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"structure_string": "La1 Th3 Ru8\n1.0\n8.987855 -2.729842 0.000000\n8.987855 2.729842 0.000000\n8.158732 0.000000 4.654962\nLa Th Ru\n1 3 8\ndirect\n0.124802 0.124802 0.124802 La\n0.624948 0.624948 0.624948 Th\n0.001377 0.001377 0.001377 Th\n0.498871 0.498871 0.498871 Th\n0.562288 0.562288 0.060529 Ru\n0.062561 0.062561 0.564719 Ru\n0.562288 0.060529 0.562288 Ru\n0.062561 0.564719 0.062561 Ru\n0.812549 0.812549 0.812549 Ru\n0.312508 0.312508 0.312508 Ru\n0.060529 0.562288 0.562288 Ru\n0.564719 0.062561 0.062561 Ru\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "La-Ru-Th",
"density": 11.948135755887838,
"density_atomic": 0.05253412966003401,
"volume": 228.42293338932288,
"volume_molar": 11.463292147355052,
"formula_full": "La1 Th3 Ru8",
"formula_reduced": "LaTh3Ru8",
"formula_anonymous": "AB3C8",
"energy": -104.69350789,
"energy_per_atom": -8.724458990833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -104.69350789,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:31.193000Z",
"spacegroup": 160
},
{
"id": "mp-697075",
"created_at": "2022-09-04T14:44:10.101259Z",
"structure_string": "Ti12 Zn12 N4\n1.0\n0.000000 5.756802 5.756802\n5.756802 0.000000 5.756802\n5.756802 5.756802 0.000000\nTi Zn N\n12 12 4\ndirect\n0.821453 0.821453 0.178547 Ti\n0.178547 0.178547 0.821453 Ti\n0.821453 0.178547 0.821453 Ti\n0.178547 0.821453 0.178547 Ti\n0.178547 0.821453 0.821453 Ti\n0.821453 0.178547 0.178547 Ti\n0.428547 0.428547 0.071453 Ti\n0.071453 0.071453 0.428547 Ti\n0.428547 0.071453 0.428547 Ti\n0.071453 0.428547 0.071453 Ti\n0.071453 0.428547 0.428547 Ti\n0.428547 0.071453 0.071453 Ti\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.755478 0.414841 0.414841 Zn\n0.414841 0.755478 0.414841 Zn\n0.414841 0.414841 0.755478 Zn\n0.414841 0.414841 0.414841 Zn\n0.494522 0.835159 0.835159 Zn\n0.835159 0.494522 0.835159 Zn\n0.835159 0.835159 0.494522 Zn\n0.835159 0.835159 0.835159 Zn\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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"elements": [
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"Zn",
"N"
],
"chemical_system": "N-Ti-Zn",
"density": 6.159360686415235,
"density_atomic": 0.07338108992875714,
"volume": 381.56969359795715,
"volume_molar": 8.20666573070346,
"formula_full": "Ti12 Zn12 N4",
"formula_reduced": "Ti3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -164.68123261,
"energy_per_atom": -5.881472593214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -163.23723261,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0196832,
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"updated_at": "2021-11-28T01:36:27.469000Z",
"spacegroup": 227
},
{
"id": "mp-1183815",
"created_at": "2022-09-04T14:44:10.097595Z",
"structure_string": "Dy1 Ag3\n1.0\n-2.210945 2.210945 4.236600\n2.210945 -2.210945 4.236600\n2.210945 2.210945 -4.236600\nDy Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Ag"
],
"chemical_system": "Ag-Dy",
"density": 9.744184464476952,
"density_atomic": 0.0482866037118466,
"volume": 82.83871079171888,
"volume_molar": 12.471659419116554,
"formula_full": "Dy1 Ag3",
"formula_reduced": "DyAg3",
"formula_anonymous": "AB3",
"energy": -14.02714628,
"energy_per_atom": -3.50678657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.02714628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.513000Z",
"spacegroup": 139
}
]
}