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|
# Computer generated code! Hands off!
# Generated: 2011-08-30
from numpy import array
data = {'B': {'charges': None,
'database': 'TM1R2006',
'magmoms': [1.0],
'name': 'B',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'B'},
'C': {'charges': None,
'database': 'TM1R2006',
'magmoms': [2.0],
'name': 'C',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'C'},
'Cl': {'charges': None,
'database': 'TM1R2006',
'magmoms': [1.0],
'name': 'Cl',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Cl'},
'Co': {'charges': None,
'database': 'TM1R2006',
'magmoms': [3.0],
'name': 'Co',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Co'},
'Co(CO)3(NO)': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'C3CoO4N',
'positions': array([[ 0. , 0. , 0.122333],
[ 0. , 0. , 1.78519 ],
[ 0. , 1.629018, -0.666179],
[ 1.410771, -0.814509, -0.666179],
[-1.410771, -0.814509, -0.666179],
[ 0. , 0. , 2.94736 ],
[ 0. , 2.677027, -1.141125],
[ 2.318373, -1.338513, -1.141125],
[-2.318373, -1.338513, -1.141125]]),
'symbols': 'CoNCCCOOOO'},
'CoH(CO)4': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'HC4CoO4',
'positions': array([[ 0.169633, -0.068726, 0. ],
[ 1.547021, -0.624911, 0. ],
[ 1.098898, 1.466351, 0. ],
[ 0.100109, -0.996887, 1.534435],
[ 0.100109, -0.996887, -1.534435],
[-1.49914 , 0.607866, 0. ],
[ 1.738941, 2.42264 , 0. ],
[ 0.104467, -1.606465, 2.510398],
[ 0.104467, -1.606465, -2.510398],
[-2.563745, 1.040021, 0. ]]),
'symbols': 'CoHCCCCOOOO'},
'Cr': {'charges': None,
'database': 'TM1R2006',
'magmoms': [6.0],
'name': 'Cr',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Cr'},
'Cr(C6H6)(CO)3': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'CrC9O3H6',
'positions': array([[ 0. , 0. , 0.079343],
[ 0.669399, 1.249046, -1.636118],
[ 1.41734 , 0.054603, -1.638444],
[ 0.747006, -1.20424 , -1.636118],
[-0.661382, -1.254754, -1.638444],
[-1.416405, -0.044806, -1.636118],
[-0.755958, 1.200151, -1.638444],
[ 1.179092, 2.209631, -1.595473],
[ 2.504054, 0.091803, -1.599339],
[ 1.324051, -2.125939, -1.595473],
[-1.172524, -2.214476, -1.599339],
[-2.503143, -0.083692, -1.595473],
[-1.33153 , 2.122673, -1.599339],
[ 0.012121, 1.481385, 1.178868],
[-1.288978, -0.730195, 1.178868],
[ 1.276857, -0.75119 , 1.178868],
[ 0.020703, 2.420708, 1.866466],
[-2.106746, -1.192425, 1.866466],
[ 2.086043, -1.228283, 1.866466]]),
'symbols': 'CrCCCCCCHHHHHHCCCOOO'},
'Cr(C6H6)2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'CrC12H12',
'positions': array([[ 0. , 0. , 0. ],
[ 0. , 1.421155, 1.619206],
[-1.230757, 0.710578, 1.619206],
[-1.230757, -0.710578, 1.619206],
[ 0. , -1.421155, 1.619206],
[ 1.230757, -0.710578, 1.619206],
[ 1.230757, 0.710578, 1.619206],
[ 0. , 1.421155, -1.619206],
[ 1.230757, 0.710578, -1.619206],
[ 1.230757, -0.710578, -1.619206],
[ 0. , -1.421155, -1.619206],
