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{
"id": "mp-1245540",
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"structure_string": "Li4 Re4 N8\n1.0\n5.624086 0.000000 0.000000\n0.000000 6.545243 0.000000\n0.000000 0.000000 5.551587\nLi Re N\n4 4 8\ndirect\n0.587493 0.376916 0.004472 Li\n0.412507 0.623084 0.504472 Li\n0.912507 0.876916 0.504472 Li\n0.087493 0.123084 0.004472 Li\n0.568925 0.869382 0.012595 Re\n0.431075 0.130618 0.512595 Re\n0.931075 0.369382 0.512595 Re\n0.068925 0.630618 0.012595 Re\n0.605309 0.359616 0.400830 N\n0.394691 0.640384 0.900830 N\n0.894691 0.859616 0.900830 N\n0.105309 0.140384 0.400830 N\n0.554664 0.898447 0.352102 N\n0.445336 0.101553 0.852102 N\n0.945336 0.398447 0.852102 N\n0.054664 0.601553 0.352102 N\n",
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{
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"formula_full": "Ta6 Fe6 O24",
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{
"id": "mp-1174126",
"created_at": "2022-09-04T14:43:57.571950Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.012656 0.000000 0.000000\n1.636309 5.657686 0.000000\n1.377700 2.592149 5.213357\nLi Mn Co O\n4 1 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.006936 0.246028 0.751518 Li\n0.993064 0.753972 0.248482 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.999089 0.752485 0.747512 Co\n0.500000 0.000000 0.500000 Co\n0.000911 0.247515 0.252488 Co\n0.748303 0.114708 0.608792 O\n0.247497 0.340499 0.389508 O\n0.247554 0.848742 0.882005 O\n0.752579 0.616474 0.109838 O\n0.251697 0.885292 0.391208 O\n0.752446 0.151258 0.117995 O\n0.752503 0.659501 0.610492 O\n0.247421 0.383526 0.890162 O\n",
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{
"id": "mp-780183",
"created_at": "2022-09-04T14:43:57.701176Z",
"structure_string": "Fe8 O4 F12\n1.0\n3.078889 9.793456 0.000000\n-3.078889 9.793456 0.000000\n0.000000 0.152450 4.874774\nFe O F\n8 4 12\ndirect\n0.870370 0.377701 0.500159 Fe\n0.622299 0.129630 0.499841 Fe\n0.129630 0.622299 0.499841 Fe\n0.377701 0.870370 0.500159 Fe\n0.500000 0.500000 0.000000 Fe\n0.240394 0.240394 0.033081 Fe\n0.000000 0.000000 0.000000 Fe\n0.759606 0.759606 0.966919 Fe\n0.579267 0.579267 0.681761 O\n0.832952 0.832952 0.666989 O\n0.420733 0.420733 0.318239 O\n0.167048 0.167048 0.333011 O\n0.947987 0.448718 0.795266 F\n0.448718 0.947987 0.795266 F\n0.703569 0.192923 0.790427 F\n0.192923 0.703569 0.790427 F\n0.073761 0.073761 0.698602 F\n0.321876 0.321876 0.706532 F\n0.926239 0.926239 0.301398 F\n0.678124 0.678124 0.293468 F\n0.551282 0.052013 0.204734 F\n0.296431 0.807077 0.209573 F\n0.052013 0.551282 0.204734 F\n0.807077 0.296431 0.209573 F\n",
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{
"id": "mp-971669",
"created_at": "2022-09-04T14:43:57.718543Z",
"structure_string": "Fe4 Sb12\n1.0\n-4.589156 4.589156 4.589156\n4.589156 -4.589156 4.589156\n4.589156 4.589156 -4.589156\nFe Sb\n4 12\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.669087 0.840293 0.509380 Sb\n0.840293 0.509380 0.669087 Sb\n0.509380 0.669087 0.840293 Sb\n0.669087 0.159707 0.828795 Sb\n0.840293 0.171205 0.330913 Sb\n0.159707 0.828795 0.669087 Sb\n0.171205 0.330913 0.840293 Sb\n0.159707 0.490620 0.330913 Sb\n0.330913 0.159707 0.490620 Sb\n0.490620 0.330913 0.159707 Sb\n0.330913 0.840293 0.171205 Sb\n0.828795 0.669087 0.159707 Sb\n",
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{
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"structure_string": "Zr6 C1 I12\n1.0\n5.573596 -7.501001 0.000000\n5.573596 7.501001 0.000000\n-4.521325 0.000000 8.178485\nZr C I\n6 1 12\ndirect\n0.915285 0.975410 0.737507 Zr\n0.737507 0.915285 0.975410 Zr\n0.975410 0.737507 0.915285 Zr\n0.084715 0.024590 0.262493 Zr\n0.262493 0.084715 0.024590 Zr\n0.024590 0.262493 0.084715 Zr\n0.000000 0.000000 0.000000 C\n0.435495 0.139359 0.362001 I\n0.139359 0.362002 0.435495 I\n0.637999 0.564505 0.860641 I\n0.564505 0.860641 0.637999 I\n0.860641 0.637999 0.564505 I\n0.362001 0.435495 0.139359 I\n0.776375 0.921985 0.303791 I\n0.303791 0.776375 0.921985 I\n0.921985 0.303791 0.776375 I\n0.223625 0.078015 0.696209 I\n0.696209 0.223625 0.078015 I\n0.078015 0.696209 0.223625 I\n",
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{
