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{
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{
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"structure_string": "Cr4 Bi32 O60\n1.0\n12.070801 0.000000 0.000000\n0.000000 9.802005 0.000000\n0.000000 3.383876 13.648837\nCr Bi O\n4 32 60\ndirect\n0.250000 0.355269 0.481777 Cr\n0.250000 0.731491 0.755190 Cr\n0.750000 0.644731 0.518223 Cr\n0.750000 0.268509 0.244810 Cr\n0.750000 0.344210 0.736084 Bi\n0.411275 0.663107 0.518068 Bi\n0.573258 0.659227 0.244782 Bi\n0.750000 0.664692 0.023418 Bi\n0.588725 0.336893 0.481932 Bi\n0.071237 0.671851 0.011430 Bi\n0.559674 0.951413 0.389242 Bi\n0.579150 0.019101 0.876583 Bi\n0.911275 0.336893 0.481932 Bi\n0.059674 0.048587 0.610758 Bi\n0.399764 0.312298 0.239081 Bi\n0.750000 0.962144 0.126272 Bi\n0.250000 0.655790 0.263916 Bi\n0.428763 0.671851 0.011430 Bi\n0.600236 0.687702 0.760919 Bi\n0.899764 0.687702 0.760919 Bi\n0.920850 0.019101 0.876583 Bi\n0.571237 0.328149 0.988570 Bi\n0.926742 0.659227 0.244782 Bi\n0.928763 0.328149 0.988570 Bi\n0.426742 0.340773 0.755218 Bi\n0.250000 0.335308 0.976582 Bi\n0.250000 0.990728 0.353292 Bi\n0.940326 0.951413 0.389242 Bi\n0.420850 0.980899 0.123417 Bi\n0.440326 0.048587 0.610758 Bi\n0.250000 0.037856 0.873728 Bi\n0.088725 0.663107 0.518068 Bi\n0.079150 0.980899 0.123417 Bi\n0.100236 0.312298 0.239081 Bi\n0.073258 0.340773 0.755218 Bi\n0.750000 0.009272 0.646708 Bi\n0.476941 0.743754 0.375370 O\n0.581318 0.884902 0.197630 O\n0.750000 0.302434 0.122357 O\n0.250000 0.468790 0.190630 O\n0.750000 0.093381 0.287351 O\n0.750000 0.811743 0.526665 O\n0.863218 0.336001 0.284591 O\n0.576464 0.609550 0.097654 O\n0.750000 0.806447 0.758749 O\n0.636782 0.336001 0.284591 O\n0.250000 0.193553 0.241251 O\n0.603261 0.281466 0.831041 O\n0.750000 0.102078 0.769945 O\n0.250000 0.697566 0.877643 O\n0.927665 0.103238 0.016647 O\n0.137104 0.438483 0.425665 O\n0.750000 0.637119 0.401584 O\n0.418682 0.115098 0.802370 O\n0.547249 0.124323 0.479077 O\n0.637104 0.561517 0.574335 O\n0.072335 0.896762 0.983353 O\n0.363218 0.663999 0.715409 O\n0.896739 0.281466 0.831041 O\n0.362896 0.438483 0.425665 O\n0.076464 0.390450 0.902346 O\n0.931257 0.934178 0.700422 O\n0.918682 0.884902 0.197630 O\n0.423536 0.390450 0.902346 O\n0.567988 0.714834 0.901979 O\n0.952751 0.124323 0.479077 O\n0.432012 0.285166 0.098021 O\n0.067988 0.285166 0.098021 O\n0.250000 0.285017 0.822328 O\n0.750000 0.714983 0.177672 O\n0.932012 0.714834 0.901979 O\n0.750000 0.892618 0.988431 O\n0.081318 0.115098 0.802370 O\n0.136782 0.663999 0.715409 O\n0.976941 0.256246 0.624630 O\n0.047249 0.875677 0.520923 O\n0.427665 0.896762 0.983353 O\n0.023059 0.743754 0.375370 O\n0.923536 0.609550 0.097654 O\n0.250000 0.188257 0.473335 O\n0.452751 0.875677 0.520923 O\n0.750000 0.269679 0.535418 O\n0.250000 0.730321 0.464582 O\n0.103261 0.718534 0.168959 O\n0.068743 0.065822 0.299578 O\n0.572335 0.103238 0.016647 O\n0.862896 0.561517 0.574335 O\n0.431257 0.065822 0.299578 O\n0.523059 0.256246 0.624630 O\n0.250000 0.362881 0.598416 O\n0.250000 0.897922 0.230055 O\n0.250000 0.906619 0.712649 O\n0.250000 0.107382 0.011569 O\n0.750000 0.531210 0.809370 O\n0.568743 0.934178 0.700422 O\n0.396739 0.718534 0.168959 O\n",
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{
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"created_at": "2022-09-04T14:43:39.648371Z",
"structure_string": "Dy1 Si1 Ag1\n1.0\n0.000000 0.000000 -3.616803\n-4.425104 -0.000327 0.000000\n-2.212269 3.833546 0.000000\nDy Si Ag\n1 1 1\ndirect\n0.000000 0.000025 0.999964 Dy\n0.500000 0.666595 0.666850 Si\n0.500000 0.333280 0.333287 Ag\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ag"
],
"chemical_system": "Ag-Dy-Si",
"density": 8.077157096726896,
"density_atomic": 0.04889379189529083,
"volume": 61.3574828973112,
"volume_molar": 12.316779956230024,
"formula_full": "Dy1 Si1 Ag1",
"formula_reduced": "DySiAg",
"formula_anonymous": "ABC",
"energy": -14.28986513,
"energy_per_atom": -4.763288376666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.36086513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.987000Z",
"spacegroup": 187
},
{
"id": "mp-13995",
"created_at": "2022-09-04T14:47:06.224862Z",
"structure_string": "Hg4 Ge2 O8\n1.0\n0.000000 5.627999 5.830788\n3.369347 0.000000 5.830788\n3.369347 5.627999 0.000000\nHg Ge O\n4 2 8\ndirect\n0.682062 0.317938 0.682062 Hg\n0.317938 0.682062 0.317938 Hg\n0.567938 0.932062 0.567938 Hg\n0.932062 0.567938 0.932062 Hg\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Ge\n0.962361 0.871581 0.836564 O\n0.329494 0.836564 0.871581 O\n0.836564 0.329494 0.962361 O\n0.871581 0.962361 0.329494 O\n0.287639 0.378419 0.413436 O\n0.920506 0.413436 0.378419 O\n0.378419 0.287639 0.920506 O\n0.413436 0.920506 0.287639 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Ge",
"O"
],
"chemical_system": "Ge-Hg-O",
"density": 8.077130594325682,
"density_atomic": 0.06330981391259576,
"volume": 221.1347520200915,
"volume_molar": 9.512175739947752,
"formula_full": "Hg4 Ge2 O8",
"formula_reduced": "Hg2GeO4",
"formula_anonymous": "AB2C4",
"energy": -67.90623341,
"energy_per_atom": -4.8504452435714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.41023341,
"band_gap": 1.0221999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.690000Z",
"spacegroup": 70
}
]
}