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{
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{
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"structure_string": "V4 Cr4 O12\n1.0\n5.106262 0.000586 0.000495\n-2.552508 1.473504 4.639973\n2.552736 -7.373022 4.641781\nV Cr O\n4 4 12\ndirect\n0.148071 0.871356 0.575162 V\n0.351578 0.876478 0.174162 V\n0.850336 0.125503 0.427157 V\n0.851536 0.629164 0.923329 V\n0.150189 0.375747 0.074753 Cr\n0.347380 0.370432 0.674781 Cr\n0.652811 0.627293 0.324173 Cr\n0.648664 0.127466 0.826899 Cr\n0.052572 0.524362 0.722806 O\n0.053157 0.026854 0.223199 O\n0.447384 0.873273 0.375095 O\n0.554029 0.623904 0.124429 O\n0.251522 0.776675 0.973225 O\n0.253008 0.279191 0.472668 O\n0.748310 0.719316 0.526453 O\n0.751644 0.225447 0.026479 O\n0.444989 0.373723 0.874699 O\n0.551287 0.125159 0.627608 O\n0.945726 0.977001 0.776547 O\n0.945807 0.471653 0.276377 O\n",
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{
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"created_at": "2022-09-04T14:42:58.955095Z",
"structure_string": "Yb4 Dy4 S12\n1.0\n3.938862 0.000000 0.000000\n0.000000 10.342717 0.000000\n0.000000 0.000000 10.742477\nYb Dy S\n4 4 12\ndirect\n0.750000 0.499481 0.687952 Yb\n0.750000 0.000519 0.187952 Yb\n0.250000 0.500519 0.312048 Yb\n0.250000 0.999481 0.812048 Yb\n0.250000 0.188633 0.495654 Dy\n0.250000 0.311367 0.995654 Dy\n0.750000 0.811367 0.504346 Dy\n0.750000 0.688633 0.004346 Dy\n0.250000 0.297765 0.734463 S\n0.250000 0.202235 0.234463 S\n0.750000 0.702235 0.265537 S\n0.750000 0.797765 0.765537 S\n0.750000 0.057482 0.621073 S\n0.750000 0.442518 0.121073 S\n0.250000 0.942518 0.378927 S\n0.250000 0.557482 0.878927 S\n0.250000 0.632729 0.545548 S\n0.250000 0.867271 0.045548 S\n0.750000 0.367271 0.454452 S\n0.750000 0.132729 0.954452 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Dy",
"S"
],
"chemical_system": "Dy-S-Yb",
"density": 6.552642992236912,
"density_atomic": 0.04570041630041013,
"volume": 437.6327749080158,
"volume_molar": 13.177430858427336,
"formula_full": "Yb4 Dy4 S12",
"formula_reduced": "YbDyS3",
"formula_anonymous": "ABC3",
"energy": -114.87132957,
"energy_per_atom": -5.7435664785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.83532957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.021377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.996000Z",
"spacegroup": 62
},
{
"id": "mp-11775",
"created_at": "2022-09-04T14:44:20.180164Z",
"structure_string": "Rb1 U1 O3\n1.0\n4.361177 0.000000 0.000000\n0.000000 4.361177 0.000000\n0.000000 0.000000 4.361177\nRb U O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"U",
"O"
],
"chemical_system": "O-Rb-U",
"density": 7.436880893861411,
"density_atomic": 0.06027800431190983,
"volume": 82.94899701933383,
"volume_molar": 9.990610719024977,
"formula_full": "Rb1 U1 O3",
"formula_reduced": "RbUO3",
"formula_anonymous": "ABC3",
"energy": -43.63863415,
"energy_per_atom": -8.72772683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.57763415,
"band_gap": 0.4542000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.177000Z",
"spacegroup": 221
}
]
}