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{
"id": "mp-864953",
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{
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{
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"structure_string": "Na12 Mn4 B8 S2 O32\n1.0\n0.000000 6.953954 6.953954\n6.953954 0.000000 6.953954\n6.953954 6.953954 0.000000\nNa Mn B S O\n12 4 8 2 32\ndirect\n0.967646 0.967646 0.532354 Na\n0.717646 0.282354 0.282354 Na\n0.967646 0.532354 0.967646 Na\n0.532354 0.967646 0.532354 Na\n0.717646 0.717646 0.282354 Na\n0.282354 0.717646 0.717646 Na\n0.532354 0.532354 0.967646 Na\n0.967646 0.532354 0.532354 Na\n0.717646 0.282354 0.717646 Na\n0.282354 0.717646 0.282354 Na\n0.532354 0.967646 0.967646 Na\n0.282354 0.282354 0.717646 Na\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.336054 0.991837 0.336054 B\n0.991837 0.336054 0.336054 B\n0.336054 0.336054 0.991837 B\n0.336054 0.336054 0.336054 B\n0.913946 0.913946 0.913946 B\n0.258163 0.913946 0.913946 B\n0.913946 0.913946 0.258163 B\n0.913946 0.258163 0.913946 B\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.942513 0.033971 0.265272 O\n0.758243 0.265272 0.033971 O\n0.216029 0.984728 0.307487 O\n0.307487 0.984728 0.491757 O\n0.687866 0.687866 0.687866 O\n0.984728 0.307487 0.216029 O\n0.984728 0.216029 0.491757 O\n0.687866 0.687866 0.936401 O\n0.936401 0.687866 0.687866 O\n0.491757 0.307487 0.984728 O\n0.216029 0.491757 0.984728 O\n0.687866 0.936401 0.687866 O\n0.491757 0.216029 0.307487 O\n0.984728 0.491757 0.307487 O\n0.216029 0.307487 0.491757 O\n0.942513 0.758243 0.033971 O\n0.307487 0.491757 0.216029 O\n0.033971 0.942513 0.758243 O\n0.265272 0.758243 0.942513 O\n0.758243 0.033971 0.942513 O\n0.562134 0.313599 0.562134 O\n0.033971 0.758243 0.265272 O\n0.758243 0.942513 0.265272 O\n0.562134 0.562134 0.313599 O\n0.313599 0.562134 0.562134 O\n0.265272 0.033971 0.758243 O\n0.265272 0.942513 0.033971 O\n0.562134 0.562134 0.562134 O\n0.942513 0.265272 0.758243 O\n0.033971 0.265272 0.942513 O\n0.491757 0.984728 0.216029 O\n0.307487 0.216029 0.984728 O\n",
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"formula_full": "Na12 Mn4 B8 S2 O32",
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{
"id": "mp-1222655",
"created_at": "2022-09-04T14:48:07.367049Z",
"structure_string": "Li2 In1 Si1\n1.0\n0.000000 3.325573 3.325573\n3.325573 0.000000 3.325573\n3.325573 3.325573 0.000000\nLi In Si\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "mp-1176421",
"created_at": "2022-09-04T14:48:07.370682Z",
"structure_string": "Mn4 Zn16 O20\n1.0\n1.648866 2.873268 5.342106\n-3.314606 11.520974 -5.351930\n-6.622415 0.004651 0.005817\nMn Zn O\n4 16 20\ndirect\n0.266917 0.769164 0.181397 Mn\n0.868602 0.365544 0.285273 Mn\n0.267762 0.769185 0.681232 Mn\n0.868631 0.365737 0.784775 Mn\n0.136082 0.131613 0.468078 Zn\n0.136107 0.131572 0.968143 Zn\n0.532243 0.534330 0.365982 Zn\n0.532265 0.534316 0.865920 Zn\n0.930102 0.936047 0.264803 Zn\n0.930123 0.936048 0.764787 Zn\n0.665215 0.164545 0.583175 Zn\n0.665195 0.164567 0.083168 Zn\n0.337931 0.331202 0.168923 Zn\n0.337951 0.331212 0.668887 Zn\n0.738954 0.732080 0.068832 Zn\n0.738933 0.732079 0.568798 Zn\n0.469460 0.967700 0.883429 Zn\n0.469417 0.967681 0.383451 Zn\n0.067360 0.565535 0.984108 Zn\n0.067334 0.565546 0.484093 Zn\n0.438296 0.056197 0.581439 O\n0.438319 0.056189 0.081468 O\n0.037047 0.653994 0.182324 O\n0.037070 0.653995 0.682323 O\n0.834723 0.461647 0.478564 O\n0.834783 0.461565 0.978721 O\n0.970468 0.091676 0.696955 O\n0.970438 0.091674 0.196959 O\n0.578744 0.689734 0.300347 O\n0.578817 0.689706 0.800348 O\n0.180964 0.287021 0.402179 O\n0.180948 0.286966 0.902144 O\n0.634565 0.252386 0.281435 O\n0.634613 0.252422 0.781434 O\n0.233455 0.864932 0.874893 O\n0.233379 0.864940 0.374962 O\n0.371144 0.488852 0.098698 O\n0.371055 0.488844 0.598684 O\n0.771506 0.889983 0.998627 O\n0.771484 0.889976 0.498635 O\n",
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{
"id": "mp-9926",
"created_at": "2022-09-04T14:48:07.378021Z",
