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{
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{
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{
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{
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"structure_string": "Li4 Fe6 O12\n1.0\n0.000000 4.510520 8.581765\n2.866078 0.000000 8.581765\n2.866078 4.510520 0.000000\nLi Fe O\n4 6 12\ndirect\n0.419711 0.419711 0.080289 Li\n0.080289 0.080289 0.419711 Li\n0.169711 0.169711 0.830289 Li\n0.830289 0.830289 0.169711 Li\n0.913347 0.913347 0.586653 Fe\n0.000000 0.000000 0.000000 Fe\n0.586653 0.586653 0.913347 Fe\n0.663347 0.663347 0.336653 Fe\n0.250000 0.250000 0.250000 Fe\n0.336653 0.336653 0.663347 Fe\n0.128335 0.698265 0.820908 O\n0.698265 0.128335 0.352492 O\n0.217364 0.782636 0.217364 O\n0.820908 0.352492 0.128335 O\n0.782636 0.217364 0.782636 O\n0.352492 0.820908 0.698265 O\n0.429092 0.897508 0.121665 O\n0.897508 0.429092 0.551735 O\n0.032636 0.467364 0.032636 O\n0.467364 0.032636 0.467364 O\n0.551735 0.121665 0.897508 O\n0.121665 0.551735 0.429092 O\n",
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{
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{
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"created_at": "2022-09-04T14:44:14.407996Z",
"structure_string": "Ti2 Fe3 Bi3 Pb2 O15\n1.0\n18.992072 0.045072 0.000000\n3.807429 3.807429 0.000000\n0.000000 0.000000 4.793231\nTi Fe Bi Pb O\n2 3 3 2 15\ndirect\n0.002891 0.492773 0.546861 Ti\n0.197109 0.507227 0.546861 Ti\n0.399038 0.502406 0.540868 Fe\n0.600000 0.500000 0.533905 Fe\n0.800962 0.497594 0.540868 Fe\n0.404576 0.988560 0.956742 Bi\n0.600000 0.000000 0.967870 Bi\n0.795424 0.011440 0.956742 Bi\n0.990179 0.024552 0.006774 Pb\n0.209821 0.975448 0.006774 Pb\n0.993028 0.517431 0.180495 O\n0.100000 0.500000 0.647914 O\n0.206972 0.482569 0.180495 O\n0.100000 0.000000 0.647914 O\n0.301660 0.487317 0.677984 O\n0.406059 0.484852 0.155247 O\n0.301660 0.004383 0.677984 O\n0.501036 0.496524 0.679730 O\n0.600000 0.500000 0.149566 O\n0.501036 0.998297 0.679730 O\n0.698964 0.503476 0.679730 O\n0.793941 0.515148 0.155247 O\n0.698964 0.001703 0.679730 O\n0.898340 0.512683 0.677984 O\n0.898340 0.995617 0.677984 O\n",
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"elements": [
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],
"chemical_system": "Bi-Fe-O-Pb-Ti",
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"density_atomic": 0.07230018035456932,
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"volume_molar": 8.329357866697777,
"formula_full": "Ti2 Fe3 Bi3 Pb2 O15",
"formula_reduced": "Ti2Fe3Bi3Pb2O15",
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},
{
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"structure_string": "Sn8 Ge4 Te12\n1.0\n4.385017 0.000000 0.000000\n0.000000 12.288649 0.000000\n0.000000 0.063808 14.333986\nSn Ge Te\n8 4 12\ndirect\n0.000000 0.116671 0.635411 Sn\n0.000000 0.116868 0.299804 Sn\n0.500000 0.385583 0.801985 Sn\n0.500000 0.386016 0.467391 Sn\n0.500000 0.383355 0.133519 Sn\n0.500000 0.882747 0.700050 Sn\n0.500000 0.882695 0.365957 Sn\n0.500000 0.883668 0.032406 Sn\n0.000000 0.626729 0.872257 Ge\n0.000000 0.626532 0.539161 Ge\n0.000000 0.626274 0.205638 Ge\n0.000000 0.128680 0.963863 Ge\n0.000000 0.850113 0.840102 Te\n0.000000 0.849410 0.506033 Te\n0.000000 0.849395 0.172424 Te\n0.000000 0.357895 0.661364 Te\n0.000000 0.358874 0.326683 Te\n0.000000 0.352598 0.992009 Te\n0.500000 0.139740 0.837471 Te\n0.500000 0.140035 0.494908 Te\n0.500000 0.138273 0.158177 Te\n0.500000 0.639729 0.664461 Te\n0.500000 0.639352 0.331156 Te\n0.500000 0.638768 0.997768 Te\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Sn-Te",
"density": 5.958160270376622,
"density_atomic": 0.031071973990053414,
"volume": 772.4002346192342,
"volume_molar": 19.381262233058553,
"formula_full": "Sn8 Ge4 Te12",
"formula_reduced": "Sn2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -97.6343868,
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"updated_at": "2021-11-28T01:36:32.131000Z",
"spacegroup": 6
}
]
}