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{
"id": "mp-1187041",
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{
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"spacegroup": 60
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{
"id": "mp-573523",
"created_at": "2022-09-04T14:39:30.117793Z",
"structure_string": "Sr8 Fe3 N8\n1.0\n2.678997 9.422972 0.000000\n-2.678997 9.422972 0.000000\n0.000000 2.055045 7.203667\nSr Fe N\n8 3 8\ndirect\n0.030764 0.030764 0.736103 Sr\n0.800304 0.800304 0.807013 Sr\n0.405037 0.405037 0.963816 Sr\n0.667204 0.667204 0.532046 Sr\n0.332796 0.332796 0.467954 Sr\n0.594963 0.594963 0.036184 Sr\n0.969236 0.969236 0.263897 Sr\n0.199696 0.199696 0.192987 Sr\n0.811635 0.811635 0.206775 Fe\n0.500000 0.500000 0.500000 Fe\n0.188365 0.188365 0.793225 Fe\n0.276472 0.276472 0.828826 N\n0.473474 0.473474 0.280558 N\n0.526526 0.526526 0.719442 N\n0.108686 0.108686 0.983270 N\n0.891314 0.891314 0.016730 N\n0.723528 0.723528 0.171174 N\n0.821477 0.821477 0.430600 N\n0.178523 0.178523 0.569400 N\n",
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"volume": 363.70037788482534,
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"formula_full": "Sr8 Fe3 N8",
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{
"id": "mp-1218790",
"created_at": "2022-09-04T14:39:30.117172Z",
"structure_string": "Sr4 Y2 Ga1 Cu5 Pb4 O16\n1.0\n2.731169 16.034380 0.000000\n-2.731169 16.034380 0.000000\n0.000000 0.875474 5.416548\nSr Y Ga Cu Pb O\n4 2 1 5 4 16\ndirect\n0.890403 0.890403 0.107018 Sr\n0.390435 0.390435 0.607269 Sr\n0.609538 0.609538 0.392979 Sr\n0.109465 0.109465 0.893541 Sr\n0.498523 0.498523 0.501850 Y\n0.998509 0.998509 0.001429 Y\n0.058372 0.058372 0.442094 Ga\n0.749848 0.749848 0.249724 Cu\n0.249843 0.249843 0.752022 Cu\n0.948509 0.948509 0.551143 Cu\n0.449091 0.449091 0.050683 Cu\n0.552788 0.552788 0.947472 Cu\n0.305688 0.305688 0.200265 Pb\n0.805966 0.805966 0.698066 Pb\n0.193672 0.193672 0.298216 Pb\n0.694504 0.694504 0.801816 Pb\n0.373477 0.373477 0.121678 O\n0.874024 0.874024 0.621708 O\n0.121079 0.121079 0.382100 O\n0.625886 0.625886 0.878540 O\n0.203729 0.703754 0.295530 O\n0.702972 0.204523 0.796360 O\n0.802986 0.290281 0.210463 O\n0.289756 0.803632 0.696480 O\n0.803632 0.289756 0.696480 O\n0.290281 0.802986 0.210463 O\n0.204523 0.702972 0.796360 O\n0.703754 0.203729 0.295530 O\n0.807615 0.807615 0.142992 O\n0.307521 0.307521 0.641406 O\n0.691795 0.691795 0.355092 O\n0.191814 0.191814 0.863228 O\n",
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"elements": [
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"chemical_system": "Cu-Ga-O-Pb-Sr-Y",
"density": 7.002319700465048,
"density_atomic": 0.06745228097789516,
"volume": 474.40945711660584,
"volume_molar": 8.928001651973076,
"formula_full": "Sr4 Y2 Ga1 Cu5 Pb4 O16",
"formula_reduced": "Sr4Y2GaCu5(PbO4)4",
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"energy": -204.99612898,
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"spacegroup": 8
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{
"id": "mp-1019526",
"created_at": "2022-09-04T14:39:30.111779Z",
