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{
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{
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{
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"id": "mp-1214087",
"created_at": "2022-09-04T14:42:40.826155Z",
"structure_string": "Ca12 As4 I12\n1.0\n-6.265369 6.265369 6.265369\n6.265369 -6.265369 6.265369\n6.265369 6.265369 -6.265369\nCa As I\n12 4 12\ndirect\n0.469710 0.484855 0.234855 Ca\n0.750000 0.234855 0.265145 Ca\n0.750000 0.015145 0.484855 Ca\n0.234855 0.469710 0.484855 Ca\n0.265145 0.750000 0.234855 Ca\n0.030290 0.265145 0.015145 Ca\n0.015145 0.030290 0.265145 Ca\n0.484855 0.750000 0.015145 Ca\n0.484855 0.234855 0.469710 Ca\n0.015145 0.484855 0.750000 Ca\n0.265145 0.015145 0.030290 Ca\n0.234855 0.265145 0.750000 Ca\n0.250000 0.250000 0.250000 As\n0.500000 0.000000 0.250000 As\n0.000000 0.250000 0.500000 As\n0.250000 0.500000 0.000000 As\n0.250000 0.753149 0.746851 I\n0.506297 0.503149 0.753149 I\n0.993703 0.746851 0.996851 I\n0.746851 0.250000 0.753149 I\n0.996851 0.993703 0.746851 I\n0.250000 0.996851 0.503149 I\n0.753149 0.506297 0.503149 I\n0.503149 0.250000 0.996851 I\n0.753149 0.746851 0.250000 I\n0.746851 0.996851 0.993703 I\n0.996851 0.503149 0.250000 I\n0.503149 0.753149 0.506297 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"As",
"I"
],
"chemical_system": "As-Ca-I",
"density": 3.8880589730025763,
"density_atomic": 0.028461519224112893,
"volume": 983.7844487330849,
"volume_molar": 21.15888724203443,
"formula_full": "Ca12 As4 I12",
"formula_reduced": "Ca3AsI3",
"formula_anonymous": "AB3C3",
"energy": -108.24615553,
"energy_per_atom": -3.8659341260714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.69815553,
"band_gap": 2.1921,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.219000Z",
"spacegroup": 214
},
{
"id": "mp-1173590",
"created_at": "2022-09-04T14:42:51.783794Z",
"structure_string": "Nb4 Se6\n1.0\n3.349215 0.000000 0.000000\n-3.349215 6.896093 1.931015\n0.000000 2.565508 10.007831\nNb Se\n4 6\ndirect\n0.012368 0.012368 0.585508 Nb\n0.027014 0.527014 0.747110 Nb\n0.993980 0.993980 0.945081 Nb\n0.003608 0.503608 0.093857 Nb\n0.250613 0.750613 0.192690 Se\n0.681454 0.681454 0.862316 Se\n0.699100 0.699100 0.526505 Se\n0.283688 0.283688 0.314412 Se\n0.691922 0.191922 0.028953 Se\n0.689585 0.189585 0.703568 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Nb",
"Se"
],
"chemical_system": "Nb-Se",
"density": 6.5428632974240895,
"density_atomic": 0.04660837314098083,
"volume": 214.55372342115518,
"volume_molar": 12.920727230243052,
"formula_full": "Nb4 Se6",
"formula_reduced": "Nb2Se3",
"formula_anonymous": "A2B3",
"energy": -70.01280231,
"energy_per_atom": -7.001280231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.18080231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.647000Z",
"spacegroup": 6
}
]
}