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{
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{
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{
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"structure_string": "Nd2 Te4 Se2\n1.0\n2.150497 -13.247937 0.000000\n2.150497 13.247937 0.000000\n0.000000 0.000000 4.311383\nNd Te Se\n2 4 2\ndirect\n0.180229 0.819771 0.250000 Nd\n0.819771 0.180229 0.750000 Nd\n0.419973 0.580027 0.750000 Te\n0.580027 0.419973 0.250000 Te\n0.919973 0.080027 0.250000 Te\n0.080027 0.919973 0.750000 Te\n0.293848 0.706152 0.250000 Se\n0.706152 0.293848 0.750000 Se\n",
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{
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{
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{
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"structure_string": "Ca4 Y2 Ag2 O10\n1.0\n2.979403 8.250242 0.000000\n-2.979403 8.250242 0.000000\n0.000000 1.971615 5.457489\nCa Y Ag O\n4 2 2 10\ndirect\n0.578352 0.131942 0.921870 Ca\n0.865294 0.422076 0.637855 Ca\n0.422076 0.865294 0.137855 Ca\n0.131942 0.578352 0.421870 Ca\n0.202661 0.796156 0.805186 Y\n0.796156 0.202661 0.305186 Y\n0.498707 0.999949 0.493685 Ag\n0.999949 0.498707 0.993685 Ag\n0.144456 0.852914 0.184909 O\n0.852914 0.144456 0.684909 O\n0.523155 0.256292 0.273703 O\n0.477178 0.739097 0.554858 O\n0.256292 0.523155 0.773703 O\n0.739097 0.477178 0.054858 O\n0.196553 0.231224 0.292212 O\n0.792016 0.774752 0.209320 O\n0.774752 0.792016 0.709320 O\n0.231224 0.196553 0.792212 O\n",
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{
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"created_at": "2022-09-04T14:41:52.546899Z",
"structure_string": "K32 Ge8 S32\n1.0\n12.925724 0.000000 0.000000\n0.000000 12.925724 0.000000\n0.000000 0.000000 12.925724\nK Ge S\n32 8 32\ndirect\n0.365568 0.150797 0.413949 K\n0.150797 0.586051 0.634432 K\n0.913949 0.349203 0.134432 K\n0.652070 0.652070 0.652070 K\n0.152070 0.847930 0.847930 K\n0.634432 0.849203 0.413949 K\n0.865568 0.086051 0.349203 K\n0.413949 0.365568 0.150797 K\n0.849203 0.586051 0.365568 K\n0.650797 0.134432 0.086051 K\n0.847930 0.152070 0.847930 K\n0.849203 0.413949 0.634432 K\n0.652070 0.347930 0.347930 K\n0.650797 0.865568 0.913949 K\n0.134432 0.086051 0.650797 K\n0.150797 0.413949 0.365568 K\n0.152070 0.152070 0.152070 K\n0.347930 0.347930 0.652070 K\n0.634432 0.150797 0.586051 K\n0.349203 0.865568 0.086051 K\n0.349203 0.134432 0.913949 K\n0.086051 0.349203 0.865568 K\n0.413949 0.634432 0.849203 K\n0.365568 0.849203 0.586051 K\n0.134432 0.913949 0.349203 K\n0.865568 0.913949 0.650797 K\n0.347930 0.652070 0.347930 K\n0.913949 0.650797 0.865568 K\n0.586051 0.365568 0.849203 K\n0.086051 0.650797 0.134432 K\n0.586051 0.634432 0.150797 K\n0.847930 0.847930 0.152070 K\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.250000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.844893 0.595691 0.110095 S\n0.899811 0.100189 0.100189 S\n0.389905 0.095691 0.655107 S\n0.655107 0.389905 0.095691 S\n0.899811 0.899811 0.899811 S\n0.600189 0.399811 0.600189 S\n0.344893 