-3-2,1111,GeF2,-0.3102,-0.09647,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.418456], [0.0, 1.317808, -0.743922], [0.0, -1.317808, -0.743922]], 'elements': ['Ge', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1112,"InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3",1112,CH3C(NH2)HCH2CH3,-0.22922,0.07661,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.57628, 1.381919, -0.238958], [-0.208456, 1.944397, 0.086171], [1.412666, 1.843351, 0.117812], [1.779598, -0.725482, -0.007179], [1.922171, -0.770438, -1.092778], [2.654219, -0.224976, 0.427762], [1.75161, -1.747822, 0.386068], [0.488979, 0.025956, 0.32762], [0.379254, 0.037241, 1.430478], [-0.737605, -0.699037, -0.248525], [-0.621735, -0.756847, -1.338766], [-0.734702, -1.730004, 0.130711], [-2.079795, -0.041978, 0.09279], [-2.916869, -0.642943, -0.279917], [-2.170917, 0.951845, -0.360822], [-2.208258, 0.066008, 1.177753]], 'elements': ['N', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-106.2736,na
+cc-1113,InChI=1S/B2F4/c3-1(4)2(5)6,1113,B2F4,-0.34427,-0.07525,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.861019], [0.0, 0.0, -0.861019], [0.0, 1.129226, 1.550073], [0.0, -1.129226, 1.550073], [0.0, 1.129226, -1.550073], [0.0, -1.129226, -1.550073]], 'elements': ['B', 'B', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",-1438.0,-1435.587
+cc-1115,InChI=1S/ClSi/c1-2/q+1,1115,SiCl+,-0.59114,-0.36566,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.085633], [0.0, 0.0, 0.894051]], 'elements': ['Si', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1116,InChI=1S/FH.Ga/h1H;/q;+1/p-1,1116,GaF,-0.2759,-0.05763,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.402958], [0.0, 0.0, -1.387966]], 'elements': ['Ga', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1117,InChI=1S/FN/c1-2,1117,NF,-0.23605,-0.16698,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.744179], [0.0, 0.0, 0.578806]], 'elements': ['N', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",232.99,233.0
+cc-1118,InChI=1S/HP/h1H,1118,PH,-0.20743,-0.17467,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.347094], [0.0, 0.0, 0.089806]], 'elements': ['H', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",253.55,254.494
+cc-1119,InChI=1S/Al.H,1119,AlH,-0.20609,-0.07077,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.119504], [0.0, 0.0, -1.553555]], 'elements': ['Al', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",249.25,249.356
+cc-1120,InChI=1S/H2O/h1H2/p+1,1120,H3O+,-0.74204,-0.26866,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.078171], [0.0, 0.945754, -0.208455], [0.819047, -0.472877, -0.208455], [-0.819047, -0.472877, -0.208455]], 'elements': ['O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1121,InChI=1S/H2/h1H/i1+1,1121,HD,-0.43396,0.10009,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.371394], [0.0, 0.0, -0.371394]], 'elements': ['H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",0.322,0.332
+cc-1122,InChI=1S/FH.Sc/h1H;/q;+1/p-1,1122,ScF,-0.17543,-0.1056,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.528524], [0.0, 0.0, -1.233223]], 'elements': ['Sc', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1123,InChI=1S/Zn.2H,1123,ZnH2,-0.28386,-0.03006,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.536138], [0.0, 0.0, -1.536138]], 'elements': ['Zn', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1125,InChI=1S/FHO/c1-2/h2H,1125,HOF,-0.30778,-0.04247,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.053784, 0.709574, 0.0], [-0.914334, 0.84347, 0.0], [0.053784, -0.724452, 0.0]], 'elements': ['O', 'H', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-96.899,-94.0
+cc-1126,"InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3",1126,PO4---,0.44825,0.7765,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.923224, 0.923224, 0.923224], [-0.923224, -0.923224, 0.923224], [-0.923224, 0.923224, -0.923224], [0.923224, -0.923224, -0.923224]], 'elements': ['P', 'O', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1127,InChI=1S/HNO/c1-2/h1H,1127,HNO,-0.24362,-0.10561,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.95295, 0.920098, 0.0], [0.06353, 0.582526, 0.0], [0.06353, -0.624723, 0.0]], 'elements': ['H', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",107.05,110.02
+cc-1128,InChI=1S/Mg.H/q-1;,1128,MgH-,0.0471,0.1362,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.147631], [0.0, 0.0, -1.771576]], 'elements': ['Mg', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",128.0,na
+cc-1129,InChI=1S/Mg.H/q+1;,1129,MgH+,-0.52641,-0.34495,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.128356], [0.0, 0.0, -1.540274]], 'elements': ['Mg', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1130,InChI=1S/FH/h1H/i/hD,1130,DF,-0.37623,0.06165,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.09338], [0.0, 0.0, -0.840423]], 'elements': ['F', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-276.227,-276.168
+cc-1131,InChI=1S/2Li,1131,Li2,-0.13211,-0.05061,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.361504], [0.0, 0.0, -1.361504]], 'elements': ['Li', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",215.9,215.489
+cc-1132,InChI=1S/2Be,1132,Be2,-0.18023,-0.07175,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.25675], [0.0, 0.0, -1.25675]], 'elements': ['Be', 'Be'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",637.2,631.14
+cc-1133,InChI=1S/B2/c1-2,1133,B2,-0.20281,-0.15204,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.820363], [0.0, 0.0, -0.820363]], 'elements': ['B', 'B'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",836.173,829.812
+cc-1135,InChI=1S/BH2/h1H2/q-1,1135,BH2-,0.12844,0.23019,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.16295], [0.0, 1.081204, -0.407375], [0.0, -1.081204, -0.407375]], 'elements': ['B', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1136,InChI=1S/BH2/h1H2/q+1,1136,BH2+,-0.74844,-0.40792,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.177685], [0.0, 0.0, -1.177685]], 'elements': ['B', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1137,InChI=1S/OP/c1-2/q+1,1137,PO+,-0.7094,-0.42358,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.939193], [0.0, 0.0, 0.500903]], 'elements': ['O', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1138,InChI=1S/Ca.H/q+1;,1138,CaH+,-0.42169,-0.28468,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.09641], [0.0, 0.0, -1.928201]], 'elements': ['Ca', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1139,InChI=1S/Al.O/q;-1,1139,AlO-,0.00331,0.17505,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.627481], [0.0, 0.0, -1.019657]], 'elements': ['Al', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1140,InChI=1S/Al.O/q+1;,1140,AlO+,-0.56188,-0.481,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.616513], [0.0, 0.0, -1.001834]], 'elements': ['Al', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1141,InChI=1S/Al.2H/q-1;;,1141,AlH2-,0.04029,0.13315,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.157641], [0.0, 1.232964, -1.024665], [0.0, -1.232964, -1.024665]], 'elements': ['Al', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1142,InChI=1S/Al.2H/q+1;;,1142,AlH2+,-0.58985,-0.31095,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.556986], [0.0, 0.0, -1.556986]], 'elements': ['Al', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1143,InChI=1S/BHS/c1-2/h1H,1143,HBS,-0.3086,-0.04996,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.129007], [0.0, 0.0, -2.297569], [0.0, 0.0, 0.496413]], 'elements': ['B', 'H', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",,-16.7135
