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{
"id": "mp-1177403",
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"structure_string": "Li4 Fe1 P6 H8 O22\n1.0\n6.977122 0.000000 0.000000\n0.517534 7.469157 0.000000\n2.027027 0.622596 8.323579\nLi Fe P H O\n4 1 6 8 22\ndirect\n0.927436 0.648390 0.418751 Li\n0.683719 0.553734 0.758765 Li\n0.316281 0.446266 0.241235 Li\n0.072564 0.351610 0.581249 Li\n0.000000 0.000000 0.000000 Fe\n0.779664 0.979279 0.694073 P\n0.557122 0.789370 0.167493 P\n0.343579 0.709357 0.493296 P\n0.656421 0.290643 0.506704 P\n0.442878 0.210630 0.832507 P\n0.220336 0.020721 0.305927 P\n0.264722 0.761329 0.812095 H\n0.275467 0.731317 0.994309 H\n0.976886 0.614143 0.120011 H\n0.036933 0.586638 0.816596 H\n0.963067 0.413362 0.183404 H\n0.023114 0.385857 0.879989 H\n0.724533 0.268683 0.005691 H\n0.735278 0.238671 0.187905 H\n0.438522 0.983394 0.187799 O\n0.245992 0.910097 0.472836 O\n0.804297 0.785080 0.661709 O\n0.068968 0.933605 0.242241 O\n0.767957 0.820002 0.086009 O\n0.182991 0.773102 0.924384 O\n0.548679 0.720879 0.355086 O\n0.397847 0.683050 0.651670 O\n0.448032 0.659784 0.099817 O\n0.982891 0.474372 0.800730 O\n0.210757 0.577315 0.451928 O\n0.789243 0.422685 0.548072 O\n0.017109 0.525628 0.199270 O\n0.551968 0.340216 0.900183 O\n0.602153 0.316950 0.348330 O\n0.451321 0.279121 0.644914 O\n0.817009 0.226898 0.075616 O\n0.232043 0.179998 0.913991 O\n0.931032 0.066395 0.757759 O\n0.195703 0.214920 0.338291 O\n0.754008 0.089903 0.527164 O\n0.561478 0.016606 0.812201 O\n",
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{
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"structure_string": "Li2 Nb16 O20\n1.0\n-3.078789 3.078789 12.880375\n3.078789 -3.078789 12.880375\n3.078789 3.078789 -12.880375\nLi Nb O\n2 16 20\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.799658 0.045558 0.245900 Nb\n0.626081 0.882005 0.255925 Nb\n0.303758 0.049658 0.254100 Nb\n0.120156 0.876081 0.244075 Nb\n0.629844 0.373919 0.255925 Nb\n0.795558 0.049658 0.745900 Nb\n0.632005 0.876081 0.755925 Nb\n0.446242 0.200342 0.245900 Nb\n0.123919 0.367995 0.244075 Nb\n0.626081 0.370156 0.744075 Nb\n0.950342 0.204442 0.254100 Nb\n0.123919 0.879844 0.755925 Nb\n0.799658 0.553758 0.754100 Nb\n0.954442 0.200342 0.754100 Nb\n0.117995 0.373919 0.744075 Nb\n0.950342 0.696242 0.745900 Nb\n0.711956 0.984698 0.272742 O\n0.189214 0.961956 0.227258 O\n0.560786 0.288044 0.272742 O\n0.725557 0.457525 0.268032 O\n0.734698 0.961956 0.772742 O\n0.542475 0.810506 0.268032 O\n0.038044 0.265302 0.227258 O\n0.207525 0.439494 0.231968 O\n0.711956 0.439214 0.727258 O\n0.375000 0.625000 0.250000 O\n0.375000 0.125000 0.750000 O\n0.207525 0.975557 0.768032 O\n0.542475 0.274443 0.731968 O\n0.015302 0.288044 0.727258 O\n0.189494 0.457525 0.731968 O\n0.024443 0.792475 0.231968 O\n0.560506 0.792475 0.768032 O\n0.375000 0.625000 0.750000 O\n0.875000 0.625000 0.250000 O\n0.038044 0.810786 0.772742 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:25.583888Z",
"structure_string": "Tb2 Ga3 Co14\n1.0\n4.197894 2.423654 4.109970\n-4.197894 2.423654 4.109970\n0.000000 -4.847310 4.109970\nTb Ga Co\n2 3 14\ndirect\n0.659077 0.659077 0.659077 Tb\n0.333617 0.333617 0.333617 Tb\n0.154940 0.652812 0.652812 Ga\n0.652812 0.652812 0.154940 Ga\n0.652812 0.154940 0.652812 Ga\n0.907305 0.907305 0.907305 Co\n0.095593 0.095593 0.095593 Co\n0.004542 0.004542 0.495895 Co\n0.004542 0.495895 0.004542 Co\n0.495895 0.004542 0.004542 Co\n0.286986 0.714194 0.000945 Co\n0.714194 0.000945 0.286986 Co\n0.000945 0.286986 0.714194 Co\n0.286986 0.000945 0.714194 Co\n0.000945 0.714194 0.286986 Co\n0.714194 0.286986 0.000945 Co\n0.855020 0.339798 0.339798 Co\n0.339798 0.339798 0.855020 Co\n0.339798 0.855020 0.339798 Co\n",
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{