[-1.230757, -0.710578, -1.619206],
[-1.230757, 0.710578, -1.619206],
[ 0. , 2.511301, 1.57524 ],
[-2.17485 , 1.25565 , 1.57524 ],
[-2.17485 , -1.25565 , 1.57524 ],
[ 0. , -2.511301, 1.57524 ],
[ 2.17485 , -1.25565 , 1.57524 ],
[ 2.17485 , 1.25565 , 1.57524 ],
[ 0. , 2.511301, -1.57524 ],
[ 2.17485 , 1.25565 , -1.57524 ],
[ 2.17485 , -1.25565 , -1.57524 ],
[ 0. , -2.511301, -1.57524 ],
[-2.17485 , -1.25565 , -1.57524 ],
[-2.17485 , 1.25565 , -1.57524 ]]),
'symbols': 'CrCCCCCCCCCCCCHHHHHHHHHHHH'},
'Cr(NO)4': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'CrO4N4',
'positions': array([[ 0. , 0. , 0. ],
[ 1.006462, 1.006462, 1.006462],
[-1.006462, -1.006462, 1.006462],
[-1.006462, 1.006462, -1.006462],
[ 1.006462, -1.006462, -1.006462],
[ 1.681869, 1.681869, 1.681869],
[-1.681869, -1.681869, 1.681869],
[-1.681869, 1.681869, -1.681869],
[ 1.681869, -1.681869, -1.681869]]),
'symbols': 'CrNNNNOOOO'},
'CrO2(NO3)2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'CrO8N2',
'positions': array([[ 0. , 0. , 0.831366],
[-1.274141, 0.115328, 1.750816],
[ 1.274141, -0.115328, 1.750816],
[-0.012757, 1.823831, 0.190162],
[ 0.012757, -1.823831, 0.190162],
[ 0.864925, 1.702663, -0.832149],
[-0.864925, -1.702663, -0.832149],
[ 1.276969, 0.51347 , -0.956167],
[-1.276969, -0.51347 , -0.956167],
[ 1.162006, 2.65268 , -1.497278],
[-1.162006, -2.65268 , -1.497278]]),
'symbols': 'CrOOOONNOOOO'},
'CrO2Cl2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'CrO2Cl2',
'positions': array([[ 0. , 0. , 0.357011],
[ 0. , 1.282258, 1.269789],
[ 0. , -1.282258, 1.269789],
[ 1.75172 , 0. , -0.849556],
[-1.75172 , 0. , -0.849556]]),
'symbols': 'CrOOClCl'},
'CrO2F2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'CrO2F2',
'positions': array([[ 0. , 0. , 0.051762],
[ 0. , 1.274503, 0.97249 ],
[ 0. , -1.274503, 0.97249 ],
[ 1.413706, 0. , -0.933452],
[-1.413706, 0. , -0.933452]]),
'symbols': 'CrOOFF'},
'Cu': {'charges': None,
'database': 'TM1R2006',
'magmoms': [1.0],
'name': 'Cu',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Cu'},
'Cu(acac)2': {'charges': None,
'database': 'TM1R2006',
'magmoms': array([ 0., 0., 0., 0., 0., 0., 0., 1., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0.]),
'name': 'H14C10CuO4',
'positions': array([[-4.354988, 0. , 0. ],
[-3.26715 , 0. , 0. ],
[-2.607363, 1.242531, 0. ],
[-1.338538, 1.410816, 0. ],
[-3.420342, 2.520011, 0. ],
[-3.157321, 3.118553, 0.883267],
[-4.498751, 2.327325, 0. ],
[ 0. , 0. , 0. ],
[ 4.354988, 0. , 0. ],
[ 3.26715 , 0. , 0. ],
[ 2.607363, -1.242531, 0. ],
[-2.607363, -1.242531, 0. ],
[ 2.607363, 1.242531, 0. ],
[ 1.338538, -1.410816, 0. ],
[-1.338538, -1.410816, 0. ],
[ 1.338538, 1.410816, 0. ],
[ 3.420342, -2.520011, 0. ],
[-3.420342, -2.520011, 0. ],
[ 3.420342, 2.520011, 0. ],
[ 3.157321, -3.118553, 0.883267],
[-3.157321, -3.118553, -0.883267],
[ 3.157321, 3.118553, -0.883267],
