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{
"id": "mp-768748",
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{
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"created_at": "2022-09-04T14:39:14.184971Z",
"structure_string": "Nb4 In4 Te8 O32\n1.0\n7.810517 0.000000 0.000000\n0.000000 7.812434 0.000000\n0.000000 0.000000 11.044685\nNb In Te O\n4 4 8 32\ndirect\n0.530659 0.520189 0.999623 Nb\n0.469341 0.020189 0.000377 Nb\n0.969341 0.020189 0.999623 Nb\n0.030659 0.520189 0.000377 Nb\n0.495509 0.526257 0.512654 In\n0.504491 0.026257 0.487346 In\n0.004491 0.026257 0.512654 In\n0.995509 0.526257 0.487346 In\n0.791226 0.672075 0.752717 Te\n0.208774 0.172075 0.247283 Te\n0.708774 0.172075 0.752717 Te\n0.291226 0.672075 0.247283 Te\n0.264308 0.765996 0.713452 Te\n0.735692 0.265996 0.286548 Te\n0.235692 0.265996 0.713452 Te\n0.764308 0.765996 0.286548 Te\n0.582778 0.592607 0.828063 O\n0.417222 0.092607 0.171937 O\n0.917222 0.092607 0.828063 O\n0.082778 0.592607 0.171937 O\n0.520119 0.283919 0.963430 O\n0.479881 0.783919 0.036570 O\n0.979881 0.783919 0.963430 O\n0.020119 0.283919 0.036570 O\n0.755663 0.533374 0.051669 O\n0.244337 0.033374 0.948331 O\n0.744337 0.033374 0.051669 O\n0.255663 0.533374 0.948331 O\n0.931489 0.498413 0.823903 O\n0.068511 0.998413 0.176097 O\n0.568511 0.998413 0.823903 O\n0.431489 0.498413 0.176097 O\n0.748449 0.543085 0.603647 O\n0.251551 0.043085 0.396353 O\n0.751551 0.043085 0.603647 O\n0.248449 0.543085 0.396353 O\n0.052926 0.725763 0.624790 O\n0.947074 0.225763 0.375210 O\n0.447074 0.225763 0.624790 O\n0.552926 0.725763 0.375210 O\n0.313905 0.514706 0.662004 O\n0.686095 0.014706 0.337996 O\n0.186095 0.014706 0.662004 O\n0.813905 0.514706 0.337996 O\n0.436913 0.797146 0.590181 O\n0.563087 0.297146 0.409819 O\n0.063087 0.297146 0.590181 O\n0.936913 0.797146 0.409819 O\n",
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"elements": [
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],
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"volume": 673.937274905936,
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"formula_full": "Nb4 In4 Te8 O32",
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{
"id": "mp-1039674",
"created_at": "2022-09-04T14:39:14.196197Z",
"structure_string": "Rb1 Mg30 B1 O32\n1.0\n8.556619 0.000000 0.000000\n0.000000 8.556619 0.000000\n0.000000 0.000000 8.664274\nRb Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255261 0.255261 0.000000 Mg\n0.255261 0.744739 0.000000 Mg\n0.744739 0.255261 0.000000 Mg\n0.744739 0.744739 0.000000 Mg\n0.250074 0.250074 0.500000 Mg\n0.250074 0.749926 0.500000 Mg\n0.749926 0.250074 0.500000 Mg\n0.749926 0.749926 0.500000 Mg\n0.000000 0.252748 0.253435 Mg\n0.000000 0.747252 0.253435 Mg\n0.500000 0.255451 0.251549 Mg\n0.500000 0.744549 0.251549 Mg\n0.000000 0.252748 0.746565 Mg\n0.000000 0.747252 0.746565 Mg\n0.500000 0.255451 0.748451 Mg\n0.500000 0.744549 0.748451 Mg\n0.252748 0.000000 0.253435 Mg\n0.255451 0.500000 0.251549 Mg\n0.747252 0.000000 0.253435 Mg\n0.744549 0.500000 0.251549 Mg\n0.252748 0.000000 0.746565 Mg\n0.255451 0.500000 0.748451 Mg\n0.747252 0.000000 0.746565 Mg\n0.744549 0.500000 0.748451 Mg\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.278935 O\n0.000000 0.500000 0.249393 O\n0.500000 0.000000 0.249393 O\n0.500000 0.500000 0.257022 O\n0.000000 0.000000 0.721065 O\n0.000000 0.500000 0.750607 O\n0.500000 0.000000 0.750607 O\n0.500000 0.500000 0.742978 O\n0.250909 0.250909 0.247588 O\n0.250909 0.749091 0.247588 O\n0.749091 0.250909 0.247588 O\n0.749091 0.749091 0.247588 O\n0.250909 0.250909 0.752412 O\n0.250909 0.749091 0.752412 O\n0.749091 0.250909 0.752412 O\n0.749091 0.749091 0.752412 O\n0.000000 0.281724 0.000000 O\n0.000000 0.718276 0.000000 O\n0.500000 0.298733 0.000000 O\n0.500000 0.701267 0.000000 O\n0.000000 0.256761 0.500000 O\n0.000000 0.743239 0.500000 O\n0.500000 0.250933 0.500000 O\n0.500000 0.749067 0.500000 O\n0.281724 0.000000 0.000000 O\n0.298733 0.500000 0.000000 O\n0.718276 0.000000 0.000000 O\n0.701267 0.500000 0.000000 O\n0.256761 0.000000 0.500000 O\n0.250933 0.500000 0.500000 O\n0.743239 0.000000 0.500000 O\n0.749067 0.500000 0.500000 O\n",
