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{
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{
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{
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{
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{
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{
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"structure_string": "Be4 Co2 N4 O12 F16\n1.0\n12.549003 0.000000 0.000000\n0.000000 6.075570 0.000000\n0.000000 1.231160 8.340551\nBe Co N O F\n4 2 4 12 16\ndirect\n0.113472 0.217462 0.420881 Be\n0.613472 0.782538 0.079119 Be\n0.886528 0.782538 0.579119 Be\n0.386528 0.217462 0.920881 Be\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.829829 0.463748 0.374545 N\n0.329829 0.536252 0.125455 N\n0.170171 0.536252 0.625455 N\n0.670171 0.463748 0.874545 N\n0.593735 0.103545 0.627669 O\n0.093735 0.896455 0.872331 O\n0.406265 0.896455 0.372331 O\n0.906265 0.103545 0.127669 O\n0.589624 0.151330 0.361623 O\n0.089624 0.848670 0.138377 O\n0.410376 0.848670 0.638377 O\n0.910376 0.151330 0.861623 O\n0.457843 0.279111 0.498280 O\n0.957843 0.720889 0.001720 O\n0.542157 0.720889 0.501720 O\n0.042157 0.279111 0.998280 O\n0.294287 0.512462 0.275412 F\n0.794287 0.487538 0.224588 F\n0.705713 0.487538 0.724588 F\n0.205713 0.512462 0.775412 F\n0.164975 0.009783 0.426596 F\n0.664975 0.990217 0.073404 F\n0.835025 0.990217 0.573404 F\n0.335025 0.009783 0.926596 F\n0.050389 0.374524 0.323055 F\n0.550389 0.625476 0.176945 F\n0.949611 0.625476 0.676945 F\n0.449611 0.374524 0.823055 F\n0.137279 0.303425 0.611693 F\n0.637279 0.696575 0.888307 F\n0.862721 0.696575 0.388307 F\n0.362721 0.303425 0.111693 F\n",
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{
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{
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{
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"structure_string": "Nd16 Mg4 Co4\n1.0\n0.000000 6.961973 6.961973\n6.961973 0.000000 6.961973\n6.961973 6.961973 0.000000\nNd Mg Co\n16 4 4\ndirect\n0.594184 0.594184 0.594184 Nd\n0.594184 0.594184 0.217447 Nd\n0.594184 0.217447 0.594184 Nd\n0.217447 0.594184 0.594184 Nd\n0.187715 0.812285 0.812285 Nd\n0.812285 0.187715 0.187715 Nd\n0.812285 0.187715 0.812285 Nd\n0.187715 0.812285 0.187715 Nd\n0.812285 0.812285 0.187715 Nd\n0.187715 0.187715 0.812285 Nd\n0.062743 0.437257 0.437257 Nd\n0.437257 0.062743 0.062743 Nd\n0.437257 0.062743 0.437257 Nd\n0.062743 0.437257 0.062743 Nd\n0.437257 0.437257 0.062743 Nd\n0.062743 0.062743 0.437257 Nd\n0.828781 0.828781 0.828781 Mg\n0.828781 0.828781 0.513657 Mg\n0.828781 0.513657 0.828781 Mg\n0.513657 0.828781 0.828781 Mg\n0.390387 0.390387 0.390387 Co\n0.390387 0.390387 0.828839 Co\n0.390387 0.828839 0.390387 Co\n0.828839 0.390387 0.390387 Co\n",
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"density_atomic": 0.03556184150688345,
"volume": 674.8806862365238,
"volume_molar": 16.93427703634059,
"formula_full": "Nd16 Mg4 Co4",
"formula_reduced": "Nd4MgCo",
"formula_anonymous": "ABC4",
"energy": -113.45360877,
"energy_per_atom": -4.72723369875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.45360877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.701000Z",
"spacegroup": 216
},
{
"id": "mp-1185365",
"created_at": "2022-09-04T14:42:22.030747Z",
"structure_string": "Li1 Mg2 Au1\n1.0\n0.000000 3.292628 3.292628\n3.292628 0.000000 3.292628\n3.292628 3.292628 0.000000\nLi Mg Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Au"
],
"chemical_system": "Au-Li-Mg",
"density": 5.873306975753776,
"density_atomic": 0.05602759679173409,
"volume": 71.39338877712012,
"volume_molar": 10.748525913730541,
"formula_full": "Li1 Mg2 Au1",
"formula_reduced": "LiMg2Au",
"formula_anonymous": "ABC2",
"energy": -10.28609153,
"energy_per_atom": -2.5715228825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.28609153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.127000Z",
"spacegroup": 225
}
]
}