[-3.157321, 3.118553, -0.883267],
[ 3.157321, -3.118553, -0.883267],
[-3.157321, -3.118553, 0.883267],
[ 3.157321, 3.118553, 0.883267],
[ 4.498751, -2.327325, 0. ],
[-4.498751, -2.327325, 0. ],
[ 4.498751, 2.327325, 0. ]]),
'symbols': 'HCCOCHHCuHCCCCOOOCCCHHHHHHHHHH'},
'CuCN': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'CCuN',
'positions': array([[ 0. , 0. , 0.758411],
[ 0. , 0. , -1.061968],
[ 0. , 0. , -2.231729]]),
'symbols': 'CuCN'},
'CuMe': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H3CCu',
'positions': array([[ 0. , 0. , 0.475856],
[ 0. , 0. , -1.418944],
[ 0. , 1.042163, -1.762057],
[ 0.90254 , -0.521081, -1.762057],
[-0.90254 , -0.521081, -1.762057]]),
'symbols': 'CuCHHH'},
'F': {'charges': None,
'database': 'TM1R2006',
'magmoms': [1.0],
'name': 'F',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'F'},
'Fe': {'charges': None,
'database': 'TM1R2006',
'magmoms': [4.0],
'name': 'Fe',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Fe'},
'Fe(C5Me5)(P5)': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'P5C10FeH15',
'positions': array([[ 0.00000000e+00, 0.00000000e+00, 8.94940000e-02],
[ 3.78124000e-01, 1.16439800e+00, -1.63229800e+00],
[ 1.22425500e+00, 2.01000000e-04, -1.63229800e+00],
[ 3.78507000e-01, -1.16427400e+00, -1.63229800e+00],
[ -9.90325000e-01, -7.19762000e-01, -1.63229800e+00],
[ -9.90561000e-01, 7.19436000e-01, -1.63229800e+00],
[ -4.13627000e-01, 1.76865100e+00, 1.62799200e+00],
[ -1.80990500e+00, 1.53161000e-01, 1.62799200e+00],
[ -7.04956000e-01, -1.67399300e+00, 1.62799200e+00],
[ 1.37421900e+00, -1.18774500e+00, 1.62799200e+00],
[ 1.55427000e+00, 9.39926000e-01, 1.62799200e+00],
[ 8.40577000e-01, 2.58578700e+00, -1.71656500e+00],
[ 2.71898200e+00, -3.84000000e-04, -1.71656500e+00],
[ 8.39847000e-01, -2.58602400e+00, -1.71656500e+00],
[ -2.19992800e+00, -1.59786700e+00, -1.71656500e+00],
[ -2.19947700e+00, 1.59848800e+00, -1.71656500e+00],
[ 1.42717000e-01, 3.26911600e+00, -1.21693800e+00],
[ 3.15321600e+00, 8.74481000e-01, -1.21693800e+00],
[ 1.80607800e+00, -2.72865800e+00, -1.21693800e+00],
[ -2.03699900e+00, -2.56088400e+00, -1.21693800e+00],
[ -3.06501200e+00, 1.14594400e+00, -1.21693800e+00],
[ 1.82549400e+00, 2.71840500e+00, -1.25219600e+00],
[ 3.14946500e+00, -8.96115000e-01, -1.25219600e+00],
[ 1.20982000e-01, -3.27223400e+00, -1.25219600e+00],
[ -3.07469400e+00, -1.12623700e+00, -1.25219600e+00],
[ -2.02124800e+00, 2.57618200e+00, -1.25219600e+00],
[ 9.22453000e-01, 2.89959200e+00, -2.76981700e+00],
[ 3.04273000e+00, 1.87180000e-02, -2.76981700e+00],
[ 9.58057000e-01, -2.88802400e+00, -2.76981700e+00],
[ -2.45061800e+00, -1.80361500e+00, -2.76981700e+00],
[ -2.47262300e+00, 1.77332800e+00, -2.76981700e+00]]),
'symbols': 'FeCCCCCPPPPPCCCCCHHHHHHHHHHHHHHH'},
'Fe(CO)2(NO)2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'C2FeO4N2',
