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{
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{
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{
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"structure_string": "Sr1 Ca1\n1.0\n2.364604 -3.198001 0.000000\n2.364604 3.198001 0.000000\n0.000000 0.000000 6.290046\nSr Ca\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
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{
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"structure_string": "La8 Rh6\n1.0\n-4.511989 4.511989 4.511989\n4.511989 -4.511989 4.511989\n4.511989 4.511989 -4.511989\nLa Rh\n8 6\ndirect\n0.111133 0.500000 0.000000 La\n0.500000 0.000000 0.611133 La\n0.388867 0.388867 0.388867 La\n0.000000 0.111133 0.500000 La\n0.888867 0.888867 0.888867 La\n0.000000 0.611133 0.500000 La\n0.611133 0.500000 0.000000 La\n0.500000 0.000000 0.111133 La\n0.875000 0.250000 0.125000 Rh\n0.125000 0.875000 0.250000 Rh\n0.375000 0.625000 0.750000 Rh\n0.250000 0.125000 0.875000 Rh\n0.750000 0.375000 0.625000 Rh\n0.625000 0.750000 0.375000 Rh\n",
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{
"id": "mp-23290",
"created_at": "2022-09-04T14:41:11.075276Z",
"structure_string": "Pt6 Cl12\n1.0\n5.059173 -6.979953 0.000000\n5.059173 6.979953 0.000000\n-4.570809 0.000000 7.309082\nPt Cl\n6 12\ndirect\n0.928969 0.928969 0.687790 Pt\n0.687790 0.928969 0.928969 Pt\n0.928969 0.687790 0.928969 Pt\n0.071031 0.312210 0.071031 Pt\n0.071031 0.071031 0.312210 Pt\n0.312210 0.071031 0.071031 Pt\n0.000000 0.235229 0.764771 Cl\n0.764771 0.000000 0.235229 Cl\n0.235229 0.764771 0.000000 Cl\n0.000000 0.764771 0.235229 Cl\n0.235229 0.000000 0.764771 Cl\n0.764771 0.235229 0.000000 Cl\n0.137479 0.373882 0.373882 Cl\n0.373882 0.373882 0.137479 Cl\n0.373882 0.137479 0.373882 Cl\n0.626118 0.862521 0.626118 Cl\n0.862521 0.626118 0.626118 Cl\n0.626118 0.626118 0.862521 Cl\n",
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"density": 5.133821904438361,
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"formula_full": "Pt6 Cl12",
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},
{
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"created_at": "2022-09-04T14:41:06.798725Z",
"structure_string": "Gd6 Sb8\n1.0\n-4.636413 4.636413 4.636413\n4.636413 -4.636413 4.636413\n4.636413 4.636413 -4.636413\nGd Sb\n6 8\ndirect\n0.125000 0.875000 0.250000 Gd\n0.375000 0.625000 0.750000 Gd\n0.875000 0.250000 0.125000 Gd\n0.625000 0.750000 0.375000 Gd\n0.250000 0.125000 0.875000 Gd\n0.750000 0.375000 0.625000 Gd\n0.338179 0.338179 0.338179 Sb\n0.161821 0.500000 0.000000 Sb\n0.000000 0.161821 0.500000 Sb\n0.838179 0.838179 0.838179 Sb\n0.500000 0.000000 0.161821 Sb\n0.661821 0.500000 0.000000 Sb\n0.500000 0.000000 0.661821 Sb\n0.000000 0.661821 0.500000 Sb\n",
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"density": 7.987231147846676,
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"volume": 398.6633721235524,
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"formula_full": "Gd6 Sb8",
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{
"id": "mp-999394",
"created_at": "2022-09-04T14:41:03.897046Z",
"structure_string": "Nb3 Ni1\n1.0\n-1.983609 1.983609 4.222427\n1.983609 -1.983609 4.222427\n1.983609 1.983609 -4.222427\nNb Ni\n3 1\ndirect\n0.500000 0.500000 0.000000 Nb\n0.750000 0.250000 0.500000 Nb\n0.250000 0.750000 0.500000 Nb\n0.000000 0.000000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:41:13.067696Z",
"structure_string": "Ca1 C2\n1.0\n-1.943269 1.943269 3.201461\n1.943269 -1.943269 3.201461\n1.943269 1.943269 -3.201461\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.598597 0.598597 0.000000 C\n0.401403 0.401403 0.000000 C\n",
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{
