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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": "Ba2 I4 O12\n1.0\n4.188203 6.320903 0.000000\n-4.188203 6.320903 0.000000\n0.000000 5.269723 6.695620\nBa I O\n2 4 12\ndirect\n0.644811 0.355189 0.750000 Ba\n0.355189 0.644811 0.250000 Ba\n0.155996 0.208047 0.306825 I\n0.791953 0.844004 0.193175 I\n0.844004 0.791953 0.693175 I\n0.208047 0.155996 0.806825 I\n0.240703 0.926638 0.423894 O\n0.073362 0.759297 0.076106 O\n0.759297 0.073362 0.576106 O\n0.926638 0.240703 0.923894 O\n0.406259 0.302251 0.149253 O\n0.697749 0.593741 0.350747 O\n0.283655 0.084744 0.008297 O\n0.915256 0.716345 0.491703 O\n0.716345 0.915256 0.991703 O\n0.084744 0.283655 0.508297 O\n0.302251 0.406259 0.649253 O\n0.593741 0.697749 0.850747 O\n",
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{
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"structure_string": "Rb6 As2\n1.0\n3.091289 -5.354270 0.000000\n3.091289 5.354270 0.000000\n0.000000 0.000000 10.891388\nRb As\n6 2\ndirect\n0.333333 0.666667 0.578275 Rb\n0.666667 0.333333 0.078275 Rb\n0.666667 0.333333 0.421725 Rb\n0.333333 0.666667 0.921725 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n",
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{
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{
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"structure_string": "Ba1 Al4\n1.0\n-2.288245 2.288245 5.676535\n2.288245 -2.288245 5.676535\n2.288245 2.288245 -5.676535\nBa Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.381072 0.381072 0.000000 Al\n0.618928 0.618928 0.000000 Al\n",
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{
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"structure_string": "La9 Ir6\n1.0\n6.292974 -4.489513 0.000000\n6.292974 4.489513 0.000000\n3.090080 0.000000 7.085807\nLa Ir\n9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.798459 0.798459 0.798459 La\n0.201541 0.201541 0.201541 La\n0.163027 0.391467 0.668401 La\n0.668401 0.163027 0.391467 La\n0.391467 0.668401 0.163027 La\n0.836973 0.608533 0.331599 La\n0.331599 0.836973 0.608533 La\n0.608533 0.331599 0.836973 La\n0.959391 0.162044 0.588467 Ir\n0.588467 0.959391 0.162044 Ir\n0.162044 0.588467 0.959391 Ir\n0.040609 0.837956 0.411533 Ir\n0.411533 0.040609 0.837956 Ir\n0.837956 0.411533 0.040609 Ir\n",
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{
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"updated_at": "2021-11-28T01:34:46.378000Z",
"spacegroup": 191
},
{
"id": "mp-1190285",
"created_at": "2022-09-04T14:40:07.935954Z",
"structure_string": "Ce6 Cd4 Pd13\n1.0\n-4.930376 4.930376 4.930376\n4.930376 -4.930376 4.930376\n4.930376 4.930376 -4.930376\nCe Cd Pd\n6 4 13\ndirect\n0.300090 0.000000 0.300090 Ce\n0.699910 0.000000 0.699910 Ce\n0.300090 0.300090 0.000000 Ce\n0.699910 0.699910 0.000000 Ce\n0.000000 0.300090 0.300090 Ce\n0.000000 0.699910 0.699910 Ce\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.345650 0.000000 0.654350 Pd\n0.654350 0.000000 0.345650 Pd\n0.345650 0.691300 0.345650 Pd\n0.654350 0.308700 0.654350 Pd\n0.654350 0.345650 0.000000 Pd\n0.345650 0.654350 0.000000 Pd\n0.345650 0.345650 0.691300 Pd\n0.654350 0.654350 0.308700 Pd\n0.000000 0.654350 0.345650 Pd\n0.000000 0.345650 0.654350 Pd\n0.691300 0.345650 0.345650 Pd\n0.308700 0.654350 0.654350 Pd\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Cd",
"Pd"
],
"chemical_system": "Cd-Ce-Pd",
"density": 9.26142689678521,
"density_atomic": 0.04797640728153894,
"volume": 479.40230007281673,
"volume_molar": 12.55229622480983,
"formula_full": "Ce6 Cd4 Pd13",
"formula_reduced": "Ce6Cd4Pd13",
"formula_anonymous": "A4B6C13",
"energy": -122.15861364,
"energy_per_atom": -5.311244071304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.15861364,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:49.336000Z",
"spacegroup": 229
},
{
"id": "mp-10339",
"created_at": "2022-09-04T14:40:03.937432Z",
"structure_string": "Sr4 Nb4 O12\n1.0\n5.751654 0.000000 0.000000\n0.000000 5.754906 0.000000\n0.000000 0.000000 8.196620\nSr Nb O\n4 4 12\ndirect\n0.000262 0.982530 0.750000 Sr\n0.499738 0.482530 0.750000 Sr\n0.500262 0.517470 0.250000 Sr\n0.999738 0.017470 0.250000 Sr\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.718927 0.280882 0.481102 O\n0.781073 0.780882 0.018898 O\n0.218927 0.219118 0.518898 O\n0.281073 0.719118 0.981102 O\n0.281073 0.719118 0.518898 O\n0.218927 0.219118 0.981102 O\n0.781073 0.780882 0.481102 O\n0.718927 0.280882 0.018898 O\n0.037692 0.494287 0.250000 O\n0.462308 0.994287 0.250000 O\n0.537692 0.005713 0.750000 O\n0.962308 0.505713 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 5.594692481399679,
"density_atomic": 0.07371641519600602,
"volume": 271.30999176806966,
"volume_molar": 8.169334800108784,
"formula_full": "Sr4 Nb4 O12",
"formula_reduced": "SrNbO3",
"formula_anonymous": "ABC3",
"energy": -170.15942396,
"energy_per_atom": -8.507971198,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -161.91542396,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0057517,
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"updated_at": "2021-11-28T01:35:04.828000Z",
"spacegroup": 62
}
]
}