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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:21.155970Z",
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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": "Mn4 Te4\n1.0\n3.921046 0.000000 0.000000\n0.000000 6.895619 0.000000\n0.000000 0.000000 7.521013\nMn Te\n4 4\ndirect\n0.250000 0.904583 0.730926 Mn\n0.250000 0.595417 0.230926 Mn\n0.750000 0.095417 0.269074 Mn\n0.750000 0.404583 0.769074 Mn\n0.250000 0.249040 0.542795 Te\n0.250000 0.250960 0.042795 Te\n0.750000 0.750960 0.457205 Te\n0.750000 0.749040 0.957205 Te\n",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.457000Z",
"spacegroup": 62
},
{
"id": "mp-1094585",
"created_at": "2022-09-04T14:46:57.011808Z",
"structure_string": "Mg3 Sb3\n1.0\n1.623638 -8.612045 0.000000\n1.623638 8.612045 0.000000\n0.000000 0.000000 5.453766\nMg Sb\n3 3\ndirect\n0.999162 0.000838 0.000000 Mg\n0.667283 0.332717 0.000000 Mg\n0.109073 0.890927 0.500000 Mg\n0.340481 0.659519 0.000000 Sb\n0.463423 0.536577 0.500000 Sb\n0.753912 0.246088 0.500000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 4.770836375630732,
"density_atomic": 0.03933953816027823,
"volume": 152.51831314222946,
"volume_molar": 15.308112503671062,
"formula_full": "Mg3 Sb3",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -17.83764031,
"energy_per_atom": -2.972940051666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.26164031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0394804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.487000Z",
"spacegroup": 38
},
{
"id": "mp-1220844",
"created_at": "2022-09-04T14:47:38.510564Z",
"structure_string": "Na9 Sm1 Si4 Se12\n1.0\n6.111046 7.735229 0.000000\n-6.111046 7.735229 0.000000\n0.000000 1.061987 6.990941\nNa Sm Si Se\n9 1 4 12\ndirect\n0.502373 0.001468 0.246802 Na\n0.998532 0.497627 0.753198 Na\n0.173885 0.326798 0.248667 Na\n0.673202 0.826115 0.751333 Na\n0.823592 0.670564 0.251525 Na\n0.329436 0.176408 0.748475 Na\n0.585485 0.414515 0.000000 Na\n0.422329 0.577671 0.500000 Na\n0.909213 0.090787 0.000000 Na\n0.082158 0.917842 0.500000 Sm\n0.824022 0.329484 0.467644 Si\n0.328278 0.823660 0.978356 Si\n0.670516 0.175978 0.532356 Si\n0.176340 0.671722 0.021644 Si\n0.028403 0.207077 0.606896 Se\n0.529968 0.719990 0.110899 Se\n0.722417 0.527762 0.615743 Se\n0.211415 0.022637 0.125872 Se\n0.472238 0.277583 0.384257 Se\n0.977363 0.788585 0.874128 Se\n0.792923 0.971597 0.393104 Se\n0.280010 0.470032 0.889101 Se\n0.876516 0.373942 0.147200 Se\n0.359763 0.876439 0.649552 Se\n0.626058 0.123484 0.852800 Se\n0.123561 0.640237 0.350448 Se\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Sm",
"Si",
"Se"
],
"chemical_system": "Na-Se-Si-Sm",
"density": 3.5604460145418364,
"density_atomic": 0.039338607893811495,
"volume": 660.9283193290162,
"volume_molar": 15.308474504882938,
"formula_full": "Na9 Sm1 Si4 Se12",
"formula_reduced": "Na9Sm(SiSe3)4",
"formula_anonymous": "AB4C9D12",
"energy": -112.31598852000002,
"energy_per_atom": -4.319845712307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.65198852,
"band_gap": 2.3999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.547000Z",
"spacegroup": 5
}
]
}