'positions': array([[ 0.00000000e+00, 0.00000000e+00, 1.30071000e-01],
[ -1.38784900e+00, -8.20000000e-05, -1.04825300e+00],
[ 1.38784900e+00, 8.20000000e-05, -1.04825300e+00],
[ -8.00000000e-06, 1.46363300e+00, 9.39560000e-01],
[ 8.00000000e-06, -1.46363300e+00, 9.39560000e-01],
[ -2.28772400e+00, -1.13000000e-04, -1.76703100e+00],
[ 2.28772400e+00, 1.13000000e-04, -1.76703100e+00],
[ 1.52000000e-04, 2.47483300e+00, 1.51974100e+00],
[ -1.52000000e-04, -2.47483300e+00, 1.51974100e+00]]),
'symbols': 'FeCCNNOOOO'},
'Fe(CO)3(tmm)': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H6C7FeO3',
'positions': array([[ 0. , 0. , 0.015198],
[ 0. , 0. , -1.938396],
[ 0. , -1.394127, -1.614155],
[-1.207349, 0.697064, -1.614155],
[ 1.207349, 0.697064, -1.614155],
[-0.922915, -1.965174, -1.708739],
[ 0.922915, -1.965174, -1.708739],
[-1.240433, 1.781855, -1.708739],
[-2.163348, 0.183319, -1.708739],
[ 2.163348, 0.183319, -1.708739],
[ 1.240433, 1.781855, -1.708739],
[ 0. , 1.558543, 0.88711 ],
[ 1.349738, -0.779272, 0.88711 ],
[-1.349738, -0.779272, 0.88711 ],
[ 0. , 2.572496, 1.441607],
[ 2.227847, -1.286248, 1.441607],
[-2.227847, -1.286248, 1.441607]]),
'symbols': 'FeCCCCHHHHHHCCCOOO'},
'Fe(CO)4(C2H4)': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H4C6FeO4',
'positions': array([[ 0. , 0. , 0.035592],
[ 0. , 0.705223, 2.059376],
[ 0. , -0.705223, 2.059376],
[ 1.804574, 0. , 0.077246],
[-1.804574, 0. , 0.077246],
[ 0. , 1.494469, -0.957308],
[ 0. , -1.494469, -0.957308],
[ 2.956769, 0. , 0.103947],
[-2.956769, 0. , 0.103947],
[ 0. , 2.448186, -1.609889],
[ 0. , -2.448186, -1.609889],
[-0.914881, 1.25654 , 2.273583],
[ 0.914881, 1.25654 , 2.273583],
[ 0.914881, -1.25654 , 2.273583],
[-0.914881, -1.25654 , 2.273583]]),
'symbols': 'FeCCCCCCOOOOHHHH'},
'Fe(CO)5': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'C5FeO5',
'positions': array([[ 0. , 0. , 0. ],
[ 0. , 1.807856, 0. ],
[ 1.565649, -0.903928, 0. ],
[-1.565649, -0.903928, 0. ],
[ 0. , 0. , 1.808029],
[ 0. , 0. , -1.808029],
[ 0. , 2.96131 , 0. ],
[ 2.56457 , -1.480655, 0. ],
[-2.56457 , -1.480655, 0. ],
[ 0. , 0. , 2.95866 ],
[ 0. , 0. , -2.95866 ]]),
'symbols': 'FeCCCCCOOOOO'},
'FeCp2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H10C10Fe',
'positions': array([[ 0. , 0. , 0. ],
[ 0. , 1.22008 , 1.650626],
[-1.160365, 0.377025, 1.650626],
[-0.717145, -0.987065, 1.650626],
[ 0.717145, -0.987065, 1.650626],
[ 1.160365, 0.377025, 1.650626],
[ 0. , 1.22008 , -1.650626],
[ 1.160365, 0.377025, -1.650626],
[ 0.717145, -0.987065, -1.650626],
[-0.717145, -0.987065, -1.650626],
[-1.160365, 0.377025, -1.650626],
[ 0. , 2.306051, 1.635648],
[-2.193184, 0.712609, 1.635648],
[-1.355463, -1.865634, 1.635648],
[ 1.355463, -1.865634, 1.635648],
[ 2.193184, 0.712609, 1.635648],
[ 0. , 2.306051, -1.635648],
[ 2.193184, 0.712609, -1.635648],
[ 1.355463, -1.865634, -1.635648],
