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{
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{
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{
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{
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"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n1.676027 -2.902964 0.000000\n1.676027 2.902964 0.000000\n0.000000 0.000000 31.020740\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333333 0.666667 0.516985 Te\n0.333333 0.666667 0.639740 Te\n0.000000 0.000000 0.115662 Mo\n0.000000 0.000000 0.578389 W\n0.333333 0.666667 0.346915 W\n0.000000 0.000000 0.400846 Se\n0.000000 0.000000 0.292988 Se\n0.333333 0.666667 0.066796 S\n0.333333 0.666667 0.164519 S\n",
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"created_at": "2022-09-04T14:44:09.407254Z",
"structure_string": "Sr3 Al2 Sn2\n1.0\n-2.254115 2.491289 10.026835\n2.254115 -2.491289 10.026835\n2.254115 2.491289 -10.026835\nSr Al Sn\n3 2 2\ndirect\n0.182346 0.182346 0.000000 Sr\n0.817654 0.817654 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.436636 0.936636 0.500000 Al\n0.563364 0.063364 0.500000 Al\n0.358385 0.358385 0.000000 Sn\n0.641615 0.641615 0.000000 Sn\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"Al",
"Sn"
],
"chemical_system": "Al-Sn-Sr",
"density": 4.086253782409955,
"density_atomic": 0.031079498392842374,
"volume": 225.22886024480061,
"volume_molar": 19.376569994407962,
"formula_full": "Sr3 Al2 Sn2",
"formula_reduced": "Sr3(AlSn)2",
"formula_anonymous": "A2B2C3",
"energy": -24.08525142,
"energy_per_atom": -3.4407502028571426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.08525142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.192000Z",
"spacegroup": 71
},
{
"id": "mp-1210063",
"created_at": "2022-09-04T14:44:09.412004Z",
"structure_string": "Na4 Re4 O8\n1.0\n-2.969287 2.969287 5.660034\n2.969287 -2.969287 5.660034\n2.969287 2.969287 -5.660034\nNa Re O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Na\n0.375000 0.625000 0.750000 Na\n0.375000 0.625000 0.250000 Na\n0.375000 0.125000 0.750000 Na\n0.375000 0.125000 0.250000 Re\n0.875000 0.125000 0.750000 Re\n0.875000 0.125000 0.250000 Re\n0.875000 0.625000 0.750000 Re\n0.171604 0.379132 0.207528 O\n0.171604 0.964075 0.792472 O\n0.129132 0.421604 0.707528 O\n0.578396 0.870868 0.292472 O\n0.714075 0.421604 0.292472 O\n0.578396 0.285925 0.707528 O\n0.620868 0.828396 0.792472 O\n0.035925 0.828396 0.207528 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Re",
"O"
],
"chemical_system": "Na-O-Re",
"density": 8.025923748143796,
"density_atomic": 0.08015610353263562,
"volume": 199.61050119515338,
"volume_molar": 7.513015846071012,
"formula_full": "Na4 Re4 O8",
"formula_reduced": "NaReO2",
"formula_anonymous": "ABC2",
"energy": -115.46959086,
"energy_per_atom": -7.21684942875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.97359086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.911000Z",
"spacegroup": 141
}
]
}