0.610095 0.095691 S\n0.110095 0.155107 0.404309 S\n0.095691 0.655107 0.389905 S\n0.344893 0.389905 0.904309 S\n0.889905 0.844893 0.404309 S\n0.110095 0.844893 0.595691 S\n0.595691 0.889905 0.155107 S\n0.610095 0.904309 0.655107 S\n0.155107 0.404309 0.110095 S\n0.904309 0.344893 0.389905 S\n0.610095 0.095691 0.344893 S\n0.404309 0.110095 0.155107 S\n0.399811 0.399811 0.399811 S\n0.595691 0.110095 0.844893 S\n0.889905 0.155107 0.595691 S\n0.399811 0.600189 0.600189 S\n0.655107 0.610095 0.904309 S\n0.100189 0.899811 0.100189 S\n0.904309 0.655107 0.610095 S\n0.100189 0.100189 0.899811 S\n0.844893 0.404309 0.889905 S\n0.389905 0.904309 0.344893 S\n0.095691 0.344893 0.610095 S\n0.404309 0.889905 0.844893 S\n0.155107 0.595691 0.889905 S\n0.600189 0.600189 0.399811 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"K",
"Ge",
"S"
],
"chemical_system": "Ge-K-S",
"density": 2.197855826016809,
"density_atomic": 0.03334017396113324,
"volume": 2159.5568182678044,
"volume_molar": 18.062715470592305,
"formula_full": "K32 Ge8 S32",
"formula_reduced": "K4GeS4",
"formula_anonymous": "AB4C4",
"energy": -296.49179824,
"energy_per_atom": -4.117941642222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.39579824,
"band_gap": 2.8783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.536000Z",
"spacegroup": 218
},
{
"id": "mp-601867",
"created_at": "2022-09-04T14:42:22.757555Z",
"structure_string": "Ba12 Sn8 P16\n1.0\n19.692707 0.000000 0.000000\n0.000000 7.823147 0.000000\n0.000000 3.056119 7.379516\nBa Sn P\n12 8 16\ndirect\n0.059511 0.008787 0.737139 Ba\n0.440489 0.508787 0.737139 Ba\n0.317427 0.492699 0.208893 Ba\n0.565955 0.012562 0.740053 Ba\n0.559511 0.491213 0.262861 Ba\n0.065955 0.487438 0.259947 Ba\n0.940489 0.991213 0.262861 Ba\n0.934045 0.512562 0.740053 Ba\n0.817427 0.007301 0.791107 Ba\n0.434045 0.987438 0.259947 Ba\n0.682573 0.507301 0.791107 Ba\n0.182573 0.992699 0.208893 Ba\n0.757292 0.606847 0.316123 Sn\n0.121857 0.522594 0.790275 Sn\n0.378143 0.022594 0.790275 Sn\n0.257292 0.893153 0.683877 Sn\n0.621857 0.977406 0.209725 Sn\n0.878143 0.477406 0.209725 Sn\n0.242708 0.393153 0.683877 Sn\n0.742708 0.106847 0.316123 Sn\n0.318008 0.213542 0.958513 P\n0.935182 0.256479 0.493886 P\n0.818008 0.286458 0.041487 P\n0.446565 0.752692 0.998491 P\n0.202115 0.209296 0.490588 P\n0.064818 0.743521 0.506114 P\n0.797885 0.790704 0.509412 P\n0.702115 0.290704 0.509412 P\n0.946565 0.747308 0.001509 P\n0.564818 0.756479 0.493886 P\n0.435182 0.243521 0.506114 P\n0.181992 0.713542 0.958513 P\n0.053435 0.252692 0.998491 P\n0.681992 0.786458 0.041487 P\n0.553435 0.247308 0.001509 P\n0.297885 0.709296 0.490588 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Sn",
"P"
],
"chemical_system": "Ba-P-Sn",
"density": 4.5179361676394185,
"density_atomic": 0.031665599304937515,
"volume": 1136.8804251365184,
"volume_molar": 19.017927631835434,
"formula_full": "Ba12 Sn8 P16",
"formula_reduced": "Ba3(SnP2)2",
"formula_anonymous": "A2B3C4",
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"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:35:48.315000Z",
"spacegroup": 14
}
]
}