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{
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{
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{
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{
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"structure_string": "Zn6 Ag2\n1.0\n2.914580 -5.048200 0.000000\n2.914580 5.048200 0.000000\n0.000000 0.000000 4.272140\nZn Ag\n6 2\ndirect\n0.163087 0.326175 0.250000 Zn\n0.673825 0.836913 0.250000 Zn\n0.163087 0.836913 0.250000 Zn\n0.836913 0.673825 0.750000 Zn\n0.326175 0.163087 0.750000 Zn\n0.836913 0.163087 0.750000 Zn\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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{
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"structure_string": "Al4 Fe2 P4 O32\n1.0\n6.126944 0.000000 0.000000\n-0.413977 8.992057 0.000000\n-1.367975 -2.620862 10.687319\nAl Fe P O\n4 2 4 32\ndirect\n0.813876 0.304112 0.688626 Al\n0.186124 0.695888 0.311374 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.792702 0.003095 0.740130 P\n0.207298 0.996905 0.259870 P\n0.694379 0.686210 0.364954 P\n0.305621 0.313790 0.635046 P\n0.820965 0.178761 0.800052 O\n0.179035 0.821239 0.199948 O\n0.989451 0.955742 0.666473 O\n0.010549 0.044258 0.333527 O\n0.571021 0.958109 0.656342 O\n0.428979 0.041891 0.343658 O\n0.806761 0.923134 0.851916 O\n0.193239 0.076866 0.148084 O\n0.709472 0.860778 0.433053 O\n0.290528 0.139222 0.566947 O\n0.534947 0.359469 0.708668 O\n0.465053 0.640531 0.291332 O\n0.872868 0.667709 0.275045 O\n0.127132 0.332291 0.724955 O\n0.747799 0.594781 0.464811 O\n0.252201 0.405219 0.535189 O\n0.893888 0.481872 0.647902 O\n0.106112 0.518128 0.352098 O\n0.764932 0.150115 0.542837 O\n0.235068 0.849885 0.457163 O\n0.750380 0.227338 0.146781 O\n0.249620 0.772662 0.853219 O\n0.732313 0.070066 0.089773 O\n0.267687 0.929934 0.910227 O\n0.848262 0.592003 0.932785 O\n0.151738 0.407997 0.067215 O\n0.817576 0.303326 0.413794 O\n0.182424 0.696674 0.586206 O\n0.682961 0.614119 0.985513 O\n0.317039 0.385881 0.014487 O\n0.634109 0.266825 0.232242 O\n0.365891 0.733175 0.767758 O\n",
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{
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{
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{
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{
"id": "mp-1207315",
"created_at": "2022-09-04T14:43:01.710849Z",
"structure_string": "Ce2 Sb4 Pd2\n1.0\n5.303299 0.000000 0.000000\n0.000000 5.303299 0.000000\n0.000000 0.000000 20.637679\nCe Sb Pd\n2 4 2\ndirect\n0.500000 0.500000 0.767104 Ce\n0.500000 0.500000 0.232896 Ce\n0.500000 0.500000 0.368462 Sb\n0.500000 0.500000 0.631538 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.121967 Pd\n0.500000 0.500000 0.878033 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Pd"
],
"chemical_system": "Ce-Pd-Sb",
"density": 2.8039594208470127,
"density_atomic": 0.013782782639946596,
"volume": 580.4343149701589,
"volume_molar": 43.6932143335559,
"formula_full": "Ce2 Sb4 Pd2",
"formula_reduced": "CeSb2Pd",
"formula_anonymous": "ABC2",
"energy": -30.55755618,
"energy_per_atom": -3.8196945225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.78955618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1801681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.042000Z",
"spacegroup": 123
},
{
"id": "mp-756654",
"created_at": "2022-09-04T14:43:01.711035Z",
"structure_string": "Sb4 O4 F4\n1.0\n3.572746 0.000000 0.000000\n0.000000 4.348989 0.000000\n0.000000 0.000000 12.576527\nSb O F\n4 4 4\ndirect\n0.250000 0.330281 0.152007 Sb\n0.750000 0.830281 0.347993 Sb\n0.250000 0.169719 0.652007 Sb\n0.750000 0.669719 0.847993 Sb\n0.750000 0.468872 0.248342 O\n0.250000 0.968872 0.251658 O\n0.750000 0.031128 0.748342 O\n0.250000 0.531128 0.751658 O\n0.750000 0.069035 0.088607 F\n0.250000 0.569035 0.411393 F\n0.750000 0.430965 0.588607 F\n0.250000 0.930965 0.911393 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 5.328280493496799,
"density_atomic": 0.061408723195903014,
"volume": 195.41197692253272,
"volume_molar": 9.80665359347803,
"formula_full": "Sb4 O4 F4",
"formula_reduced": "SbOF",
"formula_anonymous": "ABC",
"energy": -69.36865182,
"energy_per_atom": -5.780720984999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.77265182,
"band_gap": 2.7582000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.984000Z",
"spacegroup": 62
}
]
}