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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Cr4 C24 O24\n1.0\n6.548754 0.000000 0.000000\n0.000000 11.433474 0.000000\n0.000000 0.000000 12.212964\nCr C O\n4 24 24\ndirect\n0.064919 0.250000 0.871975 Cr\n0.935081 0.750000 0.128025 Cr\n0.564919 0.750000 0.628025 Cr\n0.435081 0.250000 0.371975 Cr\n0.628788 0.447778 0.221240 C\n0.628788 0.052222 0.221240 C\n0.371212 0.552222 0.778760 C\n0.247261 0.054664 0.527712 C\n0.252739 0.445336 0.027712 C\n0.752739 0.554664 0.472288 C\n0.156987 0.750000 0.486700 C\n0.128788 0.947778 0.278760 C\n0.752739 0.945336 0.472288 C\n0.871212 0.052222 0.721240 C\n0.343013 0.750000 0.986700 C\n0.535327 0.750000 0.272932 C\n0.252739 0.054664 0.027712 C\n0.371212 0.947778 0.778760 C\n0.964673 0.750000 0.772932 C\n0.247261 0.445336 0.527712 C\n0.747261 0.945336 0.972288 C\n0.871212 0.447778 0.721240 C\n0.464673 0.250000 0.727068 C\n0.656987 0.250000 0.013300 C\n0.035327 0.250000 0.227068 C\n0.747261 0.554664 0.972288 C\n0.843013 0.250000 0.513300 C\n0.128788 0.552222 0.278760 C\n0.944636 0.124911 0.774719 O\n0.555364 0.124911 0.274719 O\n0.444636 0.624911 0.725281 O\n0.683767 0.626219 0.529011 O\n0.816233 0.626219 0.029011 O\n0.816233 0.873781 0.029011 O\n0.804871 0.250000 0.960731 O\n0.183767 0.373781 0.970989 O\n0.944636 0.375089 0.774719 O\n0.316233 0.126219 0.470989 O\n0.318984 0.250000 0.781583 O\n0.681016 0.750000 0.218417 O\n0.316233 0.373781 0.470989 O\n0.683767 0.873781 0.529011 O\n0.304871 0.750000 0.539269 O\n0.055364 0.875089 0.225281 O\n0.183767 0.126219 0.970989 O\n0.695129 0.250000 0.460731 O\n0.181016 0.250000 0.281583 O\n0.818984 0.750000 0.718417 O\n0.055364 0.624911 0.225281 O\n0.195129 0.750000 0.039269 O\n0.444636 0.875089 0.725281 O\n0.555364 0.375089 0.274719 O\n",
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"volume": 914.44578442641,
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"formula_full": "Cr4 C24 O24",
"formula_reduced": "Cr(CO)6",
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},
{
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"structure_string": "Al2 V6 Se4 Cl2 O16\n1.0\n6.649950 0.000000 0.000000\n-0.046393 8.004078 0.000000\n-2.471575 -0.181502 9.668546\nAl V Se Cl O\n2 6 4 2 16\ndirect\n0.252137 0.858082 0.746456 Al\n0.747863 0.141918 0.253544 Al\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.779504 0.779009 0.248593 V\n0.220496 0.220991 0.751407 V\n0.000000 0.000000 0.500000 V\n0.688256 0.630998 0.917353 Se\n0.311744 0.369002 0.082647 Se\n0.807571 0.627185 0.573528 Se\n0.192429 0.372815 0.426472 Se\n0.183738 0.866230 0.322497 Cl\n0.816262 0.133770 0.677503 Cl\n0.208649 0.000966 0.880077 O\n0.317388 0.391895 0.912883 O\n0.800905 0.600416 0.402935 O\n0.476402 0.780497 0.870396 O\n0.389543 0.243278 0.417891 O\n0.965040 0.227509 0.377520 O\n0.791351 0.999034 0.119923 O\n0.898394 0.754811 0.923292 O\n0.034960 0.772491 0.622480 O\n0.101606 0.245189 0.076708 O\n0.300117 0.019215 0.637977 O\n0.699883 0.980785 0.362023 O\n0.523598 0.219503 0.129604 O\n0.610457 0.756722 0.582109 O\n0.682612 0.608105 0.087117 O\n0.199095 0.399584 0.597065 O\n",
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"elements": [
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"chemical_system": "Al-Cl-O-Se-V",
"density": 3.234275213379792,
"density_atomic": 0.058294877603919604,
"volume": 514.6249762085936,
"volume_molar": 10.330480151132672,
"formula_full": "Al2 V6 Se4 Cl2 O16",
"formula_reduced": "AlV3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 2
}
]
}