"structure_string": "Sr1 Rh1 F6\n1.0\n3.178312 -3.680668 0.000000\n3.178312 3.680668 0.000000\n-1.084113 0.000000 4.740642\nSr Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Rh\n0.710103 0.710103 0.070211 F\n0.070211 0.710103 0.710103 F\n0.929789 0.289897 0.289897 F\n0.289897 0.289897 0.929789 F\n0.289897 0.929789 0.289897 F\n0.710103 0.070211 0.710103 F\n",
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{
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"structure_string": "Th2 Br8\n1.0\n-4.514414 4.514414 4.127626\n4.514414 -4.514414 4.127626\n4.514414 4.514414 -4.127626\nTh Br\n2 8\ndirect\n0.250000 0.750000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.930198 0.243958 0.313760 Br\n0.866437 0.680198 0.186240 Br\n0.383563 0.069802 0.313760 Br\n0.319802 0.506042 0.186240 Br\n0.319802 0.133563 0.813760 Br\n0.756042 0.069802 0.686240 Br\n0.930198 0.616437 0.686240 Br\n0.493958 0.680198 0.813760 Br\n",
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{
"id": "mp-1218941",
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{
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{
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"structure_string": "Na2 Gd2 Ti4 O12\n1.0\n5.381403 0.000000 0.000000\n0.000000 5.534026 0.000000\n0.000000 0.000000 7.666145\nNa Gd Ti O\n2 2 4 12\ndirect\n0.495521 0.721135 0.500000 Na\n0.995521 0.278865 0.000000 Na\n0.015442 0.188933 0.500000 Gd\n0.515442 0.811067 0.000000 Gd\n0.512158 0.262615 0.752544 Ti\n0.012158 0.737385 0.252544 Ti\n0.512158 0.262615 0.247456 Ti\n0.012158 0.737385 0.747456 Ti\n0.924317 0.771173 0.500000 O\n0.591499 0.270819 0.500000 O\n0.091499 0.729181 0.000000 O\n0.424317 0.228827 0.000000 O\n0.198684 0.452780 0.701565 O\n0.275768 0.966101 0.289066 O\n0.775768 0.033899 0.210934 O\n0.698684 0.547220 0.798435 O\n0.775768 0.033899 0.789066 O\n0.698684 0.547220 0.201565 O\n0.198684 0.452780 0.298435 O\n0.275768 0.966101 0.710934 O\n",
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{
"id": "mp-1208895",
"created_at": "2022-09-04T14:48:07.413637Z",
"structure_string": "Sm4 Hg2 O8\n1.0\n1.887573 6.935728 0.000000\n-1.887573 6.935728 0.000000\n0.000000 5.356543 8.746317\nSm Hg O\n4 2 8\ndirect\n0.619524 0.619524 0.539912 Sm\n0.380476 0.380476 0.460088 Sm\n0.840714 0.840714 0.798492 Sm\n0.159286 0.159286 0.201508 Sm\n0.885566 0.885566 0.161764 Hg\n0.114434 0.114434 0.838236 Hg\n0.964147 0.964147 0.281119 O\n0.035853 0.035853 0.718881 O\n0.581555 0.581555 0.346597 O\n0.418445 0.418445 0.653403 O\n0.797070 0.797070 0.055639 O\n0.202930 0.202930 0.944361 O\n0.769841 0.769841 0.611336 O\n0.230159 0.230159 0.388664 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Hg",
"O"
],
"chemical_system": "Hg-O-Sm",
"density": 8.19809408798665,
"density_atomic": 0.06113318413735897,
"volume": 229.00819248255857,
"volume_molar": 9.850854073736725,
"formula_full": "Sm4 Hg2 O8",
"formula_reduced": "Sm2HgO4",
"formula_anonymous": "AB2C4",
"energy": -100.74772603,
"energy_per_atom": -7.196266145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.25172603,
"band_gap": 2.2249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.022000Z",
"spacegroup": 12
},
{
"id": "mp-753669",
"created_at": "2022-09-04T14:48:07.418427Z",
"structure_string": "Hf1 Mn6 Sn6\n1.0\n2.699339 -4.675393 0.000000\n2.699339 4.675393 0.000000\n0.000000 0.000000 8.973442\nHf Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.246930 Mn\n0.000000 0.500000 0.753070 Mn\n0.500000 0.500000 0.246930 Mn\n0.500000 0.500000 0.753070 Mn\n0.500000 0.000000 0.246930 Mn\n0.500000 0.000000 0.753070 Mn\n0.333333 0.666667 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.326817 Sn\n0.000000 0.000000 0.673183 Sn\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Sn"
],
"chemical_system": "Hf-Mn-Sn",
"density": 8.947031286786908,
"density_atomic": 0.057395619110218114,
"volume": 226.4981230542318,
"volume_molar": 10.492335222372194,
"formula_full": "Hf1 Mn6 Sn6",
"formula_reduced": "Hf(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -89.917,
"energy_per_atom": -6.9166923076923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8078834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.261000Z",
"spacegroup": 191
}
]
}