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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": "La12 Yb12 S36\n1.0\n4.078317 0.000000 0.000000\n0.000000 16.685207 0.000000\n0.000000 0.000000 21.225401\nLa Yb S\n12 12 36\ndirect\n0.250000 0.160277 0.752942 La\n0.250000 0.697654 0.425344 La\n0.750000 0.672252 0.092094 La\n0.750000 0.802346 0.925344 La\n0.750000 0.172252 0.407906 La\n0.750000 0.339723 0.252942 La\n0.250000 0.197654 0.074656 La\n0.250000 0.660277 0.747058 La\n0.250000 0.327748 0.907906 La\n0.750000 0.839723 0.247058 La\n0.750000 0.302346 0.574656 La\n0.250000 0.827748 0.592094 La\n0.250000 0.596448 0.253910 Yb\n0.750000 0.903552 0.753910 Yb\n0.250000 0.568042 0.917462 Yb\n0.250000 0.068042 0.582538 Yb\n0.750000 0.931958 0.417462 Yb\n0.750000 0.053041 0.928346 Yb\n0.750000 0.403552 0.746090 Yb\n0.250000 0.446959 0.428346 Yb\n0.750000 0.431958 0.082538 Yb\n0.750000 0.553041 0.571654 Yb\n0.250000 0.096448 0.246090 Yb\n0.250000 0.946959 0.071654 Yb\n0.250000 0.930485 0.937596 S\n0.250000 0.322935 0.675129 S\n0.250000 0.233318 0.319369 S\n0.750000 0.449247 0.936795 S\n0.750000 0.949247 0.563205 S\n0.250000 0.050753 0.436795 S\n0.250000 0.443302 0.300685 S\n0.750000 0.339906 0.438212 S\n0.750000 0.177065 0.175129 S\n0.250000 0.468699 0.816502 S\n0.750000 0.069515 0.062404 S\n0.750000 0.531301 0.183498 S\n0.250000 0.943302 0.199315 S\n0.250000 0.704489 0.992323 S\n0.250000 0.822935 0.824871 S\n0.250000 0.660094 0.561788 S\n0.750000 0.839906 0.061788 S\n0.750000 0.795511 0.492323 S\n0.750000 0.266682 0.819369 S\n0.250000 0.204489 0.507677 S\n0.250000 0.733318 0.180631 S\n0.750000 0.651000 0.850047 S\n0.750000 0.766682 0.680631 S\n0.250000 0.430485 0.562404 S\n0.750000 0.556698 0.699315 S\n0.750000 0.056698 0.800685 S\n0.250000 0.349000 0.149953 S\n0.750000 0.151000 0.649953 S\n0.250000 0.550753 0.063205 S\n0.750000 0.569515 0.437596 S\n0.750000 0.031301 0.316502 S\n0.750000 0.295511 0.007677 S\n0.750000 0.677065 0.324871 S\n0.250000 0.849000 0.350047 S\n0.250000 0.968699 0.683498 S\n0.250000 0.160094 0.938212 S\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "La-S-Yb",
"density": 5.6308184021721885,
"density_atomic": 0.04154155678754135,
"volume": 1444.3368193171443,
"volume_molar": 14.49666605129755,
"formula_full": "La12 Yb12 S36",
"formula_reduced": "LaYbS3",
"formula_anonymous": "ABC3",
"energy": -351.9614261,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.8534261,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 62
},
{
"id": "mp-1183929",
"created_at": "2022-09-04T14:39:44.867105Z",
"structure_string": "Cs1 Na1 O3\n1.0\n4.448345 0.000000 0.000000\n0.000000 4.448345 0.000000\n0.000000 0.000000 4.448345\nCs Na O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Na",
"O"
],
"chemical_system": "Cs-Na-O",
"density": 3.846421940332156,
"density_atomic": 0.05680343735707933,
"volume": 88.02284214895064,
"volume_molar": 10.601718910324832,
"formula_full": "Cs1 Na1 O3",
"formula_reduced": "CsNaO3",
"formula_anonymous": "ABC3",
"energy": -18.42126755,
"energy_per_atom": -3.68425351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.36026755,
"band_gap": 0.0,
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"total_magnetization": 8.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.373000Z",
"spacegroup": 221
}
]
}