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{
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{
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{
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"structure_string": "Er4 B16 Rh4\n1.0\n3.553838 0.000000 0.000000\n0.000000 5.941772 0.000000\n0.000000 0.000000 11.529291\nEr B Rh\n4 16 4\ndirect\n0.000000 0.131463 0.648839 Er\n0.000000 0.868537 0.351161 Er\n0.000000 0.631463 0.851161 Er\n0.000000 0.368537 0.148839 Er\n0.500000 0.790767 0.687305 B\n0.500000 0.209233 0.312695 B\n0.500000 0.290767 0.812695 B\n0.500000 0.709233 0.187305 B\n0.500000 0.864208 0.530569 B\n0.500000 0.135792 0.469431 B\n0.500000 0.364208 0.969431 B\n0.500000 0.635792 0.030569 B\n0.500000 0.021854 0.192977 B\n0.500000 0.978146 0.807023 B\n0.500000 0.521854 0.307023 B\n0.500000 0.478146 0.692977 B\n0.500000 0.112824 0.047273 B\n0.500000 0.887176 0.952727 B\n0.500000 0.612824 0.452727 B\n0.500000 0.387176 0.547273 B\n0.000000 0.642820 0.594738 Rh\n0.000000 0.357180 0.405262 Rh\n0.000000 0.142820 0.905262 Rh\n0.000000 0.857180 0.094738 Rh\n",
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{
"id": "mp-1226260",
"created_at": "2022-09-04T14:42:48.210221Z",
"structure_string": "Cr1 Ga3 Fe2 Se8\n1.0\n3.838213 0.000000 0.000000\n0.000000 6.720111 0.000000\n0.000000 2.245324 13.100796\nCr Ga Fe Se\n1 3 2 8\ndirect\n0.000000 0.761697 0.706561 Cr\n0.000000 0.995566 0.001742 Ga\n0.500000 0.502739 0.001832 Ga\n0.500000 0.265960 0.703439 Ga\n0.500000 0.735222 0.291265 Fe\n0.000000 0.236820 0.290305 Fe\n0.500000 0.625261 0.627249 Se\n0.000000 0.124696 0.625121 Se\n0.500000 0.380583 0.363195 Se\n0.000000 0.879868 0.362542 Se\n0.500000 0.205196 0.891521 Se\n0.000000 0.703031 0.892311 Se\n0.500000 0.796733 0.110236 Se\n0.000000 0.294628 0.108682 Se\n",
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{
"id": "mp-1192423",
"created_at": "2022-09-04T14:42:48.213151Z",
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"formula_full": "Ba2 Y2 Co8 O14",
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{
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"structure_string": "Tm1 Ga1 Rh2\n1.0\n0.000000 3.206314 3.206314\n3.206314 0.000000 3.206314\n3.206314 3.206314 0.000000\nTm Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Tb4 Ga12 Pt1\n1.0\n-4.332589 4.332589 4.332589\n4.332589 -4.332589 4.332589\n4.332589 4.332589 -4.332589\nTb Ga Pt\n4 12 1\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.296269 0.000000 0.296269 Ga\n0.000000 0.703731 0.703731 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.750000 0.250000 0.500000 Ga\n0.703731 0.703731 0.000000 Ga\n0.703731 0.000000 0.703731 Ga\n0.250000 0.500000 0.750000 Ga\n0.500000 0.750000 0.250000 Ga\n0.296269 0.296269 0.000000 Ga\n0.000000 0.296269 0.296269 Ga\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Ce20 Se38\n1.0\n9.394273 0.000000 0.000000\n0.000000 9.394273 0.000000\n0.000000 0.000000 16.667876\nCe Se\n20 38\ndirect\n0.000000 0.500000 0.131078 Ce\n0.198437 0.897083 0.142338 Ce\n0.000000 0.500000 0.631078 Ce\n0.500000 0.000000 0.868922 Ce\n0.102917 0.198437 0.857662 Ce\n0.207090 0.900952 0.630054 Ce\n0.599048 0.707090 0.130054 Ce\n0.801563 0.102917 0.142338 Ce\n0.099048 0.207090 0.369946 Ce\n0.301563 0.602917 0.357662 Ce\n0.900952 0.792910 0.369946 Ce\n0.792910 0.099048 0.630054 Ce\n0.698437 0.397083 0.357662 Ce\n0.602917 0.698437 0.642338 Ce\n0.400952 0.292910 0.130054 Ce\n0.707090 0.400952 0.869946 Ce\n0.500000 0.000000 0.368922 Ce\n0.292910 0.599048 0.869946 Ce\n0.897083 0.801563 0.857662 Ce\n0.397083 0.301563 0.642338 Ce\n0.691411 0.880781 0.500096 Se\n0.500000 0.000000 0.684161 Se\n0.775657 0.578622 0.499789 Se\n0.224343 0.421378 0.499789 Se\n0.808589 0.619219 