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{
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{
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"band_gap": 0.2615999999999996,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:54.702000Z",
"spacegroup": 65
},
{
"id": "mp-1219110",
"created_at": "2022-09-04T14:40:15.936052Z",
"structure_string": "Sm2 Al2 Zn2\n1.0\n2.281034 5.267251 0.000000\n-2.281034 5.267251 0.000000\n0.000000 5.045602 5.382757\nSm Al Zn\n2 2 2\ndirect\n0.534803 0.534803 0.212077 Sm\n0.465197 0.465197 0.787923 Sm\n0.163426 0.163426 0.388560 Al\n0.836574 0.836574 0.611440 Al\n0.836775 0.836775 0.215428 Zn\n0.163225 0.163225 0.784572 Zn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Zn"
],
"chemical_system": "Al-Sm-Zn",
"density": 6.232879808325738,
"density_atomic": 0.04638747222808939,
"volume": 129.34526741396292,
"volume_molar": 12.982256783445433,
"formula_full": "Sm2 Al2 Zn2",
"formula_reduced": "SmAlZn",
"formula_anonymous": "ABC",
"energy": -22.13830605,
"energy_per_atom": -3.6897176750000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.13830605,
"band_gap": 0.0,
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"total_magnetization": 0.0001897,
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"updated_at": "2021-11-28T01:34:50.281000Z",
"spacegroup": 12
},
{
"id": "mp-17817",
"created_at": "2022-09-04T14:40:15.842946Z",
"structure_string": "Ca12 Ge8 P16\n1.0\n17.572168 0.000000 0.000000\n0.000000 7.088522 0.000000\n0.000000 2.648224 6.640003\nCa Ge P\n12 8 16\ndirect\n0.316950 0.011985 0.785077 Ca\n0.816950 0.488015 0.214923 Ca\n0.060117 0.011754 0.742582 Ca\n0.183050 0.511985 0.785077 Ca\n0.439762 0.995908 0.262419 Ca\n0.939762 0.504092 0.737581 Ca\n0.560238 0.004092 0.737581 Ca\n0.060238 0.495908 0.262419 Ca\n0.439883 0.511754 0.742582 Ca\n0.939883 0.988246 0.257418 Ca\n0.560117 0.488246 0.257418 Ca\n0.683050 0.988015 0.214923 Ca\n0.874499 0.030208 0.790949 Ge\n0.125501 0.969792 0.209051 Ge\n0.625501 0.530208 0.790949 Ge\n0.242449 0.084699 0.319557 Ge\n0.742449 0.415301 0.680443 Ge\n0.757551 0.915301 0.680443 Ge\n0.257551 0.584699 0.319557 Ge\n0.374499 0.469792 0.209051 Ge\n0.434123 0.253739 0.501658 P\n0.685051 0.723158 0.965557 P\n0.814949 0.223158 0.965557 P\n0.314949 0.276842 0.034443 P\n0.303164 0.772510 0.512516 P\n0.803164 0.727490 0.487484 P\n0.696836 0.227490 0.487484 P\n0.196836 0.272510 0.512516 P\n0.058687 0.251583 0.003545 P\n0.185051 0.776842 0.034443 P\n0.558687 0.248417 0.996455 P\n0.941313 0.748417 0.996455 P\n0.934123 0.246261 0.498342 P\n0.565877 0.746261 0.498342 P\n0.065877 0.753739 0.501658 P\n0.441313 0.751583 0.003545 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"P"
],
"chemical_system": "Ca-Ge-P",
"density": 3.127273128517315,
"density_atomic": 0.04352644390344154,
"volume": 827.0834180679199,
"volume_molar": 13.835591010741503,
"formula_full": "Ca12 Ge8 P16",
"formula_reduced": "Ca3(GeP2)2",
"formula_anonymous": "A2B3C4",
"energy": -176.18569762,
"energy_per_atom": -4.894047156111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.18569762,
"band_gap": 0.8651999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.200000Z",
"spacegroup": 14
}
]
}