"structure_string": "Ba3 Si2 B6 O16\n1.0\n-5.083590 0.000000 0.000000\n-0.362786 -7.673367 0.000000\n1.838200 1.830010 8.231061\nBa Si B O\n3 2 6 16\ndirect\n0.500000 0.000000 0.500000 Ba\n0.381360 0.420258 0.234917 Ba\n0.618640 0.579742 0.765083 Ba\n0.759578 0.173858 0.940019 Si\n0.240422 0.826142 0.059981 Si\n0.183563 0.239070 0.796089 B\n0.816437 0.760930 0.203911 B\n0.031065 0.697052 0.475776 B\n0.968935 0.302948 0.524224 B\n0.978066 0.090509 0.246297 B\n0.021934 0.909491 0.753703 B\n0.785414 0.178125 0.133080 O\n0.214586 0.821875 0.866920 O\n0.854878 0.641966 0.322110 O\n0.145122 0.358034 0.677890 O\n0.002077 0.294088 0.914764 O\n0.997923 0.705912 0.085236 O\n0.094641 0.226401 0.394984 O\n0.905359 0.773599 0.605016 O\n0.298742 0.675599 0.494097 O\n0.701258 0.324401 0.505903 O\n0.528187 0.726613 0.111139 O\n0.471813 0.273387 0.888861 O\n0.136271 0.054701 0.706343 O\n0.863729 0.945299 0.293657 O\n0.220987 0.027137 0.173012 O\n0.779013 0.972863 0.826988 O\n",
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],
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"formula_full": "Ba3 Si2 B6 O16",
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{
"id": "mp-1099110",
"created_at": "2022-09-04T14:39:30.105502Z",
"structure_string": "Na1 Ca1 Mg6\n1.0\n3.317672 -5.788705 0.000000\n3.317672 5.788705 0.000000\n0.000000 0.000000 5.434896\nNa Ca Mg\n1 1 6\ndirect\n0.335073 0.664927 0.500000 Na\n0.165387 0.834613 0.000000 Ca\n0.168649 0.333558 0.000000 Mg\n0.666442 0.831351 0.000000 Mg\n0.665582 0.334418 0.000000 Mg\n0.333581 0.167784 0.500000 Mg\n0.832216 0.666419 0.500000 Mg\n0.833071 0.166929 0.500000 Mg\n",
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{
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"created_at": "2022-09-04T14:39:30.103012Z",
"structure_string": "K2 Cu2 N2\n1.0\n8.266794 2.289923 1.677284\n-1.404193 4.315832 0.999312\n-2.808385 6.570495 4.812646\nK Cu N\n2 2 2\ndirect\n0.465634 0.041816 0.968972 K\n0.965634 0.958184 0.010789 K\n0.215627 0.967720 0.732258 Cu\n0.715627 0.032280 0.699978 Cu\n0.215740 0.967034 0.234484 N\n0.715740 0.032966 0.201518 N\n",
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{
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{
"id": "mp-755117",
"created_at": "2022-09-04T14:39:30.101960Z",
"structure_string": "Ba2 Ir1 O4\n1.0\n-2.031498 2.031498 6.745486\n2.031498 -2.031498 6.745486\n2.031498 2.031498 -6.745486\nBa Ir O\n2 1 4\ndirect\n0.354761 0.354761 0.000000 Ba\n0.645239 0.645239 0.000000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 O\n0.154727 0.154727 0.000000 O\n0.845273 0.845273 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1232368",
"created_at": "2022-09-04T14:39:30.101883Z",