+cc-1144,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1",1144,CF3COO-,-0.03712,0.23371,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.088215, 0.505816, 0.0], [-0.220839, -1.042979, 0.0], [-1.011675, 1.307437, 0.0], [0.82164, 0.886683, 1.089342], [0.82164, 0.886683, -1.089342], [-1.432726, -1.333718, 0.0], [0.82164, -1.729312, 0.0]], 'elements': ['C', 'C', 'F', 'F', 'F', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-1145,InChI=1S/C2H4O4/c1-3-7-5-2-6-8-4-1/h1-2H,1145,C2H4O4,-0.30102,-0.01403,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.648398, -0.967328, 0.0], [-1.648398, 0.967328, 0.0], [1.648398, 0.256831, 0.0], [-1.648398, -0.256831, 0.0], [0.596546, -1.75503, 0.0], [-0.596546, 1.75503, 0.0], [2.582216, -1.544709, 0.0], [-2.582216, 1.544709, 0.0], [0.246992, 1.208932, 0.0], [-0.246992, -1.208932, 0.0]], 'elements': ['C', 'C', 'O', 'O', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1146,InChI=1S/ClNO3/c1-5-2(3)4,1146,ClONO2,-0.31946,-0.11043,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.63437, 0.329568, 0.0], [0.0, 0.836518, 0.0], [0.973908, -0.304583, 0.0], [0.536268, -1.417257, 0.0], [2.084599, 0.146916, 0.0]], 'elements': ['Cl', 'O', 'N', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1147,"InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5-",1147,C6H10,-0.21615,-0.0145,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.056721, 1.263412, 0.0], [-1.225307, 0.556144, 0.0], [0.024204, 2.207951, 0.0], [0.0, 1.11677, 0.0], [1.396918, -0.577728, 0.0], [1.324, 0.504636, 0.0], [3.434938, 0.75041, 0.0], [2.442451, 2.311597, 0.0], [2.457295, 1.223418, 0.0], [-2.376764, -0.987678, 0.869438], [-2.376764, -0.987678, -0.869438], [-1.709518, -0.873002, 0.0], [-1.234613, -2.983483, 0.0], [-0.060681, -2.005361, -0.887706], [-0.060681, -2.005361, 0.887706], [-0.701852, -2.025646, 0.0]], 'elements': ['H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",58.576,na
+cc-1148,InChI=1S/AsH2/h1H2/q+1,1148,AsH2+,-0.59363,-0.45773,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.06228], [0.0, 1.098505, -1.027616], [0.0, -1.098505, -1.027616]], 'elements': ['As', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1149,InChI=1S/H2O3/c1-3-2/h1-2H,1149,H2O3,-0.29315,0.00692,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.605261], [0.0, 1.153477, -0.240957], [0.0, -1.153477, -0.240957], [-0.942828, 1.206132, -0.493391], [0.942828, -1.206132, -0.493391]], 'elements': ['O', 'O', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1150,"InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1",1150,ClO4-,-0.07865,0.2432,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.865618, 0.865618, 0.865618], [-0.865618, -0.865618, 0.865618], [-0.865618, 0.865618, -0.865618], [0.865618, -0.865618, -0.865618]], 'elements': ['Cl', 'O', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1151,InChI=1S/H3N/h1H3/p+1,1151,NH4+,-0.82654,-0.21084,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.594355, 0.594355, 0.594355], [-0.594355, -0.594355, 0.594355], [-0.594355, 0.594355, -0.594355], [0.594355, -0.594355, -0.594355]], 'elements': ['N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1152,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2",1152,SO4--,0.19557,0.56251,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.880673, 0.880673, 0.880673], [-0.880673, -0.880673, 0.880673], [-0.880673, 0.880673, -0.880673], [0.880673, -0.880673, -0.880673]], 'elements': ['S', 'O', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1153,InChI=1S/F3Si/c1-4(2)3/q+1,1153,SiF3+,-0.72709,-0.37039,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.538453, 0.0], [1.332339, -0.769226, 0.0], [-1.332339, -0.769226, 0.0]], 'elements': ['Si', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1154,InChI=1S/C9H8/c1-2-6-9(5-1)7-3-4-8-9/h1-8H,1154,C9H8,-0.19625,-0.01752,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.181328, 0.960191], [0.0, -1.181328, 0.960191], [1.181328, 0.0, -0.960191], [-1.181328, 0.0, -0.960191], [0.0, 0.736307, 2.23054], [0.0, -0.736307, 2.23054], [0.736307, 0.0, -2.23054], [-0.736307, 0.0, -2.23054], [0.0, 2.209014, 0.617104], [0.0, -2.209014, 0.617104], [2.209014, 0.0, -0.617104], [-2.209014, 0.0, -0.617104], [0.0, 1.351634, 3.124488], [0.0, -1.351634, 3.124488], [1.351634, 0.0, -3.124488], [-1.351634, 0.0, -3.124488]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1155,"InChI=1S/BF4/c2-1(3,4)5/q-1",1155,BF4-,-0.11512,0.45842,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.813956, 0.813956, 0.813956], [-0.813956, -0.813956, 0.813956], [-0.813956, 0.813956, -0.813956], [0.813956, -0.813956, -0.813956]], 'elements': ['B', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-1710.0,na
+cc-1156,InChI=1S/H2O/h1H2/i/hD,1156,HDO,-0.29119,0.0626,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.119737, 0.0], [0.761593, -0.47895, 0.0], [-0.761593, -0.478949, 0.0]], 'elements': ['O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-245.276,-242.343
+cc-1157,InChI=1S/FH.Mg/h1H;/p-1,1157,MgF-,0.03243,0.15228,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.775086], [0.0, 0.0, -1.033448]], 'elements': ['Mg', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1158,InChI=1S/FH.Mg/h1H;/q;+2/p-1,1158,MgF+,-0.55601,-0.37968,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.730282], [0.0, 0.0, -0.97371]], 'elements': ['Mg', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1159,InChI=1S/ClH.Mg/h1H;/p-1,1159,MgCl-,0.01333,0.13572,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.4302], [0.0, 0.0, 1.009553]], 'elements': ['Mg', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-208.0,na
+cc-1160,InChI=1S/ClH.Mg/h1H;/q;+2/p-1,1160,MgCl+,-0.50096,-0.37073,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.252862], [0.0, 0.0, 0.884373]], 'elements': ['Mg', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1161,InChI=1S/ClO/c1-2/q-1,1161,ClO-,0.06826,0.243,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.205278], [0.0, 0.0, 0.567189]], 'elements': ['O', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",1488.0,na
+cc-1162,InChI=1S/ClO/c1-2/q+1,1162,ClO+,-0.63403,-0.57884,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.028157], [0.0, 0.0, 0.483839]], 'elements': ['O', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1163,InChI=1S/ClS/c1-2/q-1,1163,SCl-,0.01263,0.14738,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.122967], [0.0, 0.0, 1.05691]], 'elements': ['S', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1164,InChI=1S/ClS/c1-2/q+1,1164,SCl+,-0.54394,-0.50777,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.988111], [0.0, 0.0, 0.929986]], 'elements': ['S', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1165,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1",1165,HSO4-,-0.05588,0.23533,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.156793, 0.017299, 0.0], [-1.552381, 0.062656, 0.0], [0.487887, 1.453518, 0.0], [0.487887, -0.720521, 1.242669], [0.487887, -0.720521, -1.242669], [-1.79892, -0.877836, 0.0]], 'elements': ['S', 'O', 'O', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1166,InChI=1S/BH2N/c1-2/h1-2H,1166,HBNH,-0.28814,0.04974,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.695333], [0.0, 0.0, 0.543582], [0.0, 0.0, -1.867113], [0.0, 0.0, 1.538707]], 'elements': ['B', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1167,InChI=1S/AsF/c1-2,1167,AsF,-0.18494,-0.15755,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.375561], [0.0, 0.0, -1.377056]], 'elements': ['As', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1168,InChI=1S/Br3N/c1-4(2)3,1168,NBr3,-0.2774,-0.1478,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.667249], [0.0, 1.828653, -0.044483], [1.58366, -0.914326, -0.044483], [-1.58366, -0.914326, -0.044483]], 'elements': ['N', 'Br', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1169,InChI=1S/H2N2/c1-2/h1-2H/b2-1-,1169,N2H2,-0.24782,-0.05649,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.62033, -0.120357], [0.0, -0.62033, -0.120357], [0.0, 1.02976, 0.842501], [0.0, -1.02976, 0.842501]], 'elements': ['N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",247.885,255.0
+cc-1170,InChI=1S/H2N2/c1-2/h1-2H/b2-1+,1170,N2H2,-0.24183,-0.05304,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.622924, 0.0], [0.0, -0.622924, 0.0], [0.999213, 0.911921, 0.0], [-0.999213, -0.911921, 0.0]], 'elements': ['N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",211.859,219.0
+cc-1171,InChI=1S/BrO/c1-2/q-1,1171,BrO-,0.05971,0.22651,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.349263], [0.0, 0.0, -1.528024]], 'elements': ['Br', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1172,"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-",1172,C4H6O,-0.24941,-0.05845,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.471442, 0.560462, 0.0], [0.0, 0.696556, 0.0], [0.805605, -0.377495, 0.0], [2.299656, -0.347702, 0.0], [-2.073693, -0.498926, 0.0], [-2.030707, 1.521832, 0.0], [0.405398, 1.707582, 0.0], [0.325199, -1.35617, 0.0], [2.691751, 0.674001, 0.0], [2.697495, -0.87338, 0.878667], [2.697495, -0.87338, -0.878667]], 'elements': ['C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1173,InChI=1S/FH2N/c1-2/h2H2,1173,NH2F,-0.27205,0.04563,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.066177, 0.693209, 0.0], [-0.066177, -0.737137, 0.0], [0.529413, 0.890884, 0.811219], [0.529413, 0.890884, -0.811219]], 'elements': ['N', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1174,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",1174,C4H10O,-0.26126,0.07223,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.51868, 1.411408, 0.056806], [-0.648028, 1.431676, 1.019597], [-1.806065, -0.661033, -0.00471], [-1.957305, -0.716479, 1.082332], [-1.826688, -1.685542, -0.39438], [-0.483326, 0.034017, -0.333241], [-0.36198, 0.07279, -1.423491], [0.728753, -0.690487, 0.270892], [0.710206, -1.740586, -0.052005], [0.612977, -0.707956, 1.366427], [2.067441, -0.048092, -0.101536], [2.237124, -0.093373, -1.184343], [2.083212, 1.006134, 0.190985], [2.904015, -0.557518, 0.389423], [-2.644918, -0.106838, -0.437418]], 'elements': ['O', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",-292.7,na
