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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": "Al1 In1 Ag2 Se4\n1.0\n-3.059213 3.059213 5.802379\n3.059213 -3.059213 5.802379\n3.059213 3.059213 -5.802379\nAl In Ag Se\n1 1 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.601771 0.637504 0.504147 Se\n0.133357 0.097623 0.495853 Se\n0.902377 0.398229 0.035734 Se\n0.362496 0.866643 0.964266 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Al",
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-Al-In-Se",
"density": 5.147794187247591,
"density_atomic": 0.03683023337517036,
"volume": 217.2128511516117,
"volume_molar": 16.35107955644917,
"formula_full": "Al1 In1 Ag2 Se4",
"formula_reduced": "AlIn(AgSe2)2",
"formula_anonymous": "ABC2D4",
"energy": -32.17274133,
"energy_per_atom": -4.02159266625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.28474133,
"band_gap": 0.5087999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.058000Z",
"spacegroup": 82
},
{
"id": "mp-631543",
"created_at": "2022-09-04T14:47:35.739302Z",
"structure_string": "Al1 In1 B1\n1.0\n0.000000 3.013307 3.013307\n3.013307 0.000000 3.013307\n3.013307 3.013307 0.000000\nAl In B\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 B\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Al",
"In",
"B"
],
"chemical_system": "Al-B-In",
"density": 4.63098618567449,
"density_atomic": 0.05482278799332852,
"volume": 54.721770085189306,
"volume_molar": 10.984740069645573,
"formula_full": "Al1 In1 B1",
"formula_reduced": "AlInB",
"formula_anonymous": "ABC",
"energy": -10.01272011,
"energy_per_atom": -3.33757337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.01272011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.621000Z",
"spacegroup": 216
},
{
"id": "mp-1228995",
"created_at": "2022-09-04T14:42:40.717172Z",
"structure_string": "Al1 In1 Cu1 O4\n1.0\n8.352791 -1.675216 0.000000\n8.352791 1.675216 0.000000\n8.016814 0.000000 2.882042\nAl In Cu O\n1 1 1 4\ndirect\n0.585647 0.585647 0.585647 Al\n0.798718 0.798718 0.798718 In\n0.010541 0.010541 0.010541 Cu\n0.511626 0.511626 0.511626 O\n0.090968 0.090968 0.090968 O\n0.660749 0.660749 0.660749 O\n0.921413 0.921413 0.921413 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Al",
"In",
"Cu",
"O"
],
"chemical_system": "Al-Cu-In-O",
"density": 5.5452647507242645,
"density_atomic": 0.08678912537298156,
"volume": 80.65526608220873,
"volume_molar": 6.938819505461638,
"formula_full": "Al1 In1 Cu1 O4",
"formula_reduced": "AlInCuO4",
"formula_anonymous": "ABCD4",
"energy": -45.09784333,
"energy_per_atom": -6.442549047142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.34984333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0008418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.961000Z",
"spacegroup": 160
}
]
}