"structure_string": "Na8 Al8 Te16\n1.0\n7.993443 0.000000 -2.323896\n-0.675615 7.964839 -2.323896\n0.193422 0.210523 15.574673\nNa Al Te\n8 8 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.375000 0.125000 0.250000 Al\n0.375000 0.125000 0.750000 Al\n0.375000 0.625000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.250000 Al\n0.875000 0.125000 0.750000 Al\n0.875000 0.625000 0.250000 Al\n0.875000 0.625000 0.750000 Al\n0.182219 0.182220 0.364440 Te\n0.182219 0.182220 0.864440 Te\n0.182220 0.682220 0.364440 Te\n0.182220 0.682220 0.864439 Te\n0.682219 0.182220 0.364440 Te\n0.682219 0.182220 0.864440 Te\n0.682220 0.682220 0.364440 Te\n0.682220 0.682220 0.864439 Te\n0.317781 0.317781 0.135561 Te\n0.317781 0.317781 0.635561 Te\n0.317780 0.817781 0.135561 Te\n0.317780 0.817781 0.635560 Te\n0.817780 0.317781 0.135560 Te\n0.817780 0.317781 0.635560 Te\n0.817780 0.817781 0.135560 Te\n0.817780 0.817781 0.635560 Te\n",
"nsites": 32,
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"elements": [
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"formula_full": "Na8 Al8 Te16",
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{
"id": "mp-1246542",
"created_at": "2022-09-04T14:39:30.095119Z",
"structure_string": "Zn4 Ru4 N8\n1.0\n5.690186 0.000000 0.000000\n0.000000 6.451777 0.000000\n0.000000 0.000000 5.373398\nZn Ru N\n4 4 8\ndirect\n0.582137 0.880308 0.001878 Zn\n0.417863 0.119692 0.501878 Zn\n0.917863 0.380308 0.501878 Zn\n0.082137 0.619692 0.001878 Zn\n0.563017 0.367780 0.001402 Ru\n0.436983 0.632220 0.501402 Ru\n0.936983 0.867780 0.501402 Ru\n0.063017 0.132220 0.001402 Ru\n0.581240 0.380452 0.361788 N\n0.418760 0.619548 0.861788 N\n0.918760 0.880452 0.861788 N\n0.081240 0.119548 0.361788 N\n0.612271 0.869646 0.384933 N\n0.387729 0.130354 0.884933 N\n0.887729 0.369646 0.884933 N\n0.112271 0.630354 0.384933 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Ru",
"N"
],
"chemical_system": "N-Ru-Zn",
"density": 6.548727271578589,
"density_atomic": 0.08110827454836429,
"volume": 197.26717266632656,
"volume_molar": 7.424816757024018,
"formula_full": "Zn4 Ru4 N8",
"formula_reduced": "ZnRuN2",
"formula_anonymous": "ABC2",
"energy": -106.62939078,
"energy_per_atom": -6.66433692375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.74139078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.440000Z",
"spacegroup": 33
},
{
"id": "mp-1223075",
"created_at": "2022-09-04T14:39:30.076661Z",
"structure_string": "La3 U1 Al8\n1.0\n9.476027 -2.842703 0.000000\n9.476027 2.842703 0.000000\n8.623248 0.000000 4.849294\nLa U Al\n3 1 8\ndirect\n0.624878 0.624878 0.624878 La\n0.001915 0.001915 0.001915 La\n0.498415 0.498415 0.498415 La\n0.125162 0.125162 0.125162 U\n0.563947 0.563947 0.063553 Al\n0.063054 0.063054 0.557755 Al\n0.563947 0.063553 0.563947 Al\n0.063054 0.557755 0.063054 Al\n0.812122 0.812122 0.812122 Al\n0.312197 0.312197 0.312197 Al\n0.063553 0.563947 0.563947 Al\n0.557755 0.063054 0.063054 Al\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"U",
"Al"
],
"chemical_system": "Al-La-U",
"density": 5.5335047794081165,
"density_atomic": 0.0459319578922028,
"volume": 261.2560089026178,
"volume_molar": 13.111003833394811,
"formula_full": "La3 U1 Al8",
"formula_reduced": "La3UAl8",
"formula_anonymous": "AB3C8",
"energy": -60.37484873,
"energy_per_atom": -5.031237394166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.37484873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8014985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.934000Z",
"spacegroup": 160
}
]
}