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{
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{
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{
"id": "mp-9095",
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"structure_string": "Tb4 Si6\n1.0\n2.118843 -12.035084 0.000000\n2.118843 12.035084 0.000000\n0.000000 0.000000 4.284060\nTb Si\n4 6\ndirect\n0.253625 0.746375 0.250000 Tb\n0.746375 0.253625 0.750000 Tb\n0.617881 0.382119 0.250000 Tb\n0.382119 0.617881 0.750000 Tb\n0.478504 0.521496 0.250000 Si\n0.521496 0.478504 0.750000 Si\n0.835873 0.164127 0.250000 Si\n0.164127 0.835873 0.750000 Si\n0.068323 0.931677 0.750000 Si\n0.931677 0.068323 0.250000 Si\n",
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"formula_full": "Tb4 Si6",
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{
"id": "mp-1205298",
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{
"id": "mp-1217678",
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{
"id": "mp-1217685",
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"structure_string": "Tb2 Si3\n1.0\n1.992426 -3.450983 0.000000\n1.992426 3.450983 0.000000\n0.000000 0.000000 7.963591\nTb Si\n2 3\ndirect\n0.000000 0.000000 0.244658 Tb\n0.000000 0.000000 0.755342 Tb\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.666667 0.333333 0.500000 Si\n",
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{
"id": "mp-17308",
"created_at": "2022-09-04T14:46:34.447273Z",
"structure_string": "Tb8 Si8 O28\n1.0\n6.686140 0.000000 0.000000\n-0.217726 6.715782 0.000000\n-0.256263 -0.910011 12.148837\nTb Si O\n8 8 28\ndirect\n0.672411 0.173792 0.891546 Tb\n0.327589 0.826208 0.108454 Tb\n0.366786 0.222121 0.633263 Tb\n0.633214 0.777879 0.366737 Tb\n0.881769 0.911462 0.642701 Tb\n0.118231 0.088538 0.357299 Tb\n0.948319 0.673215 0.884687 Tb\n0.051681 0.326785 0.115313 Tb\n0.146116 0.624945 0.379940 Si\n0.853884 0.375055 0.620060 Si\n0.376367 0.727303 0.594356 Si\n0.623633 0.272697 0.405644 Si\n0.487505 0.667400 0.824741 Si\n0.512495 0.332600 0.175259 Si\n0.154150 0.149201 0.884576 Si\n0.845850 0.850799 0.115424 Si\n0.000695 0.987477 0.814942 O\n0.999305 0.012523 0.185058 O\n0.999734 0.333396 0.918355 O\n0.000266 0.666604 0.081645 O\n0.346948 0.210399 0.814376 O\n0.653052 0.789601 0.185624 O\n0.230388 0.084889 0.004196 O\n0.769612 0.915111 0.995804 O\n0.077409 0.416003 0.312002 O\n0.922591 0.583997 0.687998 O\n0.964254 0.770289 0.421258 O\n0.035746 0.229711 0.578742 O\n0.290220 0.779961 0.313241 O\n0.709780 0.220039 0.686759 O\n0.285223 0.574887 0.490193 O\n0.714777 0.425113 0.509807 O\n0.356522 0.487940 0.126778 O\n0.643478 0.512060 0.873222 O\n0.380866 0.137088 0.210652 O\n0.619134 0.862912 0.789348 O\n0.699389 0.292381 0.094384 O\n0.300611 0.707619 0.905616 O\n0.600648 0.427803 0.305109 O\n0.399352 0.572197 0.694891 O\n0.414615 0.173933 0.446965 O\n0.585385 0.826067 0.553035 O\n0.773430 0.093698 0.377900 O\n0.226570 0.906302 0.622100 O\n",
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"formula_full": "Tb8 Si8 O28",
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{
"id": "mp-1195159",