[-1.355463, -1.865634, -1.635648],
[-2.193184, 0.712609, -1.635648]]),
'symbols': 'FeCCCCCCCCCCHHHHHHHHHH'},
'H': {'charges': None,
'database': 'TM1R2006',
'magmoms': [1.0],
'name': 'H',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'H'},
'Mn': {'charges': None,
'database': 'TM1R2006',
'magmoms': [5.0],
'name': 'Mn',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Mn'},
'MnCp(CO)3': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H5C8MnO3',
'positions': array([[ -5.23270000e-02, 8.86000000e-04, -4.80000000e-05],
[ 1.75041400e+00, 8.90032000e-01, -8.02365000e-01],
[ 1.74465200e+00, 1.03578300e+00, 6.25351000e-01],
[ 1.73117000e+00, -2.70325000e-01, 1.19405900e+00],
[ 1.72839700e+00, -1.22675500e+00, 1.32675000e-01],
[ 1.74030300e+00, -5.00655000e-01, -1.10190300e+00],
[ 1.75833800e+00, 1.69831100e+00, -1.52642300e+00],
[ 1.75113500e+00, 1.97194400e+00, 1.17377600e+00],
[ 1.71587100e+00, -4.99916000e-01, 2.25501400e+00],
[ 1.72387700e+00, -2.30606000e+00, 2.41941000e-01],
[ 1.73502700e+00, -9.35920000e-01, -2.09624000e+00],
[ -1.05202300e+00, -9.73104000e-01, -1.11998200e+00],
[ -1.06758900e+00, -4.72167000e-01, 1.39570900e+00],
[ -1.02799600e+00, 1.47198300e+00, -2.93177000e-01],
[ -1.67586400e+00, -1.61793400e+00, -1.85760700e+00],
[ -1.70361600e+00, -7.86574000e-01, 2.31524100e+00],
[ -1.63381900e+00, 2.44414300e+00, -4.85783000e-01]]),
'symbols': 'MnCCCCCHHHHHCCCOOO'},
'MnO3F': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'MnO3F',
'positions': array([[ 0. , 0. , 0.053348],
[ 0. , 0. , -1.666807],
[ 0. , 1.494372, 0.562137],
[-1.294164, -0.747186, 0.562137],
[ 1.294164, -0.747186, 0.562137]]),
'symbols': 'MnFOOO'},
'N': {'charges': None,
'database': 'TM1R2006',
'magmoms': [3.0],
'name': 'N',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'N'},
'Ni': {'charges': None,
'database': 'TM1R2006',
'magmoms': [2.0],
'name': 'Ni',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Ni'},
'Ni(CO)4': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'NiC4O4',
'positions': array([[ 0. , 0. , 0. ],
[ 1.054577, 1.054577, 1.054577],
[-1.054577, -1.054577, 1.054577],
[-1.054577, 1.054577, -1.054577],
[ 1.054577, -1.054577, -1.054577],
[ 1.717244, 1.717244, 1.717244],
[-1.717244, -1.717244, 1.717244],
[-1.717244, 1.717244, -1.717244],
[ 1.717244, -1.717244, -1.717244]]),
'symbols': 'NiCCCCOOOO'},
'Ni(PF3)4': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'NiF12P4',
'positions': array([[ 0. , 0. , 0. ],
[ 1.222139, 1.222139, 1.222139],
[-1.222139, -1.222139, 1.222139],
[-1.222139, 1.222139, -1.222139],
[ 1.222139, -1.222139, -1.222139],
[ 2.233162, 2.233162, 0.542885],
[ 0.542885, 2.233162, 2.233162],
[ 2.233162, 0.542885, 2.233162],
[-0.542885, -2.233162, 2.233162],
[-2.233162, -0.542885, 2.233162],
[-2.233162, -2.233162, 0.542885],
[-2.233162, 2.233162, -0.542885],
[-0.542885, 2.233162, -2.233162],
