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{
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{
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"structure_string": "Nd6 Co58 Si8 B20\n1.0\n11.177082 0.000000 0.000000\n0.000000 11.177082 0.000000\n0.000000 0.000000 7.851189\nNd Co Si B\n6 58 8 20\ndirect\n0.250000 0.750000 0.000000 Nd\n0.250000 0.250000 0.000000 Nd\n0.750000 0.750000 0.000000 Nd\n0.750000 0.250000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.338218 0.675014 0.337214 Co\n0.274561 0.000000 0.525328 Co\n0.500000 0.774561 0.525328 Co\n0.500000 0.225439 0.525328 Co\n0.836351 0.500000 0.971549 Co\n0.000000 0.663649 0.971549 Co\n0.000000 0.336351 0.971549 Co\n0.163649 0.500000 0.971549 Co\n0.663649 0.000000 0.028451 Co\n0.336351 0.000000 0.028451 Co\n0.500000 0.836351 0.028451 Co\n0.500000 0.163649 0.028451 Co\n0.886225 0.386225 0.252453 Co\n0.886225 0.613775 0.252453 Co\n0.113775 0.386225 0.252453 Co\n0.113775 0.613775 0.252453 Co\n0.613775 0.886225 0.747547 Co\n0.386225 0.113775 0.747547 Co\n0.386225 0.886225 0.747547 Co\n0.613775 0.113775 0.747547 Co\n0.890534 0.390534 0.698229 Co\n0.890534 0.609466 0.698229 Co\n0.109466 0.390534 0.698229 Co\n0.109466 0.609466 0.698229 Co\n0.609466 0.890534 0.301771 Co\n0.390534 0.109466 0.301771 Co\n0.390534 0.890534 0.301771 Co\n0.609466 0.109466 0.301771 Co\n0.338218 0.324986 0.337214 Co\n0.824986 0.161782 0.337214 Co\n0.175014 0.838218 0.337214 Co\n0.661782 0.675014 0.337214 Co\n0.161782 0.824986 0.662786 Co\n0.838218 0.175014 0.662786 Co\n0.324986 0.338218 0.662786 Co\n0.610241 0.500000 0.888909 Co\n0.161782 0.175014 0.662786 Co\n0.675014 0.338218 0.662786 Co\n0.324986 0.661782 0.662786 Co\n0.838218 0.824986 0.662786 Co\n0.725439 0.000000 0.525328 Co\n0.000000 0.889759 0.888909 Co\n0.175014 0.161782 0.337214 Co\n0.824986 0.838218 0.337214 Co\n0.000000 0.110241 0.888909 Co\n0.389759 0.500000 0.888909 Co\n0.500000 0.000000 0.531222 Co\n0.000000 0.500000 0.468778 Co\n0.110241 0.000000 0.111091 Co\n0.225439 0.500000 0.474672 Co\n0.000000 0.274561 0.474672 Co\n0.000000 0.725439 0.474672 Co\n0.774561 0.500000 0.474672 Co\n0.500000 0.610241 0.111091 Co\n0.500000 0.389759 0.111091 Co\n0.889759 0.000000 0.111091 Co\n0.675014 0.661782 0.662786 Co\n0.661782 0.324986 0.337214 Co\n0.500000 0.681487 0.824215 Si\n0.318513 0.500000 0.175785 Si\n0.000000 0.181487 0.175785 Si\n0.000000 0.818513 0.175785 Si\n0.681487 0.500000 0.175785 Si\n0.181487 0.000000 0.824215 Si\n0.818513 0.000000 0.824215 Si\n0.500000 0.318513 0.824215 Si\n0.686179 0.186179 0.517668 B\n0.313821 0.813821 0.517668 B\n0.313821 0.186179 0.517668 B\n0.686179 0.813821 0.517668 B\n0.186179 0.686179 0.482332 B\n0.186179 0.313821 0.482332 B\n0.500000 0.255870 0.261928 B\n0.500000 0.744130 0.261928 B\n0.244130 0.000000 0.261928 B\n0.755870 0.000000 0.261928 B\n0.255870 0.500000 0.738072 B\n0.000000 0.244130 0.738072 B\n0.000000 0.755870 0.738072 B\n0.744130 0.500000 0.738072 B\n0.500000 0.000000 0.148547 B\n0.000000 0.500000 0.851453 B\n0.500000 0.000000 0.893116 B\n0.000000 0.500000 0.106884 B\n0.813821 0.686179 0.482332 B\n0.813821 0.313821 0.482332 B\n",
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"elements": [
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"density": 7.998543781300522,
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"volume": 980.8267603682427,
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"formula_full": "Nd6 Co58 Si8 B20",
"formula_reduced": "Nd3Co29(Si2B5)2",
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"energy": -653.90423347,
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"spacegroup": 129
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{
"id": "mp-1078329",
"created_at": "2022-09-04T14:39:08.053554Z",
