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{
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{
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{
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},
{
"id": "mp-1042474",
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"structure_string": "Ba1 Mn1 Al1 Cu1 O5\n1.0\n3.711292 0.000000 0.000000\n0.000000 3.711292 0.000000\n0.000000 0.000000 8.171871\nBa Mn Al Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.007231 Ba\n0.000000 0.000000 0.682472 Mn\n0.500000 0.500000 0.462251 Al\n0.000000 0.000000 0.270732 Cu\n0.500000 0.000000 0.607916 O\n0.000000 0.500000 0.607916 O\n0.500000 0.000000 0.309256 O\n0.000000 0.500000 0.309256 O\n0.000000 0.000000 0.930857 O\n",
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{
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{
"id": "mp-772083",
"created_at": "2022-09-04T14:46:19.357482Z",
"structure_string": "Li3 Nb1 Co4 O8\n1.0\n3.053367 5.188371 0.000000\n-3.053367 5.188371 0.000000\n0.000000 3.601878 4.952835\nLi Nb Co O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.740213 0.740213 0.759651 O\n0.266394 0.741400 0.233236 O\n0.741400 0.266394 0.233236 O\n0.259787 0.259787 0.240349 O\n0.250015 0.250015 0.731455 O\n0.733606 0.258600 0.766764 O\n0.258600 0.733606 0.766764 O\n0.749985 0.749985 0.268545 O\n",
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{
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"structure_string": "Bi4 Sb4 Se12\n1.0\n4.113691 0.000000 0.000000\n0.000000 11.635594 0.000000\n0.000000 0.000000 12.417885\nBi Sb Se\n4 4 12\ndirect\n0.250000 0.168304 0.515953 Bi\n0.250000 0.331696 0.015953 Bi\n0.750000 0.831696 0.484047 Bi\n0.750000 0.668304 0.984047 Bi\n0.750000 0.458197 0.645098 Sb\n0.750000 0.041803 0.145098 Sb\n0.250000 0.541803 0.354902 Sb\n0.250000 0.958197 0.854902 Sb\n0.750000 0.052201 0.626718 Se\n0.750000 0.447799 0.126718 Se\n0.250000 0.947799 0.373282 Se\n0.250000 0.552201 0.873282 Se\n0.250000 0.308840 0.707893 Se\n0.250000 0.191160 0.207893 Se\n0.750000 0.691160 0.292107 Se\n0.750000 0.808840 0.792107 Se\n0.250000 0.630918 0.550539 Se\n0.250000 0.869082 0.050539 Se\n0.750000 0.369082 0.449461 Se\n0.750000 0.130918 0.949461 Se\n",
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{
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{
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{
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{
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"structure_string": "Li4 Mn3 Co1 O8\n1.0\n5.182737 -2.977386 0.000000\n5.182737 2.977386 0.000000\n3.472284 0.000000 4.865063\nLi Mn Co O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.246076 0.246076 0.246076 O\n0.754905 0.272817 0.754905 O\n0.272817 0.754905 0.754905 O\n0.754905 0.754905 0.272817 O\n0.753924 0.753924 0.753924 O\n0.245095 0.727183 0.245095 O\n0.727183 0.245095 0.245095 O\n0.245095 0.245095 0.727183 O\n",
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"energy_per_atom": -7.0589619325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.80539092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6991625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.725000Z",
"spacegroup": 166
},
{
"id": "mp-1194437",
"created_at": "2022-09-04T14:46:15.285348Z",
"structure_string": "Eu4 Sb8 S16\n1.0\n4.002113 0.000000 0.000000\n0.000000 11.476561 0.000000\n0.000000 0.000000 14.330882\nEu Sb S\n4 8 16\ndirect\n0.250000 0.263155 0.348166 Eu\n0.250000 0.763155 0.151834 Eu\n0.750000 0.736845 0.651834 Eu\n0.750000 0.236845 0.848166 Eu\n0.250000 0.068225 0.609180 Sb\n0.250000 0.568225 0.890820 Sb\n0.750000 0.931775 0.390820 Sb\n0.750000 0.431775 0.109180 Sb\n0.250000 0.109103 0.094355 Sb\n0.250000 0.609103 0.405645 Sb\n0.750000 0.890897 0.905645 Sb\n0.750000 0.390897 0.594355 Sb\n0.250000 0.324625 0.989036 S\n0.250000 0.824625 0.510964 S\n0.750000 0.675375 0.010964 S\n0.750000 0.175375 0.489036 S\n0.250000 0.261035 0.697886 S\n0.250000 0.761035 0.802114 S\n0.750000 0.738965 0.302114 S\n0.750000 0.238965 0.197886 S\n0.250000 0.056425 0.912921 S\n0.250000 0.556425 0.587079 S\n0.750000 0.943575 0.087079 S\n0.750000 0.443575 0.412921 S\n0.250000 0.008043 0.286353 S\n0.250000 0.508043 0.213647 S\n0.750000 0.991957 0.713647 S\n0.750000 0.491957 0.786353 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"Sb",
"S"
],
"chemical_system": "Eu-S-Sb",
"density": 5.285111003856964,
"density_atomic": 0.042538678602361754,
"volume": 658.2244893344063,
"volume_molar": 14.156859023038976,
"formula_full": "Eu4 Sb8 S16",
"formula_reduced": "Eu(SbS2)2",
"formula_anonymous": "AB2C4",
"energy": -169.39956085,
"energy_per_atom": -6.049984316071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -161.35156085,
"band_gap": 0.1394999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0008994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.380000Z",
"spacegroup": 62
}
]
}