[-2.233162, 0.542885, -2.233162],
[ 0.542885, -2.233162, -2.233162],
[ 2.233162, -0.542885, -2.233162],
[ 2.233162, -2.233162, -0.542885]]),
'symbols': 'NiPPPPFFFFFFFFFFFF'},
'Ni(acac)2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'NiC10O4H14',
'positions': array([[ 0. , 0. , 0. ],
[-1.248785, 1.372676, 0. ],
[ 1.248785, -1.372676, 0. ],
[-1.248785, -1.372676, 0. ],
[ 1.248785, 1.372676, 0. ],
[ 3.198214, 0. , 0. ],
[-3.198214, 0. , 0. ],
[-2.524578, 1.231009, 0. ],
[ 2.524578, -1.231009, 0. ],
[-2.524578, -1.231009, 0. ],
[ 2.524578, 1.231009, 0. ],
[-3.300189, 2.528058, 0. ],
[ 3.300189, -2.528058, 0. ],
[-3.300189, -2.528058, 0. ],
[ 3.300189, 2.528058, 0. ],
[-4.285791, 0. , 0. ],
[ 4.285791, 0. , 0. ],
[-3.025745, 3.120807, 0.883699],
[ 3.025745, -3.120807, 0.883699],
[-3.025745, -3.120807, -0.883699],
[ 3.025745, 3.120807, -0.883699],
[-3.025745, 3.120807, -0.883699],
[ 3.025745, -3.120807, -0.883699],
[-3.025745, -3.120807, 0.883699],
[ 3.025745, 3.120807, 0.883699],
[-4.382325, 2.358532, 0. ],
[ 4.382325, -2.358532, 0. ],
[-4.382325, -2.358532, 0. ],
[ 4.382325, 2.358532, 0. ]]),
'symbols': 'NiOOOOCCCCCCCCCCHHHHHHHHHHHHHH'},
'O': {'charges': None,
'database': 'TM1R2006',
'magmoms': [2.0],
'name': 'O',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'O'},
'P': {'charges': None,
'database': 'TM1R2006',
'magmoms': [3.0],
'name': 'P',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'P'},
'Sc': {'charges': None,
'database': 'TM1R2006',
'magmoms': [1.0],
'name': 'Sc',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Sc'},
'Sc(acac)3': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'ScH21C15O6',
'positions': array([[ 0. , 0. , 0. ],
[ 0. , 3.540777, 0. ],
[ 3.066403, -1.770388, 0. ],
[-3.066403, -1.770388, 0. ],
[ 0.620701, 2.875529, 1.075115],
[ 2.179931, -1.975308, 1.075115],
[-2.800632, -0.900222, 1.075115],
[-0.620701, 2.875529, -1.075115],
[-2.179931, -1.975308, -1.075115],
[ 2.800632, -0.900222, -1.075115],
[ 0.692832, 1.602531, 1.184875],
[ 1.041417, -1.401275, 1.184875],
[-1.734249, -0.201256, 1.184875],
[-0.692832, 1.602531, -1.184875],
[-1.041417, -1.401275, -1.184875],
[ 1.734249, -0.201256, -1.184875],
[ 0. , 4.628781, 0. ],
[ 4.008642, -2.314391, 0. ],
[-4.008642, -2.314391, 0. ],
[ 1.255264, 3.675911, 2.189555],
[ 2.5558 , -2.925046, 2.189555],
[-3.811064, -0.750865, 2.189555],
[-1.255264, 3.675911, -2.189555],
[-2.5558 , -2.925046, -2.189555],
[ 3.811064, -0.750865, -2.189555],
[ 1.167445, 4.757208, 2.035793],
[ 3.536141, -3.389641, 2.035793],
[-4.703586, -1.367567, 2.035793],
[-1.167445, 4.757208, -2.035793],
[-3.536141, -3.389641, -2.035793],
[ 4.703586, -1.367567, -2.035793],
[ 0.782067, 3.404276, 3.143979],
[ 2.557156, -2.379428, 3.143979],
[-3.339224, -1.024848, 3.143979],
[-0.782067, 3.404276, -3.143979],
[-2.557156, -2.379428, -3.143979],