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"structure_string": "Cd1 Cu2 Sn3 S8\n1.0\n6.507872 -3.752655 0.000000\n6.507872 3.752655 0.000000\n4.343966 0.000000 6.129011\nCd Cu Sn S\n1 2 3 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.882779 0.882779 0.882779 Cu\n0.117221 0.117221 0.117221 Cu\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.249115 0.249115 0.739028 S\n0.739028 0.249115 0.249115 S\n0.750885 0.260972 0.750885 S\n0.750522 0.750522 0.750522 S\n0.750885 0.750885 0.260972 S\n0.260972 0.750885 0.750885 S\n0.249115 0.739028 0.249115 S\n0.249478 0.249478 0.249478 S\n",
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{
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{
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{
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{
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{
"id": "mp-849514",
"created_at": "2022-09-04T14:48:25.550184Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n-5.345748 0.000000 0.000000\n2.485785 5.400524 0.000000\n-0.026089 -0.888011 -12.813910\nLi Mn B O\n2 6 6 18\ndirect\n0.803346 0.932244 0.261719 Li\n0.196654 0.067756 0.738281 Li\n0.244655 0.857064 0.124411 Mn\n0.416486 0.434507 0.193021 Mn\n0.102070 0.782438 0.527981 Mn\n0.897930 0.217562 0.472019 Mn\n0.583514 0.565493 0.806979 Mn\n0.755345 0.142936 0.875589 Mn\n0.718543 0.797668 0.029292 B\n0.956812 0.565375 0.305025 B\n0.632178 0.915060 0.645020 B\n0.367822 0.084940 0.354980 B\n0.043188 0.434625 0.694975 B\n0.281457 0.202332 0.970708 B\n0.944342 0.747087 0.026025 O\n0.593908 0.806815 0.123933 O\n0.405547 0.184644 0.063966 O\n0.116974 0.574870 0.218110 O\n0.725776 0.601801 0.303131 O\n0.063429 0.533164 0.403080 O\n0.779382 0.925662 0.553658 O\n0.235257 0.087004 0.262560 O\n0.375163 0.918183 0.643811 O\n0.624837 0.081817 0.356189 O\n0.764743 0.912996 0.737440 O\n0.220618 0.074338 0.446342 O\n0.936571 0.466836 0.596920 O\n0.274224 0.398199 0.696869 O\n0.883026 0.425130 0.781890 O\n0.594453 0.815356 0.936034 O\n0.406092 0.193185 0.876067 O\n0.055658 0.252913 0.973975 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.125793426923795,
"density_atomic": 0.08650155733941502,
"volume": 369.9355362405595,
"volume_molar": 6.961887098021032,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.47429205000003,
"energy_per_atom": -8.264821626562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.10029205,
"band_gap": 0.1752,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0016557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.955000Z",
"spacegroup": 2
},
{
"id": "mp-518",
"created_at": "2022-09-04T14:48:25.547747Z",
"structure_string": "Ti5 Re24\n1.0\n-4.826369 4.826369 4.826369\n4.826369 -4.826369 4.826369\n4.826369 4.826369 -4.826369\nTi Re\n5 24\ndirect\n0.000000 0.000000 0.000000 Ti\n0.632303 0.000000 0.000000 Ti\n0.000000 0.632303 0.000000 Ti\n0.000000 0.000000 0.632303 Ti\n0.367697 0.367697 0.367697 Ti\n0.398811 0.681503 0.000000 Re\n0.717308 0.318497 0.318497 Re\n0.398811 0.000000 0.681503 Re\n0.681503 0.398811 0.000000 Re\n0.000000 0.398811 0.681503 Re\n0.318497 0.717308 0.318497 Re\n0.318497 0.318497 0.717308 Re\n0.000000 0.681503 0.398811 Re\n0.681503 0.000000 0.398811 Re\n0.601189 0.601189 0.282692 Re\n0.282692 0.601189 0.601189 Re\n0.601189 0.282692 0.601189 Re\n0.374884 0.193189 0.000000 Re\n0.181695 0.806811 0.806811 Re\n0.374884 0.000000 0.193189 Re\n0.193189 0.374884 0.000000 Re\n0.000000 0.374884 0.193189 Re\n0.806811 0.181695 0.806811 Re\n0.806811 0.806811 0.181695 Re\n0.000000 0.193189 0.374884 Re\n0.193189 0.000000 0.374884 Re\n0.625116 0.625116 0.818305 Re\n0.818305 0.625116 0.625116 Re\n0.625116 0.818305 0.625116 Re\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ti",
"Re"
],
"chemical_system": "Re-Ti",
"density": 17.38569039787602,
"density_atomic": 0.06448763322660363,
"volume": 449.6986251316847,
"volume_molar": 9.3384428280051,
"formula_full": "Ti5 Re24",
"formula_reduced": "Ti5Re24",
"formula_anonymous": "A5B24",
"energy": -344.60316024,
"energy_per_atom": -11.882867594482759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.60316024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.157000Z",
"spacegroup": 217
}
]
}