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"structure_string": "Tb12 Se6 O6 F12\n1.0\n6.743600 -11.680258 0.000000\n6.743600 11.680258 0.000000\n0.000000 0.000000 3.767268\nTb Se O F\n12 6 6 12\ndirect\n0.397607 0.882943 0.250000 Tb\n0.485336 0.602393 0.250000 Tb\n0.117057 0.514664 0.250000 Tb\n0.602393 0.117057 0.750000 Tb\n0.514664 0.397607 0.750000 Tb\n0.882943 0.485336 0.750000 Tb\n0.055046 0.766350 0.250000 Tb\n0.711304 0.944954 0.250000 Tb\n0.233650 0.288696 0.250000 Tb\n0.944954 0.233650 0.750000 Tb\n0.288696 0.055046 0.750000 Tb\n0.766350 0.711304 0.750000 Tb\n0.719097 0.512946 0.250000 Se\n0.793848 0.280903 0.250000 Se\n0.487054 0.206152 0.250000 Se\n0.280903 0.487054 0.750000 Se\n0.206152 0.719097 0.750000 Se\n0.512946 0.793848 0.750000 Se\n0.985613 0.573395 0.250000 O\n0.587782 0.014387 0.250000 O\n0.426605 0.412218 0.250000 O\n0.014387 0.426605 0.750000 O\n0.412218 0.985613 0.750000 O\n0.573395 0.587782 0.750000 O\n0.893831 0.792986 0.250000 F\n0.899155 0.106169 0.250000 F\n0.207014 0.100845 0.250000 F\n0.106169 0.207014 0.750000 F\n0.100845 0.893831 0.750000 F\n0.792986 0.899155 0.750000 F\n0.247264 0.933072 0.250000 F\n0.685808 0.752736 0.250000 F\n0.066928 0.314192 0.250000 F\n0.752736 0.066928 0.750000 F\n0.314192 0.247264 0.750000 F\n0.933072 0.685808 0.750000 F\n",
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{
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"id": "mp-1209163",
"created_at": "2022-09-04T14:43:20.477355Z",
"structure_string": "Tb4 Se6 O40\n1.0\n0.000000 -7.005753 0.000000\n-6.149340 3.502877 1.275085\n-0.643002 0.000000 -19.738603\nTb Se O\n4 6 40\ndirect\n0.821855 0.678823 0.607015 Tb\n0.178145 0.321177 0.392985 Tb\n0.143031 0.321177 0.892985 Tb\n0.856969 0.678823 0.107015 Tb\n0.766836 0.590149 0.916005 Se\n0.233164 0.409851 0.083995 Se\n0.176686 0.409851 0.583995 Se\n0.823314 0.590149 0.416005 Se\n0.713333 0.000000 0.750000 Se\n0.286667 0.000000 0.250000 Se\n0.342663 0.613005 0.819615 O\n0.657337 0.386995 0.180385 O\n0.729658 0.386995 0.680385 O\n0.270342 0.613005 0.319615 O\n0.320433 0.698049 0.927050 O\n0.679567 0.301951 0.072950 O\n0.622384 0.301951 0.572950 O\n0.377616 0.698049 0.427050 O\n0.509735 0.404131 0.887084 O\n0.490265 0.595869 0.112916 O\n0.105604 0.595869 0.612916 O\n0.894396 0.404131 0.387084 O\n0.788277 0.709739 0.996718 O\n0.211723 0.290261 0.003282 O\n0.078538 0.290261 0.503282 O\n0.921462 0.709739 0.496718 O\n0.537631 0.934413 0.813651 O\n0.462369 0.065587 0.186349 O\n0.603218 0.065587 0.686349 O\n0.396782 0.934413 0.313651 O\n0.850663 0.772788 0.861773 O\n0.149337 0.227212 0.138227 O\n0.077875 0.227212 0.638227 O\n0.922125 0.772788 0.361773 O\n0.449239 0.530869 0.587644 O\n0.550761 0.469131 0.412356 O\n0.918370 0.469131 0.912356 O\n0.081630 0.530869 0.087644 O\n0.189888 0.002958 0.861934 O\n0.810112 0.997042 0.138066 O\n0.186930 0.997042 0.638066 O\n0.813070 0.002958 0.361934 O\n0.769682 0.976891 0.581276 O\n0.230318 0.023109 0.418724 O\n0.792791 0.023109 0.918724 O\n0.207209 0.976891 0.081276 O\n0.748362 0.794878 0.714179 O\n0.251638 0.205122 0.285821 O\n0.953484 0.205122 0.785821 O\n0.046516 0.794878 0.214179 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tb",
"Se",
"O"
],
"chemical_system": "O-Se-Tb",
"density": 3.393314364306806,
"density_atomic": 0.05840453837287178,
"volume": 856.0978546013885,
"volume_molar": 10.311083569487153,
"formula_full": "Tb4 Se6 O40",
"formula_reduced": "Tb2Se3O20",
"formula_anonymous": "A2B3C20",
"energy": -276.27803121,
"energy_per_atom": -5.5255606242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.79803121,
"band_gap": 0.3743999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.956000Z",
"spacegroup": 15
}
]
}