"structure_string": "Zn2 Pb2 O6\n1.0\n5.127300 -2.758393 0.000000\n5.127300 2.758393 0.000000\n3.643335 0.000000 4.541371\nZn Pb O\n2 2 6\ndirect\n0.500040 0.500040 0.500040 Zn\n0.000040 0.000040 0.000040 Zn\n0.782235 0.782235 0.782235 Pb\n0.282235 0.282235 0.282235 Pb\n0.596627 0.873917 0.196442 O\n0.196442 0.596627 0.873917 O\n0.873917 0.196442 0.596627 O\n0.696442 0.373917 0.096627 O\n0.096627 0.696442 0.373917 O\n0.373917 0.096627 0.696442 O\n",
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"volume": 128.45820493772405,
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"formula_full": "Zn2 Pb2 O6",
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"formula_anonymous": "ABC3",
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{
"id": "mp-29560",
"created_at": "2022-09-04T14:39:08.058588Z",
"structure_string": "La12 Si14 Br6\n1.0\n4.148780 0.000000 0.000000\n0.000000 11.887188 0.000000\n0.000000 0.000000 16.924627\nLa Si Br\n12 14 6\ndirect\n0.500000 0.342402 0.500000 La\n0.000000 0.657598 0.000000 La\n0.500000 0.357567 0.755833 La\n0.000000 0.642433 0.744167 La\n0.500000 0.357567 0.244167 La\n0.000000 0.642433 0.255833 La\n0.500000 0.064714 0.880196 La\n0.000000 0.935286 0.619804 La\n0.500000 0.064714 0.119804 La\n0.000000 0.935286 0.380196 La\n0.500000 0.357718 0.000000 La\n0.000000 0.642282 0.500000 La\n0.000000 0.152968 0.000000 Si\n0.500000 0.847032 0.500000 Si\n0.500000 0.566362 0.876644 Si\n0.000000 0.433638 0.623356 Si\n0.500000 0.566362 0.123356 Si\n0.000000 0.433638 0.376644 Si\n0.000000 0.254480 0.875530 Si\n0.500000 0.745520 0.624470 Si\n0.000000 0.254480 0.124470 Si\n0.500000 0.745520 0.375530 Si\n0.000000 0.458492 0.876315 Si\n0.500000 0.541508 0.623685 Si\n0.500000 0.541508 0.376315 Si\n0.000000 0.458492 0.123685 Si\n0.500000 0.108377 0.692134 Br\n0.000000 0.891623 0.807866 Br\n0.000000 0.137861 0.500000 Br\n0.500000 0.862139 0.000000 Br\n0.500000 0.108377 0.307866 Br\n0.000000 0.891623 0.192134 Br\n",
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"elements": [
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],
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"density": 5.05215174762815,
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"volume": 834.6773781703013,
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"formula_full": "La12 Si14 Br6",
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"spacegroup": 59
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{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
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],
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"density": 3.169074092449063,
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"formula_full": "Li6 V3 Fe3 P6 O24 F6",
"formula_reduced": "Li2VFeP2(O4F)2",
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},
{
"id": "mp-1080128",
"created_at": "2022-09-04T14:39:08.072084Z",
"structure_string": "Sr2 Mn2 Sb2 F2\n1.0\n4.451885 0.000000 0.000000\n0.000000 4.451885 0.000000\n0.000000 0.000000 9.603600\nSr Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.867053 Sr\n0.500000 0.000000 0.132947 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.312461 Sb\n0.500000 0.000000 0.687539 Sb\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "F-Mn-Sb-Sr",
"density": 4.943436323488302,
"density_atomic": 0.04203083806474368,
"volume": 190.33643791915162,
"volume_molar": 14.327910261326657,
"formula_full": "Sr2 Mn2 Sb2 F2",
"formula_reduced": "SrMnSbF",
"formula_anonymous": "ABCD",
"energy": -48.52090411,
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{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
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"formula_reduced": "Pm3Al",
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"energy": -18.67146017,
"energy_per_atom": -4.6678650425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.67146017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1323738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.748000Z",
"spacegroup": 221
}
]
}