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"structure_string": "Mo2 Se1 S3\n1.0\n1.610872 -2.790112 0.000000\n1.610872 2.790112 0.000000\n0.000000 0.000000 14.163127\nMo Se S\n2 1 3\ndirect\n0.000000 0.000000 0.748405 Mo\n0.666667 0.333333 0.255847 Mo\n0.000000 0.000000 0.134371 Se\n0.666667 0.333333 0.858236 S\n0.666667 0.333333 0.638566 S\n0.000000 0.000000 0.364576 S\n",
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{
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"structure_string": "V16 Co8 O56\n1.0\n15.006523 0.000000 0.000000\n0.000000 6.559597 0.000000\n0.000000 2.355965 10.841079\nV Co O\n16 8 56\ndirect\n0.857621 0.146997 0.982797 V\n0.003853 0.573648 0.680016 V\n0.496147 0.573648 0.180016 V\n0.996147 0.426352 0.319984 V\n0.701218 0.492923 0.801495 V\n0.201218 0.507077 0.698505 V\n0.298782 0.507077 0.198505 V\n0.798782 0.492923 0.301495 V\n0.503853 0.426352 0.819984 V\n0.138677 0.125168 0.481518 V\n0.638677 0.874832 0.018482 V\n0.861323 0.874832 0.518482 V\n0.357621 0.853003 0.517203 V\n0.642379 0.146997 0.482797 V\n0.142379 0.853003 0.017203 V\n0.361323 0.125168 0.981518 V\n0.677332 0.363027 0.075826 Co\n0.177332 0.636973 0.424174 Co\n0.322668 0.636973 0.924174 Co\n0.822668 0.363027 0.575826 Co\n0.753666 0.010888 0.249883 Co\n0.253666 0.989112 0.250117 Co\n0.246334 0.989112 0.750117 Co\n0.746334 0.010888 0.749883 Co\n0.959318 0.231734 0.963346 O\n0.459318 0.768266 0.536654 O\n0.040682 0.768266 0.036654 O\n0.540682 0.231734 0.463346 O\n0.830356 0.006539 0.867183 O\n0.330356 0.993461 0.632817 O\n0.169644 0.993461 0.132817 O\n0.669644 0.006539 0.367183 O\n0.841060 0.007828 0.136134 O\n0.341060 0.992172 0.363866 O\n0.158940 0.992172 0.863866 O\n0.658940 0.007828 0.636134 O\n0.298847 0.347740 0.948573 O\n0.798847 0.652260 0.551427 O\n0.701153 0.652260 0.051427 O\n0.201153 0.347740 0.448573 O\n0.345448 0.000288 0.132867 O\n0.845448 0.999712 0.367133 O\n0.654552 0.999712 0.867133 O\n0.154552 0.000288 0.632867 O\n0.332118 0.938962 0.884073 O\n0.423434 0.614237 0.837805 O\n0.832118 0.061038 0.615927 O\n0.167882 0.938962 0.384073 O\n0.467668 0.300655 0.720035 O\n0.967668 0.699345 0.779965 O\n0.532332 0.699345 0.279965 O\n0.032332 0.300655 0.220035 O\n0.470017 0.216311 0.962041 O\n0.970017 0.783689 0.537959 O\n0.529983 0.783689 0.037959 O\n0.029983 0.216311 0.462041 O\n0.898299 0.560652 0.221189 O\n0.398299 0.439348 0.278811 O\n0.101701 0.439348 0.778811 O\n0.601701 0.560652 0.721189 O\n0.751479 0.307515 0.213725 O\n0.251479 0.692485 0.286275 O\n0.248521 0.692485 0.786275 O\n0.748521 0.307515 0.713725 O\n0.727498 0.355567 0.459347 O\n0.227498 0.644433 0.040653 O\n0.272502 0.644433 0.540653 O\n0.772502 0.355567 0.959347 O\n0.743457 0.721166 0.279065 O\n0.243457 0.278834 0.220935 O\n0.256543 0.278834 0.720935 O\n0.756543 0.721166 0.779065 O\n0.882794 0.416796 0.427508 O\n0.382794 0.583204 0.072492 O\n0.117206 0.583204 0.572492 O\n0.617206 0.416796 0.927508 O\n0.076566 0.614237 0.337805 O\n0.576566 0.385763 0.162195 O\n0.923434 0.385763 0.662195 O\n0.667882 0.061038 0.115927 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 3.3960400239822994,
"density_atomic": 0.07496529270306741,
"volume": 1067.160510089312,
"volume_molar": 8.033238506589047,
"formula_full": "V16 Co8 O56",
"formula_reduced": "V2CoO7",
"formula_anonymous": "AB2C7",
"energy": -622.6523043799999,
"energy_per_atom": -7.783153804749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.87630438,
"band_gap": 0.5191,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0011449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.392000Z",
"spacegroup": 14
},
{
"id": "mp-976025",
"created_at": "2022-09-04T14:43:58.835975Z",
"structure_string": "Li3 Ga1\n1.0\n-1.952719 1.952719 4.240797\n1.952719 -1.952719 4.240797\n1.952719 1.952719 -4.240797\nLi Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Ga"
],
"chemical_system": "Ga-Li",
"density": 2.32450983316232,
"density_atomic": 0.061840502808054254,
"volume": 64.68252712005813,
"volume_molar": 9.738182075737685,
"formula_full": "Li3 Ga1",
"formula_reduced": "Li3Ga",
"formula_anonymous": "AB3",
"energy": -9.57621977,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -9.57621977,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0008893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.319000Z",
"spacegroup": 139
}
]
}