[ 3.339224, -1.024848, -3.143979],
[ 2.317429, 3.404876, 2.272149],
[ 1.789995, -3.70939 , 2.272149],
[-4.107423, 0.304514, 2.272149],
[-2.317429, 3.404876, -2.272149],
[-1.789995, -3.70939 , -2.272149],
[ 4.107423, 0.304514, -2.272149]]),
'symbols': 'ScCCCCCCCCCOOOOOOHHHCCCCCCHHHHHHHHHHHHHHHHHH'},
'Ti': {'charges': None,
'database': 'TM1R2006',
'magmoms': [2.0],
'name': 'Ti',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'Ti'},
'Ti(BH4)3': {'charges': None,
'database': 'TM1R2006',
'magmoms': array([ 1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0.]),
'name': 'H12B3Ti',
'positions': array([[ 0.00000000e+00, 0.00000000e+00, -4.10000000e-05],
[ -6.08500000e-03, 2.15249500e+00, -1.05000000e-04],
[ 1.86715700e+00, -1.07097800e+00, -1.05000000e-04],
[ -1.86107300e+00, -1.08151700e+00, -1.05000000e-04],
[ 1.15865300e+00, 1.72757300e+00, -2.00000000e-05],
[ 9.16796000e-01, -1.86721000e+00, -2.00000000e-05],
[ -2.07544900e+00, 1.39636000e-01, -2.00000000e-05],
[ -5.39671000e-01, 1.57415900e+00, -9.93950000e-01],
[ 1.63309700e+00, -3.19711000e-01, -9.93950000e-01],
[ -1.09342600e+00, -1.25444800e+00, -9.93950000e-01],
[ -5.39811000e-01, 1.57429900e+00, 9.93727000e-01],
[ 1.63328800e+00, -3.19659000e-01, 9.93727000e-01],
[ -1.09347700e+00, -1.25463900e+00, 9.93727000e-01],
[ -1.35742000e-01, 3.33766400e+00, -3.73000000e-04],
[ 2.95837300e+00, -1.55127600e+00, -3.73000000e-04],
[ -2.82263100e+00, -1.78638800e+00, -3.73000000e-04]]),
'symbols': 'TiBBBHHHHHHHHHHHH'},
'TiCl2Me2': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H6C2Cl2Ti',
'positions': array([[ 0. , 0. , 0.209742],
[-1.881657, 0. , -0.945866],
[ 1.881657, 0. , -0.945866],
[ 0. , 1.639389, 1.457372],
[ 0. , -1.639389, 1.457372],
[-0.901274, -1.610233, 2.089371],
[ 0.901274, -1.610233, 2.089371],
[ 0. , -2.564277, 0.861137],
[ 0. , 2.564277, 0.861137],
[ 0.901274, 1.610233, 2.089371],
[-0.901274, 1.610233, 2.089371]]),
'symbols': 'TiClClCCHHHHHH'},
'TiCl3Me': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H3CCl3Ti',
'positions': array([[ 0. , 0. , 0.116538],
[ 0. , 2.115907, -0.472447],
[-1.832429, -1.057954, -0.472447],
[ 1.832429, -1.057954, -0.472447],
[ 0. , 0. , 2.167769],
[ 0.902139, 0.52085 , 2.521547],
[ 0. , -1.0417 , 2.521547],
[-0.902139, 0.52085 , 2.521547]]),
'symbols': 'TiClClClCHHH'},
'TiCl4': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'Cl4Ti',
'positions': array([[ 0. , 0. , 0. ],
[ 1.262798, 1.262798, 1.262798],
[-1.262798, -1.262798, 1.262798],
[-1.262798, 1.262798, -1.262798],
[ 1.262798, -1.262798, -1.262798]]),
'symbols': 'TiClClClCl'},
'V': {'charges': None,
'database': 'TM1R2006',
'magmoms': [3.0],
'name': 'V',
'positions': array([[ 0., 0., 0.]]),
'symbols': 'V'},
'V(NMe2)4': {'charges': None,
'database': 'TM1R2006',
'magmoms': array([ 1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.]),
'name': 'H24C8N4V',