+cc-1175,InChI=1S/CNS/c2-1-3/q-1,1175,SCN-,-0.01507,0.27237,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.639898], [0.0, 0.0, 1.036435], [0.0, 0.0, -1.820511]], 'elements': ['C', 'S', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1176,InChI=1S/FP/c1-2,1176,PF,-0.19028,-0.15567,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.606789], [0.0, 0.0, -1.011315]], 'elements': ['P', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",-52.25,-51.335
+cc-1177,InChI=1S/FS/c1-2/q-1,1177,SF-,0.04485,0.21368,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.631518], [0.0, 0.0, -1.122699]], 'elements': ['S', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1178,InChI=1S/FS/c1-2/q+1,1178,SF+,-0.59341,-0.55241,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.555556], [0.0, 0.0, -0.987655]], 'elements': ['S', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1179,"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2-",1179,C3H5Cl,-0.24858,0.01021,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.918345, 0.0], [-1.241107, 0.435304, 0.0], [-1.672909, -0.999031, 0.0], [1.452103, -0.06928, 0.0], [0.229127, 1.977181, 0.0], [-2.030556, 1.187047, 0.0], [-0.819598, -1.680879, 0.0], [-2.290312, -1.216648, 0.881203], [-2.290312, -1.216648, -0.881203]], 'elements': ['C', 'C', 'C', 'Cl', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-15.0,na
+cc-1180,"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+",1180,C3H5Cl,-0.24772,0.00891,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.452958, 0.0], [0.931642, -0.496582, 0.0], [2.40545, -0.206381, 0.0], [-1.720828, 0.114409, 0.0], [0.215131, 1.516098, 0.0], [0.626195, -1.541316, 0.0], [2.608185, 0.869441, 0.0], [2.891009, -0.644577, 0.881655], [2.891009, -0.644577, -0.881655]], 'elements': ['C', 'C', 'C', 'Cl', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",-12.0,na
+cc-1181,"InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+",1181,C5H7N,-0.26575,0.00148,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[3.62231, 0.270777, 0.087144], [3.095935, -1.146298, -0.818231], [2.751285, -1.03405, 0.920114], [2.808911, -0.460295, -0.010526], [1.48408, 0.812767, -1.240156], [1.507688, 0.219777, -0.323741], [0.402151, -0.443723, 1.339999], [0.406779, 0.148706, 0.425725], [-0.88711, 0.86079, 0.093269], [-2.90473, -0.810297, -0.160508], [-2.017978, -0.06896, -0.053402], [-0.783555, 1.433059, -0.836312], [-1.148835, 1.579439, 0.883041]], 'elements': ['H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'N', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",125.5618,na
+cc-1182,"InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2",1182,C3H5OH,-0.25467,0.08157,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.239438, -0.012719, 0.480993], [0.910963, -0.7434, -0.134499], [0.889605, 0.773703, -0.137074], [-1.46347, -0.112004, -0.199609], [-0.318408, -0.016742, 1.570014], [1.61056, -1.259066, 0.517327], [0.711466, -1.242896, -1.077817], [1.573841, 1.310459, 0.515112], [0.685591, 1.26167, -1.086262], [-1.92207, 0.737103, -0.098019]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1183,"InChI=1S/C6H4/c1-3-5-6-4-2/h1-2,5-6H/b6-5-",1183,C6H4,-0.22938,-0.05367,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.677364, 1.081018], [0.0, -0.677364, 1.081018], [0.0, 1.497994, -0.074569], [0.0, -1.497994, -0.074569], [0.0, 1.189484, 2.041513], [0.0, -1.189484, 2.041513], [0.0, 2.240261, -1.031696], [0.0, -2.240261, -1.031696], [0.0, 2.872892, -1.890028], [0.0, -2.872892, -1.890028]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",541.828,na
+cc-1184,"InChI=1S/C6H4/c1-3-5-6-4-2/h1-2,5-6H/b6-5+",1184,C6H4,-0.22987,-0.05613,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.677114, 0.0], [0.0, -0.677114, 0.0], [1.180834, 1.461543, 0.0], [-1.180834, -1.461543, 0.0], [-0.950109, 1.208331, 0.0], [0.950109, -1.208331, 0.0], [2.18998, 2.13192, 0.0], [-2.18998, -2.13192, 0.0], [3.076989, 2.723709, 0.0], [-3.076989, -2.723709, 0.0]], 'elements': ['C', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",538.0624,na
+cc-1185,InChI=1S/CSe/c1-2,1185,CSe,-0.29594,-0.08774,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.428327], [0.0, 0.0, 0.252058]], 'elements': ['C', 'Se'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1186,"InChI=1S/C2H4N4/c1-6-2-3-4-5-6/h2H,1H3",1186,C2H4N4,-0.28354,-0.01792,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.282437, 1.072743, -0.003137], [-0.571343, 0.029957, -0.013645], [0.165189, -1.105952, -0.005204], [1.406419, -0.739096, 0.005106], [1.518566, 0.618612, 0.006841], [-0.02108, 2.109195, -0.007598], [-2.024166, -0.015021, 0.008387], [-2.414816, 0.945785, -0.33225], [-2.360557, -0.806062, -0.663649], [-2.384985, -0.219899, 1.020311]], 'elements': ['C', 'N', 'N', 'N', 'N', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",322.9,na
+cc-1187,"InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3",1187,C2H4N4,-0.29231,-0.02689,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[2.308718, -1.201535, -2.2e-05], [1.411658, -0.600621, -0.000245], [0.187535, -1.120079, 3e-05], [1.412307, 0.752509, 0.000597], [0.149844, 1.113137, -0.000485], [-0.5561, -0.016409, -0.000203], [-2.369802, -0.552304, -0.890794], [-2.343985, 1.002955, -0.002976], [-2.369683, -0.546708, 0.894507], [-2.008382, -0.033798, 0.000197]], 'elements': ['H', 'C', 'N', 'N', 'N', 'N', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",328.4,na
+cc-1188,InChI=1S/F2S2/c1-4(2)3,1188,S2F2,-0.28613,-0.09334,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.541618, 0.139834, 0.0], [-1.150939, 0.990949, 0.0], [0.541618, -1.005141, 1.180288], [0.541618, -1.005141, -1.180288]], 'elements': ['S', 'S', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",-401.41,na
+cc-1189,"InChI=1S/F6P/c1-7(2,3,4,5)6/q-1",1189,PF6-,-0.15664,0.28126,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.637287], [0.0, 1.637287, 0.0], [1.637287, 0.0, 0.0], [0.0, -1.637287, 0.0], [-1.637287, 0.0, 0.0], [0.0, 0.0, -1.637287]], 'elements': ['P', 'F', 'F', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",-2171.0,na
+cc-1190,InChI=1S/BH4.Li/h1H4;/q-1;+1,1190,LiBH4,-0.29292,-0.05355,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.436481], [0.0, 0.0, 0.506557], [0.0, 0.0, 1.704232], [0.0, 1.151143, 0.024143], [0.996919, -0.575571, 0.024143], [-0.996919, -0.575571, 0.024143]], 'elements': ['Li', 'B', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1191,"InChI=1S/C5H5N/c6-3-5-1-4(5)2-5/h4H,1-2H2",1191,C5H5N,-0.26184,0.00947,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.691146, -0.056681, 2.084487], [-1.544641, 1.332422, 1.243346], [-0.981698, 0.401778, 1.141293], [-0.691146, -0.056681, -2.084487], [-1.544641, 1.332422, -1.243346], [-0.981698, 0.401778, -1.141293], [0.0, 0.289907, 0.0], [-1.363998, -1.592591, 0.0], [-1.278958, -0.515018, 0.0], [2.458043, -0.502034, 0.0], [1.347232, -0.152552, 0.0]], 'elements': ['H', 'H', 'C', 'H', 'H', 'C', 'C', 'H', 'C', 'N', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",304.5115,na
+cc-1192,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1,1192,C5H6N+,-0.47857,-0.25782,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.309447], [0.0, 1.190608, 0.666982], [0.0, -1.190608, 0.666982], [0.0, 1.21199, -0.716944], [0.0, -1.21199, -0.716944], [0.0, 0.0, -1.415853], [0.0, 0.0, 2.327438], [0.0, 2.079504, 1.286679], [0.0, -2.079504, 1.286679], [0.0, 2.164025, -1.235371], [0.0, -2.164025, -1.235371], [0.0, 0.0, -2.501518]], 'elements': ['N', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1193,InChI=1S/BH4/h1H4/q-1,1193,BH4-,-0.03233,0.41623,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.71655, 0.71655, 0.71655], [-0.71655, -0.71655, 0.71655], [-0.71655, 0.71655, -0.71655], [0.71655, -0.71655, -0.71655]], 'elements': ['B', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",-77.28,na
