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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": "Na2 Co1 Ag1 F6\n1.0\n5.976178 0.000000 0.000000\n2.988089 5.175522 0.000000\n2.988089 1.725174 4.879529\nNa Co Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ag\n0.229810 0.770190 0.229810 F\n0.770190 0.770190 0.229810 F\n0.770190 0.229810 0.770190 F\n0.770190 0.229810 0.229810 F\n0.229810 0.770190 0.770190 F\n0.229810 0.229810 0.770190 F\n",
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{
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"created_at": "2022-09-04T14:47:07.362528Z",
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{
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"energy_uncorrected": -174.99965634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3732424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.495000Z",
"spacegroup": 187
},
{
"id": "mp-11919",
"created_at": "2022-09-04T14:47:07.388178Z",
"structure_string": "Sr2 Be4 N4\n1.0\n-2.809978 2.809978 3.816712\n2.809978 -2.809978 3.816712\n2.809978 2.809978 -3.816712\nSr Be N\n2 4 4\ndirect\n0.750000 0.750000 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.127285 0.627285 0.754570 Be\n0.627285 0.872715 0.500000 Be\n0.872715 0.372715 0.245430 Be\n0.372715 0.127285 0.500000 Be\n0.167828 0.332172 0.500000 N\n0.667828 0.167828 0.835655 N\n0.332172 0.832172 0.164345 N\n0.832172 0.667828 0.500000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Be",
"N"
],
"chemical_system": "Be-N-Sr",
"density": 3.6822906349266322,
"density_atomic": 0.08295542236671435,
"volume": 120.54667090710244,
"volume_molar": 7.259490203519677,
"formula_full": "Sr2 Be4 N4",
"formula_reduced": "Sr(BeN)2",
"formula_anonymous": "AB2C2",
"energy": -63.67528218,
"energy_per_atom": -6.367528218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.23128218,
"band_gap": 2.0467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.198000Z",
"spacegroup": 140
}
]
}