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"structure_string": "Sn30 O60\n1.0\n10.984510 0.390215 0.043491\n0.373686 10.698611 -0.146084\n0.028504 -0.162438 10.506231\nSn O\n30 60\ndirect\n0.839012 0.132087 0.166300 Sn\n0.404617 0.530593 0.858264 Sn\n0.942010 0.875264 0.692459 Sn\n0.506774 0.797042 0.767347 Sn\n0.085826 0.587751 0.890415 Sn\n0.829390 0.587613 0.740238 Sn\n0.418060 0.260335 0.698044 Sn\n0.583870 0.293040 0.053752 Sn\n0.084960 0.596642 0.499620 Sn\n0.431578 0.024889 0.288090 Sn\n0.747689 0.542498 0.023610 Sn\n0.185962 0.571093 0.180024 Sn\n0.339707 0.815365 0.024577 Sn\n0.662888 0.869625 0.045677 Sn\n0.428551 0.556925 0.501649 Sn\n0.241753 0.288495 0.964294 Sn\n0.012811 0.872251 0.997971 Sn\n0.131581 0.341763 0.659677 Sn\n0.896652 0.700745 0.231596 Sn\n0.696277 0.876776 0.490152 Sn\n0.127415 0.067849 0.219559 Sn\n0.300994 0.323897 0.354792 Sn\n0.961116 0.139980 0.858263 Sn\n0.509910 0.609972 0.227211 Sn\n0.238012 0.030764 0.755608 Sn\n0.217398 0.855216 0.471982 Sn\n0.958779 0.104446 0.492069 Sn\n0.607120 0.233352 0.414532 Sn\n0.687922 0.289357 0.770756 Sn\n0.830746 0.391185 0.476334 Sn\n0.730212 0.364115 0.949329 O\n0.254518 0.652111 0.893224 O\n0.439921 0.630458 0.684811 O\n0.402626 0.380670 0.004468 O\n0.695143 0.257463 0.212231 O\n0.540576 0.665132 0.406369 O\n0.262780 0.663339 0.475128 O\n0.933238 0.208702 0.032847 O\n0.554124 0.860049 0.597745 O\n0.392014 0.487892 0.313859 O\n0.344750 0.158321 0.848664 O\n0.886362 0.965077 0.866231 O\n0.585289 0.187048 0.891301 O\n0.065738 0.780789 0.565719 O\n0.306785 0.918381 0.618153 O\n0.913281 0.532864 0.902997 O\n0.356443 0.898189 0.853526 O\n0.196282 0.432984 0.509538 O\n0.069194 0.674104 0.315364 O\n0.043643 0.529587 0.693709 O\n0.228376 0.180034 0.112963 O\n0.341134 0.878207 0.334283 O\n0.046234 0.036566 0.661477 O\n0.772293 0.431329 0.659816 O\n0.850802 0.531707 0.180723 O\n0.686685 0.619102 0.858084 O\n0.973921 0.174490 0.300162 O\n0.186052 0.898515 0.104021 O\n0.911764 0.549312 0.456234 O\n0.651719 0.415498 0.424697 O\n0.281614 0.403012 0.775899 O\n0.792356 0.205213 0.452586 O\n0.063702 0.684667 0.073028 O\n0.466438 0.219323 0.275343 O\n0.257721 0.188403 0.622895 O\n0.591418 0.477417 0.114511 O\n0.641126 0.704479 0.134663 O\n0.631968 0.886101 0.862577 O\n0.471142 0.923321 0.118195 O\n0.476118 0.691807 0.935620 O\n0.114940 0.021299 0.899782 O\n0.696335 0.035770 0.114240 O\n0.843431 0.193452 0.726855 O\n0.970333 0.978690 0.155915 O\n0.997384 0.286648 0.539752 O\n0.839814 0.972447 0.554286 O\n0.155453 0.457773 0.016218 O\n0.816858 0.746704 0.645100 O\n0.087664 0.977126 0.394186 O\n0.523806 0.404838 0.760042 O\n0.027821 0.764686 0.832044 O\n0.090109 0.272330 0.832571 O\n0.161372 0.411565 0.263875 O\n0.339659 0.667163 0.152447 O\n0.422727 0.354119 0.513236 O\n0.784227 0.818345 0.334507 O\n0.264685 0.133680 0.350795 O\n0.846585 0.788303 0.062249 O\n0.585606 0.196746 0.619580 O\n0.590519 0.029671 0.394373 O\n",
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{
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{
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"total_magnetization": 3.0932281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.568000Z",
"spacegroup": 225
},
{
"id": "mp-752616",
"created_at": "2022-09-04T14:41:03.311643Z",
"structure_string": "Mn6 F16\n1.0\n5.619027 3.220999 0.000000\n-5.619027 3.220999 0.000000\n0.000000 0.111878 9.283031\nMn F\n6 16\ndirect\n0.833240 0.166630 0.247991 Mn\n0.333836 0.167059 0.248361 Mn\n0.167059 0.333836 0.748361 Mn\n0.833428 0.666103 0.247245 Mn\n0.666103 0.833428 0.747245 Mn\n0.166630 0.833240 0.747991 Mn\n0.002620 0.014919 0.629265 F\n0.014919 0.002620 0.129265 F\n0.879308 0.173148 0.849589 F\n0.534662 0.048073 0.148866 F\n0.286400 0.132441 0.846321 F\n0.960752 0.457791 0.148184 F\n0.651540 0.330920 0.367661 F\n0.493523 0.453318 0.145768 F\n0.874839 0.705699 0.848182 F\n0.132441 0.286400 0.346321 F\n0.453318 0.493523 0.645768 F\n0.330920 0.651540 0.867661 F\n0.048073 0.534662 0.648866 F\n0.705699 0.874839 0.348182 F\n0.457791 0.960752 0.648184 F\n0.173148 0.879308 0.349589 F\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.1310833295351816,
"density_atomic": 0.06547133182701725,
"volume": 336.0249346710483,
"volume_molar": 9.19813388844935,
"formula_full": "Mn6 F16",
"formula_reduced": "Mn3F8",
"formula_anonymous": "A3B8",
"energy": -145.91038822000002,
"energy_per_atom": -6.632290373636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.51038822,
"band_gap": 0.5239,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0052167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.270000Z",
"spacegroup": 9
}
]
}