+cc-1194,"InChI=1S/CH5N/c1-2/h2H2,1H3/p+1",1194,CH3NH3+,-0.62925,-0.18766,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.804457], [0.0, 0.0, 0.71264], [0.0, -1.03547, -1.144485], [-0.896743, 0.517735, -1.144485], [0.896743, 0.517735, -1.144485], [0.0, 0.956079, 1.090573], [-0.827988, -0.478039, 1.090573], [0.827988, -0.478039, 1.090573]], 'elements': ['C', 'N', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1195,InChI=1S/ClH.Ga/h1H;/q;+1/p-1,1195,GaCl,-0.27031,-0.07273,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.797216], [0.0, 0.0, -1.453746]], 'elements': ['Ga', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1196,InChI=1S/CHBr/c1-2/h1H,1196,CHBr,-0.24362,-0.12341,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.026175, 1.568965, 0.0], [0.026175, -0.319349, 0.0], [-1.073166, 1.763444, 0.0]], 'elements': ['C', 'Br', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1197,InChI=1S/ClP/c1-2,1197,PCl,-0.20042,-0.16804,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.093322], [0.0, 0.0, 0.964696]], 'elements': ['P', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",134.624,135.283
+cc-1198,InChI=1S/ClO2/c1-3-2/q+1,1198,ClOO+,-7.60632,,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.545318, -0.885911, 0.0], [0.0, 0.82096, 0.0], [1.158801, 1.0616, 0.0]], 'elements': ['Cl', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1199,"InChI=1S/C2H3N/c1-2-3/h3H,1H2",1199,H2CCNH,-0.23493,-0.00186,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.037084, -1.254165, 0.0], [0.0, 0.058631, 0.0], [-0.150556, 1.279561, 0.0], [0.058292, -1.805578, 0.933476], [0.058292, -1.805578, -0.933476], [0.714801, 1.827433, 0.0]], 'elements': ['C', 'C', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1200,InChI=1S/NP/c1-2,1200,PN,-0.32577,-0.08361,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.019099], [0.0, 0.0, 0.475579]], 'elements': ['N', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",171.488,172.481
+cc-1201,InChI=1S/B2H4/c1-2/h1-2H2,1201,B2H4,-0.30178,-0.05413,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.820197], [0.0, 0.0, -0.820197], [0.0, 1.015209, 1.461589], [0.0, -1.015209, 1.461589], [1.015209, 0.0, -1.461589], [-1.015209, 0.0, -1.461589]], 'elements': ['B', 'B', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1202,InChI=1S/F2H/c1-3-2/q-1,1202,FHF-,-0.00874,0.51375,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.154454], [0.0, 0.0, -1.154454]], 'elements': ['H', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-713.71,na
+cc-1203,InChI=1S/H2S/h1H2/p+1,1203,H3S+,-0.65597,-0.26511,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.112328], [0.0, 1.156432, -0.599085], [1.001499, -0.578216, -0.599085], [-1.001499, -0.578216, -0.599085]], 'elements': ['S', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1204,"InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2",1204,B4H10,-0.32574,0.00958,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.861967, 0.0, -0.463332], [0.861967, 0.0, -0.463332], [0.0, 1.411918, 0.392135], [0.0, -1.411918, 0.392135], [-1.375281, 0.0, -1.53289], [1.375281, 0.0, -1.53289], [-1.322429, 0.920486, 0.258772], [-1.322429, -0.920486, 0.258772], [1.322429, -0.920486, 0.258772], [1.322429, 0.920486, 0.258772], [0.0, 1.447336, 1.5875], [0.0, 2.435947, -0.216167], [0.0, -1.447336, 1.5875], [0.0, -2.435947, -0.216167]], 'elements': ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1205,InChI=1S/Cl3/c1-3-2/q-1,1205,Cl3-,-0.09691,0.05126,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 2.387699], [0.0, 0.0, -2.387699]], 'elements': ['Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-327.0,na
+cc-1206,InChI=1S/H4N2/c1-2/h1-2H2/p+1,1206,N2H5+,-0.51689,-0.19696,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.04657, -0.661096, 0.0], [-0.04657, 0.789129, 0.0], [0.875363, -1.131713, 0.0], [-0.57502, -0.979861, 0.824056], [-0.57502, -0.979861, -0.824056], [0.463327, 1.097602, -0.829002], [0.463327, 1.097602, 0.829002]], 'elements': ['N', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-1207,InChI=1S/FNS/c1-3-2,1207,FSN,-0.31087,-0.12424,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.433029, 0.0], [1.416736, 0.085512, 0.0], [-1.101905, -0.836338, 0.0]], 'elements': ['S', 'N', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1208,"InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3",1208,C4H6(CH3)2,-0.28395,0.08348,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.089426, 0.407006, 0.0], [0.330012, -1.745098, 0.0], [-0.089426, -0.719604, 1.086236], [-0.089426, -0.719604, -1.086236], [1.221375, 1.201519, 0.0], [-1.292562, 1.347967, 0.0], [1.407876, -1.937043, 0.0], [-0.187653, -2.709357, 0.0], [0.583421, -0.583537, 1.940827], [0.583421, -0.583537, -1.940827], [-1.09754, -0.915387, 1.469167], [-1.09754, -0.915387, -1.469167], [2.096454, 0.540333, 0.0], [-2.23589, 0.788478, 0.0], [1.290573, 1.844376, -0.886902], [1.290573, 1.844376, 0.886902], [-1.288484, 1.996785, 0.885799], [-1.288484, 1.996785, -0.885799]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1210,"InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3",1210,C5H9N,-0.31448,0.03757,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.52595, -0.302057, 0.116046], [-2.597063, -0.702751, -0.085561], [-0.045022, 1.656256, -0.149031], [-0.165279, 1.699519, -1.236748], [-0.811211, 2.291906, 0.304407], [0.935016, 2.067754, 0.108095], [2.321998, -0.423821, 0.081815], [2.470289, -0.406732, 1.168603], [3.000645, -1.176628, -0.333017], [2.630478, 0.549019, -0.315113], [0.871783, -0.762017, -0.276488], [0.739503, -0.754887, -1.365865], [0.642321, -1.780801, 0.057087], [-0.164163, 0.203396, 0.35544], [-0.014193, 0.199556, 1.444783]], 'elements': ['C', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",2.44,28.8
+cc-1211,InChI=1S/Cl3Si/c1-4(2)3/q+1,1211,SiCl3+,-0.55999,-0.32419,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.971061, 0.0], [1.706989, -0.985531, 0.0], [-1.706989, -0.985531, 0.0]], 'elements': ['Si', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1212,InChI=1S/B2H6/c1-3-2-4-1/h1-2H2,1212,B2H6,-0.32865,-0.02966,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.884633, 0.0, 0.0], [-0.884633, 0.0, 0.0], [0.0, 0.0, 0.975547], [0.0, 0.0, -0.975547], [1.462439, 1.041077, 0.0], [1.462439, -1.041077, 0.0], [-1.462439, 1.041077, 0.0], [-1.462439, -1.041077, 0.0]], 'elements': ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",36.6,52.424
+cc-1213,InChI=1S/Al.4H/q-1;;;;,1213,AlH4-,-0.06891,0.24192,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.951521, 0.951521, 0.951521], [-0.951521, -0.951521, 0.951521], [-0.951521, 0.951521, -0.951521], [0.951521, -0.951521, -0.951521]], 'elements': ['Al', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1214,InChI=1S/CH2O/c1-2/h1-2H,1214,HOCH,-0.2127,-0.04568,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.010815, 0.748024, 0.0], [0.010815, -0.572452, 0.0], [-1.090467, 0.96572, 0.0], [0.93906, -0.874252, 0.0]], 'elements': ['C', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1216,InChI=1S/BBr/c1-2,1216,BBr,-0.25441,-0.07038,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.670206], [0.0, 0.0, 0.238601]], 'elements': ['B', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",234.3,na
+cc-1217,InChI=1S/BP/c1-2,1217,BP,-0.25159,-0.19524,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.250541], [0.0, 0.0, 0.416847]], 'elements': ['B', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1218,"InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+",1218,C6H10,-0.2166,-0.01333,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.066466, 3.977839, 0.0], [1.416325, 2.872215, 0.0], [0.332606, 2.968029, 0.0], [-1.54914, 2.033433, 0.0], [-0.46755, 1.891891, 0.0], [1.0802, 0.370303, 0.0], [0.0, 0.512256, 0.0], [-1.894661, -0.373744, 0.0], [-0.81766, -0.553837, 0.0], [-0.877626, -2.49293, 0.871563], [-0.877626, -2.49293, -0.871563], [-0.414549, -2.003941, 0.0], [1.280576, -3.362148, 0.0], [1.575401, -1.858151, -0.885677], [1.575401, -1.858151, 0.885677], [1.090089, -2.283688, 0.0]], 'elements': ['H', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}",54.392,na
+cc-1219,InChI=1S/Ca.S,1219,CaS,-0.17287,-0.11961,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.106239], [0.0, 0.0, -1.382799]], 'elements': ['Ca', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",123.59,na