'positions': array([[ 0. , 0. , 0. ],
[-0.009654, 1.561722, 1.062138],
[ 0.009654, -1.561722, 1.062138],
[-1.561722, -0.009654, -1.062138],
[ 1.561722, 0.009654, -1.062138],
[-1.219978, 2.113945, 1.655979],
[ 1.219978, -2.113945, 1.655979],
[-2.113945, -1.219978, -1.655979],
[ 2.113945, 1.219978, -1.655979],
[ 1.188278, 2.080402, 1.709075],
[-1.188278, -2.080402, 1.709075],
[-2.080402, 1.188278, -1.709075],
[ 2.080402, -1.188278, -1.709075],
[-2.112996, 1.691813, 1.177356],
[ 2.112996, -1.691813, 1.177356],
[-1.691813, -2.112996, -1.177356],
[ 1.691813, 2.112996, -1.177356],
[ 2.089441, 1.627028, 1.275983],
[-2.089441, -1.627028, 1.275983],
[-1.627028, 2.089441, -1.275983],
[ 1.627028, -2.089441, -1.275983],
[-1.254235, 3.214541, 1.536136],
[ 1.254235, -3.214541, 1.536136],
[-1.905317, -1.281383, -2.742242],
[ 1.905317, 1.281383, -2.742242],
[ 1.192045, 1.877111, 2.798018],
[-1.192045, -1.877111, 2.798018],
[-3.178469, 1.263762, -1.584921],
[ 3.178469, -1.263762, -1.584921],
[-1.281383, 1.905317, 2.742242],
[ 1.281383, -1.905317, 2.742242],
[-3.214541, -1.254235, -1.536136],
[ 3.214541, 1.254235, -1.536136],
[ 1.263762, 3.178469, 1.584921],
[-1.263762, -3.178469, 1.584921],
[-1.877111, 1.192045, -2.798018],
[ 1.877111, -1.192045, -2.798018]]),
'symbols': 'VNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH'},
'VCp(CO)4': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'H5C9O4V',
'positions': array([[ 0.003658, 0.04101 , 0. ],
[-0.988688, 2.128308, 0. ],
[-0.161173, 2.021062, 1.151741],
[ 1.184667, 1.847267, 0.714111],
[ 1.184667, 1.847267, -0.714111],
[-0.161173, 2.021062, -1.151741],
[-2.065227, 2.26891 , 0. ],
[-0.495968, 2.070335, 2.183207],
[ 2.056257, 1.749228, 1.353427],
[ 2.056257, 1.749228, -1.353427],
[-0.495968, 2.070335, -2.183207],
[-1.765418, -0.746026, 0. ],
[-0.098849, -0.926375, -1.671988],
[-0.098849, -0.926375, 1.671988],
[ 1.560317, -1.104426, 0. ],
[-2.828096, -1.211475, 0. ],
[-0.156132, -1.498615, -2.679799],
[-0.156132, -1.498615, 2.679799],
[ 2.502981, -1.781344, 0. ]]),
'symbols': 'VCCCCCHHHHHCCCCOOOO'},
'VF5': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'F5V',
'positions': array([[ 0. , 0. , 0. ],
[ 0. , 0. , 1.764166],
[ 0. , 1.726781, 0. ],
[-1.495436, -0.86339 , 0. ],
[ 1.495436, -0.86339 , 0. ],
[ 0. , 0. , -1.764166]]),
'symbols': 'VFFFFF'},
'VOCl3': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'Cl3OV',
'positions': array([[ 0. , 0. , 0.263274],
[ 0. , 0. , 1.837702],
[ 0. , 2.044546, -0.40922 ],
[ 1.770629, -1.022273, -0.40922 ],
[-1.770629, -1.022273, -0.40922 ]]),
'symbols': 'VOClClCl'},
'VOF3': {'charges': None,
'database': 'TM1R2006',
'magmoms': None,
'name': 'F3OV',
'positions': array([[ 0. , 0. , 0.037484],
[ 0. , 0. , 1.614068],
[ 0. , 1.647059, -0.512097],
[ 1.426395, -0.823529, -0.512097],
[-1.426395, -0.823529, -0.512097]]),
'symbols': 'VOFFF'}}
|
