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{
"id": "mp-1105854",
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{
"id": "mp-1105851",
"created_at": "2022-09-04T14:43:40.536560Z",
"structure_string": "Hf10 Cu2 Sb6\n1.0\n4.287486 -7.426143 0.000000\n4.287486 7.426143 0.000000\n0.000000 0.000000 5.758932\nHf Cu Sb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Hf\n0.333333 0.666667 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.666667 0.333333 0.500000 Hf\n0.734776 0.734776 0.750000 Hf\n0.265224 0.000000 0.750000 Hf\n0.000000 0.265224 0.750000 Hf\n0.265224 0.265224 0.250000 Hf\n0.734776 0.000000 0.250000 Hf\n0.000000 0.734776 0.250000 Hf\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.385298 0.385298 0.750000 Sb\n0.614702 0.000000 0.750000 Sb\n0.000000 0.614702 0.750000 Sb\n0.614702 0.614702 0.250000 Sb\n0.385298 0.000000 0.250000 Sb\n0.000000 0.385298 0.250000 Sb\n",
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{
"id": "mp-1105850",
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{
"id": "mp-1105849",
"created_at": "2022-09-04T14:45:26.439918Z",
"structure_string": "La4 Zn10 Pb2\n1.0\n4.590927 0.000000 0.000000\n-2.295464 8.497710 0.000000\n0.000000 0.000000 9.254144\nLa Zn Pb\n4 10 2\ndirect\n0.792136 0.584272 0.250000 La\n0.207864 0.415728 0.750000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.185813 0.371627 0.392551 Zn\n0.814187 0.628373 0.607449 Zn\n0.185813 0.371627 0.107449 Zn\n0.814187 0.628373 0.892551 Zn\n0.341933 0.683866 0.488077 Zn\n0.658067 0.316134 0.511923 Zn\n0.341933 0.683866 0.011923 Zn\n0.658067 0.316134 0.988077 Zn\n0.605781 0.211562 0.250000 Zn\n0.394219 0.788438 0.750000 Zn\n0.444278 0.888556 0.250000 Pb\n0.555722 0.111444 0.750000 Pb\n",
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{
"id": "mp-1105847",
"created_at": "2022-09-04T14:41:50.497923Z",
"structure_string": "Zr2 S2 O14\n1.0\n-6.558236 0.000000 0.000000\n-3.279118 -5.936502 0.000000\n-1.008226 0.000000 8.438296\nZr S O\n2 2 14\ndirect\n0.064451 0.871098 0.250000 Zr\n0.935549 0.128902 0.750000 Zr\n0.619525 0.760950 0.250000 S\n0.380475 0.239050 0.750000 S\n0.944076 0.109107 0.476126 O\n0.946817 0.109107 0.023874 O\n0.055924 0.890893 0.523874 O\n0.053183 0.890893 0.976126 O\n0.633863 0.622871 0.390837 O\n0.743266 0.622871 0.109163 O\n0.366137 0.377129 0.609163 O\n0.256734 0.377129 0.890837 O\n0.364437 0.920103 0.223840 O\n0.715461 0.920103 0.276160 O\n0.635563 0.079897 0.776160 O\n0.284539 0.079897 0.723840 O\n0.218876 0.562248 0.250000 O\n0.781124 0.437752 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:48:09.763332Z",
"structure_string": "Lu4 Cu4 S8\n1.0\n3.932003 0.000000 0.000000\n0.000000 6.196226 0.000000\n0.000000 0.000000 13.182080\nLu Cu S\n4 4 8\ndirect\n0.282064 0.753806 0.634209 Lu\n0.782064 0.746194 0.365791 Lu\n0.717936 0.253806 0.865791 Lu\n0.217936 0.246194 0.134209 Lu\n0.706495 0.348237 0.556363 Cu\n0.206495 0.151763 0.443637 Cu\n0.293505 0.848237 0.943637 Cu\n0.793505 0.651763 0.056363 Cu\n0.778252 0.519029 0.707258 S\n0.278252 0.980971 0.292742 S\n0.221748 0.019029 0.792742 S\n0.721748 0.480971 0.207258 S\n0.784014 0.984338 0.539966 S\n0.284014 0.515662 0.460034 S\n0.215986 0.484338 0.960034 S\n0.715986 0.015662 0.039966 S\n",
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{
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{
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"structure_string": "Ce10 Sn6\n1.0\n0.000000 0.000000 -6.811725\n0.000000 -9.381270 0.000000\n-8.144219 4.690635 0.000000\nCe Sn\n10 6\ndirect\n0.500000 0.333375 0.666749 Ce\n0.500000 0.666625 0.333251 Ce\n0.000000 0.666625 0.333251 Ce\n0.000000 0.333375 0.666749 Ce\n0.750000 0.250689 0.000000 Ce\n0.750000 0.749253 0.749234 Ce\n0.750000 0.000019 0.250766 Ce\n0.250000 0.749311 0.000000 Ce\n0.250000 0.250747 0.250766 Ce\n0.250000 0.999981 0.749234 Ce\n0.750000 0.610248 0.000000 Sn\n0.750000 0.389941 0.390074 Sn\n0.750000 0.999867 0.609926 Sn\n0.250000 0.389752 0.000000 Sn\n0.250000 0.610059 0.609926 Sn\n0.250000 0.000133 0.390074 Sn\n",
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.56071172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.998000Z",
"spacegroup": 62
},
{
"id": "mp-1105840",
"created_at": "2022-09-04T14:39:23.406345Z",
"structure_string": "Nb6 V2 Se12\n1.0\n3.036114 -5.258703 0.000000\n3.036114 5.258703 0.000000\n0.000000 0.000000 12.745257\nNb V Se\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.999591 Nb\n0.666667 0.333333 0.000409 Nb\n0.666667 0.333333 0.499591 Nb\n0.333333 0.666667 0.500409 Nb\n0.333333 0.666667 0.250000 V\n0.666667 0.333333 0.750000 V\n0.332692 0.331090 0.368198 Se\n0.668910 0.001602 0.368198 Se\n0.998398 0.667308 0.368198 Se\n0.331090 0.332692 0.631802 Se\n0.001602 0.668910 0.631802 Se\n0.667308 0.998398 0.631802 Se\n0.667308 0.668910 0.868198 Se\n0.331090 0.998398 0.868198 Se\n0.001602 0.332692 0.868198 Se\n0.668910 0.667308 0.131802 Se\n0.998398 0.331090 0.131802 Se\n0.332692 0.001602 0.131802 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"V",
"Se"
],
"chemical_system": "Nb-Se-V",
"density": 6.556118081619706,
"density_atomic": 0.04914221016320806,
"volume": 406.98210222082486,
"volume_molar": 12.25451753187258,
"formula_full": "Nb6 V2 Se12",
"formula_reduced": "Nb3VSe6",
"formula_anonymous": "AB3C6",
"energy": -144.3300181,
"energy_per_atom": -7.216500904999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.6660181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.006147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.565000Z",
"spacegroup": 182
}
]
}