+cc-1220,InChI=1S/BCl/c1-2,1220,BCl,-0.25968,-0.06568,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.347885], [0.0, 0.0, 0.396437]], 'elements': ['B', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",172.575,169.526
+cc-1221,InChI=1S/BHO/c1-2/h1H,1221,HBO,-0.36015,0.01614,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.60485], [0.0, 0.0, -1.77775], [0.0, 0.0, 0.60025]], 'elements': ['B', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-210.629,-210.0
+cc-1222,InChI=1S/GeO/c1-2,1222,GeO,-0.29936,-0.07953,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.329351], [0.0, 0.0, -1.317406]], 'elements': ['Ge', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1223,"InChI=1S/C2H5N/c1-2-3/h2-3H,1H3",1223,CH3CHNH,-0.25981,0.0051,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.033479, -0.637389, 0.0], [0.0, 0.451055, 0.0], [1.245724, 0.186776, 0.0], [-0.54784, -1.616319, 0.0], [-1.682394, -0.552547, 0.881636], [-1.682394, -0.552547, -0.881636], [-0.400192, 1.477955, 0.0], [1.793629, 1.054034, 0.0]], 'elements': ['C', 'C', 'N', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",24.0,na
+cc-1225,InChI=1S/Al.P,1225,AlP,-0.21198,-0.17693,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.197643], [0.0, 0.0, 1.037957]], 'elements': ['Al', 'P'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1226,InChI=1S/CH2S/c1-2/h1H2/p+1,1226,H2CSH+,-0.60781,-0.37023,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.051298, -0.558046, 0.0], [0.051298, 1.073545, 0.0], [-0.856091, 1.676158, 0.0], [1.018231, 1.576844, 0.0], [-1.290693, -0.765542, 0.0]], 'elements': ['S', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1227,InChI=1S/OS2/c1-3-2,1227,SSO,-0.28513,-0.1572,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.480551, 0.820008, 0.0], [0.0, 0.682718, 0.0], [-0.740275, -1.092721, 0.0]], 'elements': ['O', 'S', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",-56.036,-54.0
+cc-1228,InChI=1S/Br2O/c1-3-2,1228,BrOBr,-0.27255,-0.14533,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.921241], [0.0, 1.568506, -0.105285], [0.0, -1.568506, -0.105285]], 'elements': ['O', 'Br', 'Br'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1229,InChI=1S/2H2O/h2*1H2/p+1,1229,H5O2+,-0.59919,-0.18778,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.032939], [0.0, 1.206603, -0.038681], [0.0, -1.206603, -0.038681], [0.17921, 1.709715, 0.778255], [-0.777112, 1.594877, -0.485274], [-0.17921, -1.709715, 0.778255], [0.777112, -1.594877, -0.485274]], 'elements': ['H', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-1230,InChI=1S/ClFO/c2-1-3,1230,FClO,-0.27318,-0.13296,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.252976, -0.739303, 0.0], [0.0, 0.453333, 0.0], [1.409598, -0.131617, 0.0]], 'elements': ['F', 'Cl', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1231,InChI=1S/CHNO/c2-1-3/h3H/p-1,1231,NCO-,0.01367,0.36962,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.267926], [0.0, 0.0, -0.071745], [0.0, 0.0, 1.163244]], 'elements': ['N', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1232,InChI=1S/C4H4N/c1-2-4-5-3-1/h1-4H/q-1,1232,C4H4N-,0.0305,0.30344,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.236328], [0.0, 1.077984, 0.400069], [0.0, -1.077984, 0.400069], [0.0, 0.709861, -0.952879], [0.0, -0.709861, -0.952879], [0.0, 2.090772, 0.808631], [0.0, -2.090772, 0.808631], [0.0, 1.370663, -1.818919], [0.0, -1.370663, -1.818919]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",na,na
+cc-1233,InChI=1S/S2/c1-2,1233,S2,-0.21842,-0.18462,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.963637], [0.0, 0.0, -0.963637]], 'elements': ['S', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",128.6,128.292
+cc-1234,"InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1",1234,ClO3-,-0.02929,0.26881,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.310488], [0.0, 1.439961, -0.219929], [1.247043, -0.71998, -0.219929], [-1.247043, -0.71998, -0.219929]], 'elements': ['Cl', 'O', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1235,InChI=1S/As2/c1-2,1235,As2,-0.26228,-0.09852,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.048585], [0.0, 0.0, -1.048585]], 'elements': ['As', 'As'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",221.0,na
+cc-1236,InChI=1S/Al.N,1236,AlN,-0.23687,-0.1785,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.630621], [0.0, 0.0, -1.171153]], 'elements': ['Al', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",438.8,438.4
+cc-1237,"InChI=1S/C5N4/c6-1-5(2-7,3-8)4-9",1237,C(CN)4,-0.39572,-0.07339,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.858842, 0.858842, 0.858842], [-0.858842, -0.858842, 0.858842], [-0.858842, 0.858842, -0.858842], [0.858842, -0.858842, -0.858842], [1.527639, 1.527639, 1.527639], [-1.527639, -1.527639, 1.527639], [-1.527639, 1.527639, -1.527639], [1.527639, -1.527639, -1.527639]], 'elements': ['C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '']}",672.8,na
+cc-1238,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-4H,5H2",1238,C6H6O,-0.23717,-0.0707,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.083889, 0.0], [1.272683, 0.349019, 0.0], [1.303295, -1.004125, 0.0], [0.09346, -1.816652, 0.0], [-1.121266, -1.240332, 0.0], [-1.287051, 0.249597, 0.0], [-0.051274, 2.307205, 0.0], [2.178079, 0.94877, 0.0], [2.261478, -1.520185, 0.0], [0.197192, -2.898206, 0.0], [-2.024065, -1.8476, 0.0], [-1.884605, 0.565601, 0.868498], [-1.884605, 0.565601, -0.868498]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1239,InChI=1S/GeH2/h1H2,1239,GeH2,-0.24604,-0.1201,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.066692], [0.0, 1.14127, -1.067068], [0.0, -1.14127, -1.067068]], 'elements': ['Ge', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1240,InChI=1S/CH6N3/c2-1(3)4/h2-4H2/q+1,1240,CH6N3+,-0.48415,-0.1767,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.336889, 0.0], [1.15778, -0.668445, 0.0], [-1.15778, -0.668445, 0.0], [0.835522, 1.86435, 0.215029], [-0.835522, 1.86435, -0.215029], [1.196814, -1.655759, 0.215029], [2.032336, -0.208592, -0.215029], [-2.032336, -0.208592, 0.215029], [-1.196814, -1.655759, -0.215029]], 'elements': ['C', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1242,InChI=1S/N2S2/c1-3-2-4-1,1242,S2N2,-0.28088,-0.0902,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.177044], [0.0, 0.0, -1.177044], [0.0, 1.181107, 0.0], [0.0, -1.181107, 0.0]], 'elements': ['S', 'S', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1243,InChI=1S/Ga.N,1243,GaN,-0.24171,-0.1851,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.346293], [0.0, 0.0, -1.533584]], 'elements': ['Ga', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1244,"InChI=1S/H4O2/c1-3-2/h1H,2H2",1244,H2OH2O,-0.26503,0.04018,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.171658, 0.527482, 0.0], [0.004921, 1.489228, 0.0], [0.004921, -1.400704, 0.0], [0.890863, 1.878755, 0.0], [-0.570629, -1.557213, 0.765715], [-0.570629, -1.557213, -0.765715]], 'elements': ['H', 'O', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1245,InChI=1S/2Na,1245,Na2,-0.13136,-0.05562,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.518971], [0.0, 0.0, -1.518971]], 'elements': ['Na', 'Na'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",142.07,144.587
+cc-1246,InChI=1S/2K,1246,K2,-0.10632,-0.05165,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.985965], [0.0, 0.0, -1.985965]], 'elements': ['K', 'K'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",123.68,na
+cc-1247,InChI=1S/F2.FH/c1-2;/h;1H/p-1,1247,F3-,-0.04273,0.13738,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 0.0, 1.7195], [0.0, 0.0, -1.7195]], 'elements': ['F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1249,"InChI=1S/H3OP/c1-2/h1H,2H2",1249,H2POH,-0.25652,-0.00578,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.038814, -0.576791, 0.0], [0.038814, 1.105364, 0.0], [0.960094, 1.403204, 0.0], [-0.926404, -0.797126, 1.027969], [-0.926404, -0.797126, -1.027969]], 'elements': ['P', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1251,"InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3-",1251,C5H7N,-0.2716,-0.04484,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.767868, -0.112899, -0.081445], [-2.491674, -1.023301, -0.028366], [-0.897381, 1.019389, -0.154444], [-1.361812, 1.953283, -0.460414], [0.414626, 0.96582, 0.133698], [0.980897, 1.892422, 0.039615], [1.189171, -0.245365, 0.558281], [0.522129, -1.110316, 0.638685], [1.596306, -0.061846, 1.56359], [2.353637, -0.558486, -0.399372], [1.984391, -0.790106, -1.403905], [3.043139, 0.290045, -0.480327], [2.923565, -1.421125, -0.038996]], 'elements': ['C', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",114.9763,na
