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{
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{
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{
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"structure_string": "Ce4 P8 O28\n1.0\n8.906503 0.000000 0.000000\n0.000000 8.906503 0.000000\n0.000000 0.000000 8.906503\nCe P O\n4 8 28\ndirect\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.602842 0.897158 0.102842 P\n0.102842 0.602842 0.897158 P\n0.397158 0.102842 0.897158 P\n0.897158 0.397158 0.102842 P\n0.897158 0.102842 0.602842 P\n0.397158 0.397158 0.397158 P\n0.602842 0.602842 0.602842 P\n0.102842 0.897158 0.397158 P\n0.556267 0.734771 0.072374 O\n0.072374 0.556267 0.734771 O\n0.500000 0.500000 0.500000 O\n0.265229 0.572374 0.943733 O\n0.765229 0.927626 0.056267 O\n0.427626 0.443733 0.234771 O\n0.427626 0.056267 0.734771 O\n0.500000 0.000000 0.000000 O\n0.572374 0.943733 0.265229 O\n0.072374 0.943733 0.234771 O\n0.443733 0.265229 0.927626 O\n0.927626 0.443733 0.265229 O\n0.943733 0.234771 0.072374 O\n0.927626 0.056267 0.765229 O\n0.572374 0.556267 0.765229 O\n0.943733 0.265229 0.572374 O\n0.056267 0.734771 0.427626 O\n0.556267 0.765229 0.572374 O\n0.234771 0.072374 0.943733 O\n0.056267 0.765229 0.927626 O\n0.265229 0.927626 0.443733 O\n0.765229 0.572374 0.556267 O\n0.443733 0.234771 0.427626 O\n0.734771 0.072374 0.556267 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.234771 0.427626 0.443733 O\n0.734771 0.427626 0.056267 O\n",
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{
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{
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"created_at": "2022-09-04T14:47:38.134432Z",
"structure_string": "Sr4 Lu8 Se16\n1.0\n4.089803 0.000000 0.000000\n0.000000 12.530582 0.000000\n0.000000 0.000000 14.777105\nSr Lu Se\n4 8 16\ndirect\n0.250000 0.759976 0.333788 Sr\n0.250000 0.259976 0.166212 Sr\n0.750000 0.240024 0.666212 Sr\n0.750000 0.740024 0.833788 Sr\n0.250000 0.439255 0.389199 Lu\n0.250000 0.939255 0.110801 Lu\n0.750000 0.560745 0.610801 Lu\n0.750000 0.060745 0.889199 Lu\n0.250000 0.417201 0.902649 Lu\n0.250000 0.917201 0.597351 Lu\n0.750000 0.582799 0.097351 Lu\n0.750000 0.082799 0.402649 Lu\n0.250000 0.204698 0.831575 Se\n0.250000 0.704698 0.668425 Se\n0.750000 0.795302 0.168425 Se\n0.750000 0.295302 0.331575 Se\n0.250000 0.128033 0.530393 Se\n0.250000 0.628033 0.969607 Se\n0.750000 0.871967 0.469607 Se\n0.750000 0.371967 0.030393 Se\n0.250000 0.028212 0.284569 Se\n0.250000 0.528212 0.215431 Se\n0.750000 0.971788 0.715431 Se\n0.750000 0.471788 0.784569 Se\n0.250000 0.409344 0.576461 Se\n0.250000 0.909344 0.923539 Se\n0.750000 0.590656 0.423539 Se\n0.750000 0.090656 0.076461 Se\n",
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{
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{
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{
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{
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{
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"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 4.619779117025487,
"density_atomic": 0.09407889323637243,
"volume": 318.88130236210634,
"volume_molar": 6.401160295189083,
"formula_full": "Li8 Mo6 O16",
"formula_reduced": "Li4Mo3O8",
"formula_anonymous": "A3B4C8",
"energy": -220.8115113,
"energy_per_atom": -7.36038371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.6075113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.198000Z",
"spacegroup": 166
},
{
"id": "mp-1112917",
"created_at": "2022-09-04T14:47:07.464053Z",
"structure_string": "Cs2 Er1 Cu1 Cl6\n1.0\n0.000000 5.249045 5.249045\n5.249045 0.000000 5.249045\n5.249045 5.249045 0.000000\nCs Er Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cu\n0.749360 0.250640 0.250640 Cl\n0.250640 0.250640 0.749360 Cl\n0.250640 0.749360 0.749360 Cl\n0.250640 0.749360 0.250640 Cl\n0.749360 0.250640 0.749360 Cl\n0.749360 0.749360 0.250640 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Er",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-Er",
"density": 4.072198428904191,
"density_atomic": 0.034572367144177996,
"volume": 289.2483456020455,
"volume_molar": 17.41894251812645,
"formula_full": "Cs2 Er1 Cu1 Cl6",
"formula_reduced": "Cs2ErCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.16092721,
"energy_per_atom": -4.3160927209999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.47692721,
"band_gap": 2.1700000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.118000Z",
"spacegroup": 225
}
]
}