0.999904 Se\n0.119219 0.691411 0.499904 Se\n0.578622 0.224343 0.500211 Se\n0.000000 0.500000 0.315839 Se\n0.399938 0.303524 0.315146 Se\n0.000000 0.500000 0.815839 Se\n0.421378 0.775657 0.500211 Se\n0.619219 0.191411 0.000096 Se\n0.803524 0.100062 0.815146 Se\n0.724343 0.921378 0.000211 Se\n0.902100 0.798792 0.677371 Se\n0.701208 0.402100 0.177371 Se\n0.078622 0.724343 0.999789 Se\n0.298792 0.597900 0.177371 Se\n0.097900 0.201208 0.677371 Se\n0.880781 0.308589 0.499904 Se\n0.275657 0.078622 0.000211 Se\n0.798792 0.097900 0.322629 Se\n0.100062 0.196476 0.184854 Se\n0.597900 0.701208 0.822629 Se\n0.191411 0.380781 0.999904 Se\n0.000000 0.000000 0.500000 Se\n0.308589 0.119219 0.500096 Se\n0.201208 0.902100 0.322629 Se\n0.921378 0.275657 0.999789 Se\n0.696476 0.399938 0.684854 Se\n0.380781 0.808589 0.000096 Se\n0.402100 0.298792 0.822629 Se\n0.196476 0.899938 0.815146 Se\n0.303524 0.600062 0.684854 Se\n0.600062 0.696476 0.315146 Se\n0.899938 0.803524 0.184854 Se\n0.500000 0.000000 0.184161 Se\n0.500000 0.500000 0.000000 Se\n",
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{
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{
"id": "mp-775020",
"created_at": "2022-09-04T14:42:28.549730Z",
"structure_string": "Mn4 O2 F6\n1.0\n3.193538 4.857306 0.000000\n-3.193538 4.857306 0.000000\n0.000000 0.306283 4.842058\nMn O F\n4 2 6\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.656911 0.656911 0.691791 O\n0.343089 0.343089 0.308209 O\n0.649365 0.153411 0.802061 F\n0.153411 0.649365 0.802061 F\n0.150808 0.150808 0.693058 F\n0.849192 0.849192 0.306942 F\n0.350635 0.846589 0.197939 F\n0.846589 0.350635 0.197939 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.042924995528079,
"density_atomic": 0.07988287943403138,
"volume": 150.21992303006303,
"volume_molar": 7.5387126786950445,
"formula_full": "Mn4 O2 F6",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -89.19247283,
"energy_per_atom": -7.432706069166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.37447283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.304000Z",
"spacegroup": 12
},
{
"id": "mp-640898",
"created_at": "2022-09-04T14:42:48.297579Z",
"structure_string": "La6 Mg22 Al1\n1.0\n0.000000 7.285084 7.285084\n7.285084 0.000000 7.285084\n7.285084 7.285084 0.000000\nLa Mg Al\n6 22 1\ndirect\n0.787962 0.212038 0.212038 La\n0.787962 0.212038 0.787962 La\n0.212038 0.212038 0.787962 La\n0.212038 0.787962 0.787962 La\n0.787962 0.787962 0.212038 La\n0.212038 0.787962 0.212038 La\n0.863690 0.378770 0.378770 Mg\n0.828808 0.828808 0.828808 Mg\n0.378770 0.378770 0.378770 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.486425 0.171192 0.171192 Mg\n0.378770 0.378770 0.863690 Mg\n0.828808 0.513575 0.828808 Mg\n0.828808 0.828808 0.513575 Mg\n0.621230 0.621230 0.136310 Mg\n0.136310 0.621230 0.621230 Mg\n0.171192 0.171192 0.486425 Mg\n0.378770 0.863690 0.378770 Mg\n0.621230 0.621230 0.621230 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.171192 0.486425 0.171192 Mg\n0.621230 0.136310 0.621230 Mg\n0.513575 0.828808 0.828808 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.171192 0.171192 0.171192 Mg\n0.500000 0.500000 0.500000 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"Mg",
"Al"
],
"chemical_system": "Al-La-Mg",
"density": 2.995907030218382,
"density_atomic": 0.03750285329843012,
"volume": 773.2744964558191,
"volume_molar": 16.05782021991401,
"formula_full": "La6 Mg22 Al1",
"formula_reduced": "La6Mg22Al",
"formula_anonymous": "AB6C22",
"energy": -70.90605154,
"energy_per_atom": -2.44503626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.90605154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6436529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.896000Z",
"spacegroup": 225
}
]
}