+cc-1252,InChI=1S/3Li.N,1252,Li3N,-0.10757,-0.03383,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.0], [0.0, 1.748291, 0.0], [1.514065, -0.874146, 0.0], [-1.514065, -0.874146, 0.0]], 'elements': ['N', 'Li', 'Li', 'Li'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1254,"InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+",1254,C5H7N,-0.2703,-0.04155,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.46972, 2.802733, 0.0], [-0.818831, 1.837535, 0.0], [1.073188, 0.836965, 0.0], [0.0, 0.66673, 0.0], [-1.599739, -0.681583, 0.0], [-0.515769, -0.573791, 0.0], [-0.052437, -2.445425, 0.870867], [-0.052437, -2.445425, -0.870867], [0.269346, -1.853971, 0.0], [2.264772, -2.701964, 0.0], [2.14574, -1.176552, -0.886774], [2.14574, -1.176552, 0.886774], [1.792456, -1.714603, 0.0]], 'elements': ['N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",119.7461,na
+cc-1255,InChI=1S/HNO4/c2-1(3)5-4/h4H,1255,HOONO2,-0.32559,-0.08224,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.623887, 0.078527, -0.00145], [-0.612849, -0.787603, 0.055345], [-1.746721, 0.017902, -0.138151], [1.608335, -0.606278, -0.014641], [0.446895, 1.263813, 0.003241], [-1.93249, 0.347633, 0.763794]], 'elements': ['N', 'O', 'O', 'O', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1256,InChI=1S/AsN/c1-2,1256,AsN,-0.30931,-0.08951,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.334838], [0.0, 0.0, 0.283147]], 'elements': ['N', 'As'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1257,InChI=1S/H3/c1-2-3-1/q+1,1257,H3+,-1.04982,-0.33786,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.499601, 0.0], [0.432667, -0.2498, 0.0], [-0.432667, -0.2498, 0.0]], 'elements': ['H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1258,"1S/C3H6O/c1-3(2)4/h4H,1H2,2H3",1258,C3H6O,-0.2205,0.04522,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.902647, -1.099785, 0.0], [0.0, 0.097925, 0.0], [0.406959, 1.372855, 0.0], [-1.31577, -0.288679, 0.0], [1.952952, -0.799997, 0.0], [0.710608, -1.722281, 0.882177], [0.710608, -1.722281, -0.882177], [1.462058, 1.617591, 0.0], [-0.295424, 2.203404, 0.0], [-1.872276, 0.507024, 0.0]], 'elements': ['C', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '']}",-38.0,na
+cc-1259,InChI=1S/2Mg,1259,Mg2,-0.17777,-0.04918,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.962787], [0.0, 0.0, -1.962787]], 'elements': ['Mg', 'Mg'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",287.63,288.163
+cc-1261,"InChI=1S/ClF3O/c2-1(3,4)5",1261,ClOF3,-0.36444,-0.15288,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.297801, 0.044557, 0.0], [0.236472, -1.406391, 0.0], [-1.245655, 0.689901, 0.0], [0.236472, 0.238031, 1.728162], [0.236472, 0.238031, -1.728162]], 'elements': ['Cl', 'O', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1262,InChI=1S/C6H8/c1-2-6-4-3-5(1)6/h1-4H2,1262,C6H8,-0.22675,0.04577,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.659572, 0.0], [0.0, -0.659572, 0.0], [1.524429, -0.803202, 0.0], [1.524429, 0.803202, 0.0], [-1.524429, 0.803202, 0.0], [-1.524429, -0.803202, 0.0], [-1.97824, -1.255505, 0.890204], [-1.97824, -1.255505, -0.890204], [-1.97824, 1.255505, 0.890204], [-1.97824, 1.255505, -0.890204], [1.97824, -1.255505, 0.890204], [1.97824, -1.255505, -0.890204], [1.97824, 1.255505, 0.890204], [1.97824, 1.255505, -0.890204]], 'elements': ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",303.7584,na
+cc-1263,"InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3",1263,C4H5NO,-0.26263,-0.00669,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-2.133292, 0.025828, 4.9e-05], [-2.526258, 0.540723, -0.884106], [-2.506915, -1.001031, -3e-05], [-2.526246, 0.540582, 0.884292], [1.486384, 0.575584, 6.3e-05], [1.381691, -0.765729, 3.8e-05], [0.024666, -1.110896, -0.000106], [-0.635428, 0.027558, 2.9e-05], [0.25484, 1.146909, -8.8e-05], [0.004941, 2.197592, -0.000156], [2.49327, 0.968961, 0.000121]], 'elements': ['C', 'H', 'H', 'H', 'C', 'O', 'N', 'C', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",35.64768,na
+cc-1264,"InChI=1S/C2H2O/c1-2-3/h1,3H",1264,HCCOH,-0.24267,0.03801,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.123274, 0.0], [0.081339, 1.326216, 0.0], [-0.169388, -1.182348, 0.0], [0.170459, 2.386586, 0.0], [0.696614, -1.624749, 0.0]], 'elements': ['C', 'C', 'O', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",41.6,na
+cc-1265,InChI=1S/Li.N,1265,LiN,-0.17199,-0.11036,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.296353], [0.0, 0.0, 0.55558]], 'elements': ['Li', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",334.72,na
+cc-1266,InChI=1S/2Al,1266,Al2,-0.13121,-0.09358,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.256875], [0.0, 0.0, -1.256875]], 'elements': ['Al', 'Al'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",,525.9
+cc-1267,InChI=1S/Sc.H,1267,ScH,-0.16615,-0.08496,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.079692], [0.0, 0.0, -1.673539]], 'elements': ['Sc', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1268,"InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2-/m1/s1",1268,CHFClCHFCl,-0.32249,-0.00837,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.223654, 0.7328, 0.400417], [0.223654, -0.7328, 0.400417], [-1.31043, 0.819745, 0.345495], [1.31043, -0.819745, 0.345495], [0.223654, 1.287285, 1.5614], [-0.223654, -1.287285, 1.5614], [0.47818, 1.627084, -0.988271], [-0.47818, -1.627084, -0.988271]], 'elements': ['C', 'C', 'H', 'H', 'F', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1269,"InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2+",1269,CHFClCHClF,-0.32205,-0.02136,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.764951], [0.0, 0.0, 0.764951], [1.015952, 0.0, -1.163224], [-1.015952, 0.0, 1.163224], [-0.683068, -1.08593, -1.211106], [0.683068, 1.08593, 1.211106], [-0.813684, 1.494322, -1.356354], [0.813684, -1.494322, 1.356354]], 'elements': ['C', 'C', 'H', 'H', 'F', 'F', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1270,InChI=1S/ClFO/c1-3-2,1270,ClOF,-0.30601,-0.1217,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.748527, -0.710609, 0.0], [0.0, 0.830782, 0.0], [1.413884, 0.603789, 0.0]], 'elements': ['Cl', 'O', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1271,"InChI=1S/H2N2O/c1-2-3/h(H2,1,3)",1271,NH2NO,-0.2364,-0.04316,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.122237, 0.22295, 0.004144], [-0.146064, -0.510446, 0.002565], [1.019071, 0.147193, -0.032971], [1.012557, 1.161901, 0.069097], [1.854284, -0.402731, 0.110589]], 'elements': ['O', 'N', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1272,InChI=1S/CHS/c1-2/h1H/q-1,1272,HCS-,0.07095,0.1787,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.047914, 1.180227, 0.0], [-1.054098, 1.461154, 0.0], [0.047914, -0.533907, 0.0]], 'elements': ['C', 'H', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1273,InChI=1S/CHS/c1-2/h1H/q+1,1273,HCS+,-0.65121,-0.37447,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.984123], [0.0, 0.0, -2.0706], [0.0, 0.0, 0.498459]], 'elements': ['C', 'H', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1274,InChI=1S/BrH2/h1H2/q+1,1274,H2Br+,-0.62283,-0.31279,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.05473], [0.0, 1.05329, -0.95777], [0.0, -1.05329, -0.95777]], 'elements': ['Br', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1275,InChI=1S/N2/c1-2/p+1,1275,NNH+,-0.81101,-0.3885,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.655674], [0.0, 0.0, -0.443693], [0.0, 0.0, -1.483868]], 'elements': ['N', 'N', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1276,InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1,1276,C3H3N2-,0.01357,0.29183,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.093723], [0.0, 1.155877, 0.393609], [0.0, -1.155877, 0.393609], [0.0, 0.695616, -0.897699], [0.0, -0.695616, -0.897699], [0.0, 0.0, 2.184093], [0.0, 1.383754, -1.742285], [0.0, -1.383754, -1.742285]], 'elements': ['C', 'N', 'N', 'C', 'C', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1277,InChI=1S/Be.N/q;-1,1277,BeN-,0.05164,0.11135,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.915683], [0.0, 0.0, 0.523247]], 'elements': ['Be', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1278,InChI=1S/Be.N/q+1;,1278,BeN+,-0.54075,-0.47432,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.011105], [0.0, 0.0, 0.577774]], 'elements': ['Be', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1279,InChI=1S/C2H6N2O2/c1-3(5)4(2)6/h1-2H3/b4-3+,1279,C2H6N2O2,-0.20348,-0.0459,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.654875, 0.0], [0.0, -0.654875, 0.0], [-1.078417, 1.323522, 0.0], [1.078417, -1.323522, 0.0], [1.32671, 1.290854, 0.0], [-1.32671, -1.290854, 0.0], [1.135419, 2.36123, 0.0], [1.882384, 0.974954, 0.886298], [1.882384, 0.974954, -0.886298], [-1.135419, -2.36123, 0.0], [-1.882384, -0.974954, 0.886298], [-1.882384, -0.974954, -0.886298]], 'elements': ['N', 'N', 'O', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '']}",65.898,na