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"elements": [
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"formula_full": "Rb1 Mg30 B1 O32",
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"energy": -397.13529799,
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"spacegroup": 123
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{
"id": "mp-10429",
"created_at": "2022-09-04T14:39:14.218673Z",
"structure_string": "La4 Y4 O12\n1.0\n5.915933 0.000000 0.000000\n0.000000 6.123557 0.000000\n0.000000 0.000000 8.610897\nLa Y O\n4 4 12\ndirect\n0.984148 0.452330 0.250000 La\n0.484148 0.047670 0.750000 La\n0.515852 0.952330 0.250000 La\n0.015852 0.547670 0.750000 La\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.691076 0.192975 0.070924 O\n0.191076 0.307025 0.929076 O\n0.808924 0.692975 0.429076 O\n0.308924 0.807025 0.570924 O\n0.308924 0.807025 0.929076 O\n0.808924 0.692975 0.070924 O\n0.191076 0.307025 0.570924 O\n0.691076 0.192975 0.429076 O\n0.132746 0.062728 0.250000 O\n0.632746 0.437272 0.750000 O\n0.367254 0.562728 0.250000 O\n0.867254 0.937272 0.750000 O\n",
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"formula_full": "La4 Y4 O12",
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{
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"structure_string": "S18\n1.0\n7.240188 -12.540373 0.000000\n7.240188 12.540373 0.000000\n0.000000 0.000000 4.925908\nS\n18\ndirect\n0.202070 0.653034 0.642949 S\n0.274032 0.464548 0.324691 S\n0.190515 0.725968 0.324691 S\n0.535452 0.809485 0.324691 S\n0.120788 0.378923 0.336764 S\n0.346966 0.549036 0.642949 S\n0.650047 0.062383 0.194181 S\n0.450964 0.797930 0.642949 S\n0.536110 0.480660 0.074399 S\n0.937617 0.587664 0.194181 S\n0.258135 0.879212 0.336764 S\n0.519340 0.055450 0.074399 S\n0.412336 0.349953 0.194181 S\n0.944550 0.463890 0.074399 S\n0.621077 0.741865 0.336764 S\n0.827329 0.569158 0.441015 S\n0.430842 0.258170 0.441015 S\n0.741830 0.172671 0.441015 S\n",
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{
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"structure_string": "Mg14 Si2 N12\n1.0\n0.000000 -5.495801 0.000000\n-5.144829 -2.747901 -5.757085\n5.144829 -2.747901 -5.757085\nMg Si N\n14 2 12\ndirect\n0.281343 0.957887 0.042113 Mg\n0.718657 0.042113 0.957887 Mg\n0.218657 0.457887 0.542113 Mg\n0.781343 0.542113 0.457887 Mg\n0.725142 0.151125 0.608917 Mg\n0.514817 0.608917 0.151125 Mg\n0.774858 0.891083 0.348875 Mg\n0.985183 0.348875 0.891083 Mg\n0.274858 0.848875 0.391083 Mg\n0.485183 0.391083 0.848875 Mg\n0.225142 0.108917 0.651125 Mg\n0.014817 0.651125 0.108917 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.750000 0.250000 0.250000 Si\n0.250000 0.750000 0.750000 Si\n0.021732 0.066782 0.277173 N\n0.634313 0.277173 0.066782 N\n0.478268 0.222827 0.433218 N\n0.865687 0.433218 0.222827 N\n0.978268 0.933218 0.722827 N\n0.365687 0.722827 0.933218 N\n0.521732 0.777173 0.566782 N\n0.134313 0.566782 0.777173 N\n0.870839 0.344542 0.655458 N\n0.129161 0.655458 0.344542 N\n0.629161 0.844542 0.155458 N\n0.370839 0.155458 0.844542 N\n",
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{
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.284676806630207,
"density_atomic": 0.07433786157739208,
"volume": 322.8502877368075,
"volume_molar": 8.101041154823152,
"formula_full": "V6 O3 F15",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -171.02836639,
"energy_per_atom": -7.1261819329166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.83736639,
"band_gap": 1.5188,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.000588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.447000Z",
"spacegroup": 1
}
]
}