+cc-1281,InChI=1S/H3NO/c1-2/h1H3,1281,NH3O,-0.18647,0.02355,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.525522], [0.0, 0.0, 0.818961], [0.0, 0.9528, -0.957677], [0.825149, -0.4764, -0.957677], [-0.825149, -0.4764, -0.957677]], 'elements': ['N', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1282,InChI=1S/Al.Ga,1282,AlGa,-0.12977,-0.09229,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.914467], [0.0, 0.0, 0.802841]], 'elements': ['Al', 'Ga'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1283,InChI=1S/Al.Na,1283,NaAl,-0.12712,-0.06958,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.703942], [0.0, 0.0, 1.441797]], 'elements': ['Na', 'Al'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1284,InChI=1S/BrNO3/c1-5-2(3)4,1284,BrONO2,-0.30561,-0.12778,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.156124, -0.544479, 0.0], [0.0, 0.915841, 0.0], [1.427345, 0.562406, 0.0], [2.079528, 1.572732, 0.0], [1.72959, -0.598584, 0.0]], 'elements': ['Br', 'O', 'N', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1285,InChI=1S/ClH2/h1H2/q+1,1285,H2Cl+,-0.68072,-0.30667,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.092546], [0.0, 0.976722, -0.786641], [0.0, -0.976722, -0.786641]], 'elements': ['Cl', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1286,InChI=1S/H2Se/h1H2/p+1,1286,H3Se+,-0.63412,-0.27044,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.068526], [0.0, 1.230952, -0.776632], [1.066035, -0.615476, -0.776632], [-1.066035, -0.615476, -0.776632]], 'elements': ['Se', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1287,InChI=1S/Sc.3H,1287,ScH3,-0.26976,-0.1016,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.026323], [0.0, 1.804886, -0.184263], [1.563077, -0.902443, -0.184263], [-1.563077, -0.902443, -0.184263]], 'elements': ['Sc', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1289,"InChI=1S/CH4N3/c1-3-4-2/h3H,1H3/q+1",1289,CH3NHN2+,-0.54364,-0.31457,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.5728, -0.371778, 0.01357], [0.403756, 0.560449, -0.052431], [-0.789126, 0.105297, 0.008464], [-1.822692, -0.325625, 0.004547], [1.737939, -0.69521, 1.043676], [1.38154, -1.215942, -0.650372], [2.421164, 0.203927, -0.357958], [0.478992, 1.557052, 0.159177]], 'elements': ['C', 'N', 'N', 'N', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1290,InChI=1S/CH4Si/c1-2/h1-2H2,1290,CH2SiH2,-0.22761,-0.03717,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.158236], [0.0, 0.0, 0.552235], [0.0, 0.917514, -1.740128], [0.0, -0.917514, -1.740128], [0.0, 1.24638, 1.349192], [0.0, -1.24638, 1.349192]], 'elements': ['C', 'Si', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1291,"InChI=1S/C2H3N/c1-2-3/h1H,3H2",1291,HCCNH2,-0.21619,0.06222,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.045858, 1.370129, 0.0], [0.0, 0.161577, 0.0], [0.123027, -1.191518, 0.0], [-0.10599, 2.432869, 0.0], [-0.240024, -1.641243, 0.83494], [-0.240024, -1.641243, -0.83494]], 'elements': ['C', 'C', 'N', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1292,InChI=1S/CH2N/c1-2/h1-2H/q+1,1292,HCNH+,-0.70638,-0.30536,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.603036], [0.0, 0.0, 0.536068], [0.0, 0.0, -1.687813], [0.0, 0.0, 1.553554]], 'elements': ['C', 'N', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1293,InChI=1S/CH2O2/c1-3-2/h1H2,1293,H2COO,-0.24195,-0.08896,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.458408, 0.0], [1.072805, -0.212248, 0.0], [1.017141, -1.297093, 0.0], [1.986971, 0.369893, 0.0], [-1.180118, -0.183321, 0.0]], 'elements': ['O', 'C', 'H', 'H', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1294,"InChI=1S/CH3B/c1-2/h2H,1H2",1294,CH2BH,-0.22239,-0.04424,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.59235], [0.0, 0.0, -0.789418], [0.0, 0.917372, 1.179036], [0.0, -0.917372, 1.179036], [0.0, 0.0, -1.965085]], 'elements': ['C', 'B', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1295,InChI=1S/N2S/c1-2-3,1295,NNS,-0.28326,-0.05838,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.719143], [0.0, 0.0, -0.585961], [0.0, 0.0, 1.008483]], 'elements': ['N', 'N', 'S'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1296,"InChI=1S/CH5P/c1-2/h2H2,1H3/p+1",1296,CH3PH3+,-0.62045,-0.19761,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.227706], [0.0, 0.0, 0.586224], [0.0, -1.032607, -1.589603], [-0.894264, 0.516304, -1.589603], [0.894264, 0.516304, -1.589603], [0.0, 1.297404, 1.113895], [-1.123585, -0.648702, 1.113895], [1.123585, -0.648702, 1.113895]], 'elements': ['C', 'P', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1297,InChI=1S/C4F4/c5-1-2(6)4(8)3(1)7,1297,C4F4,-0.20942,-0.07706,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.113052, 0.773163, 0.665636], [-0.113052, -0.773163, 0.665636], [-0.113052, -0.773163, -0.665636], [0.113052, 0.773163, -0.665636], [-0.113052, 1.671828, 1.609847], [0.113052, -1.671828, 1.609847], [0.113052, -1.671828, -1.609847], [-0.113052, 1.671828, -1.609847]], 'elements': ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1299,InChI=1S/N2O2/c3-1-2-4,1299,ONNO,-0.21136,-0.12549,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.9904, 0.609101], [0.0, -0.9904, 0.609101], [0.0, 1.196437, -0.532963], [0.0, -1.196437, -0.532963]], 'elements': ['N', 'N', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1301,"InChI=1S/C6H8/c1-3-5-6-4-2/h3-4H,1-2H3/b4-3-",1301,C6H8,-0.21531,-0.03303,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 2.214368, 1.640199], [0.881743, 3.474941, 0.747438], [-0.881743, 3.474941, 0.747438], [0.0, -2.214368, 1.640199], [0.881743, -3.474941, 0.747438], [-0.881743, -3.474941, 0.747438], [0.0, 2.820106, 0.730059], [0.0, -2.820106, 0.730059], [0.0, 2.479628, -1.462811], [0.0, -2.479628, -1.462811], [0.0, -0.635304, -0.504212], [0.0, 0.635304, -0.504212], [0.0, 1.956349, -0.504558], [0.0, -1.956349, -0.504558]], 'elements': ['H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'C'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}",264.8472,na
+cc-1303,"InChI=1S/CH3P/c1-2/h2H,1H2",1303,CH2PH,-0.27028,-0.06242,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.056439, 1.075765, 0.0], [0.056439, -0.598766, 0.0], [-0.827775, 1.708449, 0.0], [1.005959, 1.607818, 0.0], [-1.363405, -0.789359, 0.0]], 'elements': ['C', 'P', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",,-281.829
+cc-1304,InChI=1S/C2H4O2/c1-3-2-4-1/h1-2H2,1304,C2H4O2,-0.25163,0.05074,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.981466, 0.0, 0.0], [0.981466, 0.0, 0.0], [0.0, 1.03794, 0.0], [0.0, -1.03794, 0.0], [-1.608227, 0.0, 0.904358], [1.608227, 0.0, 0.904358], [-1.608227, 0.0, -0.904358], [1.608227, 0.0, -0.904358]], 'elements': ['C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1306,"InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3",1306,C4H7NO,-0.28224,0.0092,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.920065, 2.555868, 0.0], [-1.233869, 1.070303, 0.0], [0.0, 0.356734, 0.0], [-0.188299, -1.037606, 0.0], [1.122954, -1.703337, 0.0], [2.142273, -2.256238, 0.0], [-1.847668, 3.138347, 0.0], [-0.339125, 2.824978, 0.887476], [-0.339125, 2.824978, -0.887476], [-1.825975, 0.794118, -0.888554], [-1.825975, 0.794118, 0.888554], [-0.751184, -1.374054, -0.887459], [-0.751184, -1.374054, 0.887459]], 'elements': ['C', 'C', 'O', 'C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}",-69.5,na
+cc-1307,InChI=1S/ClNO2/c1-4-2-3,1307,ClONO,-0.31953,-0.12157,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-1.251414, -0.341037, 0.0], [0.0, 0.924776, 0.0], [1.299458, 0.510386, 0.0], [1.522228, -0.64666, 0.0]], 'elements': ['Cl', 'O', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1308,InChI=1S/CHO/c1-2/h2H/q+1,1308,COH+,-0.69934,-0.36984,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.765621], [0.0, 0.0, 0.399177], [0.0, 0.0, 1.400307]], 'elements': ['C', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1310,InChI=1S/KrH/h1H/q+1,1310,KrH+,-0.71976,-0.35721,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.039328], [0.0, 0.0, -1.415813]], 'elements': ['Kr', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1311,InChI=1S/N2O/c1-2-3/p+1,1311,NNOH+,-0.68528,-0.36111,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.225644, 1.267137, 0.0], [0.0, 0.176888, 0.0], [0.069071, -1.091401, 0.0], [1.026944, -1.376969, 0.0]], 'elements': ['N', 'N', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1312,InChI=1S/CH3BO/c1-2-3/h1H3,1312,CH3BO,-0.33435,0.04143,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.296334], [0.0, 0.0, 0.241909], [0.0, 0.0, 1.452117], [0.0, 1.024522, -1.682824], [0.887262, -0.512261, -1.682824], [-0.887262, -0.512261, -1.682824]], 'elements': ['C', 'B', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1313,InChI=1S/Be.Mg,1313,BeMg,-0.17819,-0.05938,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -2.369525], [0.0, 0.0, 0.789842]], 'elements': ['Be', 'Mg'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '']}",na,na
+cc-1314,InChI=1S/CHNO/c1-2-3/h3H/p-1,1314,CNO-,0.02218,0.31971,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.144025], [0.0, 0.0, -1.337523], [0.0, 0.0, 1.129164]], 'elements': ['N', 'C', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1315,"InChI=1S/CH4S/c1-2/h2H,1H3/p+1",1315,CH3SH2+,-0.59021,-0.23492,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.06291, 1.212085, 0.0], [0.06291, -0.634828, 0.0], [-0.957154, 1.595971, 0.0], [0.610725, 1.51608, 0.894485], [0.610725, 1.51608, -0.894485], [-0.824155, -0.871697, -0.996643], [-0.824155, -0.871697, 0.996643]], 'elements': ['C', 'S', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-1316,InChI=1S/BrNO2/c1-4-2-3,1316,BrONO,-0.29204,-0.11035,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.725551, -0.815764, 0.0], [0.0, 0.900327, 0.0], [1.479163, 0.837954, 0.0], [1.880018, 1.935428, 0.0]], 'elements': ['Br', 'O', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1318,InChI=1S/FNO2/c1-4-2-3,1318,FONO,-0.3212,-0.11233,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.323208, 0.346471, 0.0], [0.0, 0.904579, 0.0], [-0.994207, -0.098252, 0.0], [-0.618678, -1.208389, 0.0]], 'elements': ['F', 'O', 'N', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1319,InChI=1S/HN2O/c1-2-3/h1H/q+1,1319,HNNO+,-0.66496,-0.3902,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.689864, -0.872846, 0.0], [0.0, 0.047127, 0.0], [-0.818215, 0.845679, 0.0], [1.716673, -0.9854, 0.0]], 'elements': ['N', 'N', 'O', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1321,"InChI=1S/CH2F3P/c1-5(2,3)4/h1H2",1321,PF3CH2,-0.23575,0.01844,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[-0.023436, 0.122217, 0.0], [-0.494446, 1.671404, 0.0], [1.47268, -0.42023, 0.0], [-0.494446, -0.694941, 1.253859], [-0.494446, -0.694941, -1.253859], [-0.517931, 2.214668, -0.935897], [-0.517931, 2.214668, 0.935897]], 'elements': ['P', 'C', 'F', 'F', 'F', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '']}",na,na
+cc-1322,InChI=1S/OP2/c1-3-2,1322,PPO,-0.27814,-0.10416,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.465694], [0.0, 0.0, -0.437573], [0.0, 0.0, -1.927726]], 'elements': ['P', 'P', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1323,InChI=1S/CH2.Zn/h1H2;,1323,ZnCH2,-0.19318,-0.10541,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.435701], [0.0, 0.0, -1.484386], [0.0, 0.912751, -2.082362], [0.0, -0.912751, -2.082362]], 'elements': ['Zn', 'C', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '']}",na,na
+cc-1325,"InChI=1S/CH3Cl3Si/c2-1(3,4)5/h5H3",1325,SiH3CCl3,-0.30649,-0.05424,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 1.884457], [0.0, 0.0, -0.045374], [0.0, -1.412298, 2.328603], [1.223086, 0.706149, 2.328603], [-1.223086, 0.706149, 2.328603], [0.0, 1.703092, -0.64894], [1.474921, -0.851546, -0.64894], [-1.474921, -0.851546, -0.64894]], 'elements': ['Si', 'C', 'H', 'H', 'H', 'Cl', 'Cl', 'Cl'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1326,InChI=1S/N2O3/c3-1-5-2-4,1326,ONONO,-0.2982,-0.1233,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.453258], [0.0, 1.172404, -0.457188], [0.0, -1.172404, -0.457188], [0.0, 2.156123, 0.17341], [0.0, -2.156123, 0.17341]], 'elements': ['O', 'N', 'N', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1327,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1",1327,(CH3)2NH2+,-0.60427,-0.1682,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.541617], [0.0, 1.268966, -0.276788], [0.0, -1.268966, -0.276788], [0.818198, 0.0, 1.162438], [-0.818198, 0.0, 1.162438], [0.0, 2.123458, 0.401234], [0.0, -2.123458, 0.401234], [0.895313, 1.275759, -0.899301], [-0.895313, 1.275759, -0.899301], [-0.895313, -1.275759, -0.899301], [0.895313, -1.275759, -0.899301]], 'elements': ['N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1328,InChI=1S/CN2/c1-2-3-1,1328,CN2,-0.3182,-0.12712,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.866917], [0.0, 0.641952, -0.371536], [0.0, -0.641952, -0.371536]], 'elements': ['C', 'N', 'N'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1329,"InChI=1S/CH3NO2/c2-1(3)4/h(H3,2,3,4)/p+1",1329,NH2COOH2+,-0.54844,-0.22257,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.006548, 0.0], [1.301241, -0.070057, 0.0], [-0.822445, -1.018442, 0.0], [-0.519686, 1.19419, 0.0], [-0.507463, -1.981813, 0.0], [-1.824766, -0.848114, 0.0], [0.160774, 1.898383, 0.0], [1.676124, -0.971713, 0.0]], 'elements': ['C', 'O', 'N', 'O', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '']}",na,na
+cc-1330,"InChI=1S/CH3BO/c1-2-3/h3H,1H2",1330,CH2BOH,-0.19908,0.01782,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0403, 1.391389, 0.0], [0.0403, 0.002994, 0.0], [0.0403, -1.322564, 0.0], [0.0403, 1.967525, 0.920885], [0.0403, 1.967525, -0.920885], [-0.84631, -1.717842, 0.0]], 'elements': ['C', 'B', 'O', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '']}",na,na
+cc-1331,"InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",1331,MgCO3,-0.2244,-0.15763,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -0.703462], [0.0, 0.0, -1.911869], [0.0, 0.0, 1.536823], [0.0, 1.143263, 0.067116], [0.0, -1.143263, 0.067116]], 'elements': ['C', 'O', 'Mg', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1332,"InChI=1S/CH2O3.Be/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",1332,BeCO3,-0.2899,-0.12624,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, 0.336103], [0.0, 0.0, 1.527828], [0.0, 0.0, -1.484114], [0.0, 1.108815, -0.518924], [0.0, -1.108815, -0.518924]], 'elements': ['C', 'O', 'Be', 'O', 'O'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '']}",na,na
+cc-1333,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1",1333,CH3CH2NH3+,-0.55258,-0.17483,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[1.18007, -0.364748, 0.0], [0.0, 0.613628, 0.0], [-1.318816, -0.139391, 0.0], [2.085137, 0.12248, 0.0], [1.155976, -0.975011, 0.827007], [1.155976, -0.975011, -0.827007], [0.13123, 1.23448, 0.888933], [0.13123, 1.23448, -0.888933], [-2.133375, 0.591007, 0.0], [-1.436882, -0.762305, -0.89321], [-1.436882, -0.762305, 0.89321]], 'elements': ['N', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1334,InChI=1S/CFN/c1-3-2,1334,CNF,-0.34349,-0.02175,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 0.0, -1.399874], [0.0, 0.0, -0.215009], [0.0, 0.0, 1.100478]], 'elements': ['C', 'N', 'F'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '']}",na,na
+cc-1335,"InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2/p+1",1335,C4H6N+,-0.46299,-0.27316,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.147754, 0.0], [-1.094229, 0.442606, 0.0], [1.172102, 0.329293, 0.0], [-0.722841, -0.992982, 0.0], [0.776661, -0.953117, 0.0], [0.027501, 2.166793, 0.0], [-2.080577, 0.892175, 0.0], [2.147018, 0.795583, 0.0], [-1.150563, -1.509389, 0.875202], [1.417032, -1.824851, 0.0], [-1.150563, -1.509389, -0.875202]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na
+cc-1336,"InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2/p+1",1336,C4H6N+,-0.48413,-0.27972,"{'lattice_mat': [[15, 0, 0], [0, 15, 0], [0, 0, 15]], 'coords': [[0.0, 1.139334, 0.0], [-1.17104, 0.26421, 0.0], [1.104063, 0.433623, 0.0], [-0.549014, -1.090016, 0.0], [0.804058, -0.971334, 0.0], [-0.044996, 2.154041, 0.0], [-1.790657, 0.454281, 0.887523], [2.080254, 0.908181, 0.0], [-1.127847, -2.006151, 0.0], [1.545499, -1.758865, 0.0], [-1.790657, 0.454281, -0.887523]], 'elements': ['N', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'abc': [15.0, 15.0, 15.0], 'angles': [90.0, 90.0, 90.0], 'cartesian': True, 'props': ['', '', '', '', '', '', '', '', '', '', '']}",na,na