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{
"id": "mp-581324",
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"structure_string": "Ba8 V4 I20 O68\n1.0\n33.697745 0.000000 0.000000\n0.000000 7.261602 0.000000\n0.000000 3.392862 6.896467\nBa V I O\n8 4 20 68\ndirect\n0.997845 0.828058 0.815295 Ba\n0.813029 0.519099 0.377959 Ba\n0.186971 0.480901 0.622041 Ba\n0.002155 0.171942 0.184705 Ba\n0.313029 0.980901 0.622041 Ba\n0.686971 0.019099 0.377959 Ba\n0.502155 0.328058 0.815295 Ba\n0.497845 0.671942 0.184705 Ba\n0.903528 0.979739 0.027345 V\n0.596472 0.479739 0.027345 V\n0.403528 0.520261 0.972655 V\n0.096472 0.020261 0.972655 V\n0.047853 0.443526 0.601876 I\n0.114111 0.507902 0.125436 I\n0.784870 0.866069 0.723286 I\n0.385889 0.007902 0.125436 I\n0.800735 0.101410 0.098687 I\n0.199265 0.898590 0.901313 I\n0.300735 0.398590 0.901313 I\n0.715130 0.366069 0.723286 I\n0.952147 0.556474 0.398124 I\n0.396182 0.418282 0.560807 I\n0.885889 0.492098 0.874564 I\n0.103818 0.918282 0.560807 I\n0.699265 0.601410 0.098687 I\n0.215130 0.133931 0.276714 I\n0.452147 0.943526 0.601876 I\n0.603818 0.581718 0.439193 I\n0.896182 0.081718 0.439193 I\n0.547853 0.056474 0.398124 I\n0.284870 0.633931 0.276714 I\n0.614111 0.992098 0.874564 I\n0.531938 0.036224 0.179650 O\n0.386190 0.161632 0.585292 O\n0.053637 0.951227 0.466295 O\n0.613810 0.838368 0.414708 O\n0.388616 0.657383 0.088622 O\n0.911681 0.754338 0.293565 O\n0.913102 0.165963 0.185951 O\n0.413102 0.334037 0.814049 O\n0.064857 0.443487 0.233994 O\n0.451988 0.473516 0.029658 O\n0.730054 0.455678 0.311472 O\n0.435143 0.943487 0.233994 O\n0.564857 0.056513 0.766006 O\n0.844696 0.931861 0.192744 O\n0.769946 0.955678 0.311472 O\n0.234649 0.526213 0.321909 O\n0.155304 0.068139 0.807256 O\n0.734649 0.973787 0.678091 O\n0.446363 0.451227 0.466295 O\n0.646215 0.137452 0.668859 O\n0.508595 0.225607 0.410737 O\n0.548012 0.526484 0.970342 O\n0.621726 0.740988 0.854962 O\n0.935143 0.556513 0.766006 O\n0.946363 0.048773 0.533705 O\n0.968062 0.536224 0.179650 O\n0.121726 0.759012 0.145038 O\n0.086898 0.834037 0.814049 O\n0.185039 0.902156 0.369835 O\n0.344696 0.568139 0.807256 O\n0.284873 0.710850 0.013082 O\n0.113810 0.661632 0.585292 O\n0.269946 0.544322 0.688528 O\n0.818490 0.317350 0.139374 O\n0.588319 0.254338 0.293565 O\n0.088319 0.245662 0.706435 O\n0.181510 0.682650 0.860626 O\n0.031938 0.463776 0.820350 O\n0.655304 0.431861 0.192744 O\n0.008595 0.274393 0.589263 O\n0.111384 0.157383 0.088622 O\n0.230054 0.044322 0.688528 O\n0.048012 0.973516 0.029658 O\n0.715127 0.289150 0.986918 O\n0.991405 0.725607 0.410737 O\n0.491405 0.774393 0.589263 O\n0.215127 0.210850 0.013082 O\n0.553637 0.548773 0.533705 O\n0.878274 0.240988 0.854962 O\n0.681510 0.817350 0.139374 O\n0.951988 0.026484 0.970342 O\n0.853785 0.637452 0.668859 O\n0.378274 0.259012 0.145038 O\n0.784873 0.789150 0.986918 O\n0.814961 0.097844 0.630165 O\n0.265351 0.026213 0.321909 O\n0.411681 0.745662 0.706435 O\n0.468062 0.963776 0.820350 O\n0.318490 0.182650 0.860626 O\n0.685039 0.597844 0.630165 O\n0.586898 0.665963 0.185951 O\n0.886190 0.338368 0.414708 O\n0.765351 0.473787 0.678091 O\n0.314961 0.402156 0.369835 O\n0.888616 0.842617 0.911378 O\n0.353785 0.862548 0.331141 O\n0.146215 0.362548 0.331141 O\n0.611384 0.342617 0.911378 O\n",
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"elements": [
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],
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"density_atomic": 0.059257053933543476,
"volume": 1687.5628024327627,
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"formula_full": "Ba8 V4 I20 O68",
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"spacegroup": 14
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{
"id": "mp-771954",
"created_at": "2022-09-04T14:44:16.490078Z",
"structure_string": "Na8 V4 C4 S4 O28\n1.0\n0.146788 6.760995 5.337950\n0.146617 -6.760168 5.336894\n9.186179 0.000112 0.022064\nNa V C S O\n8 4 4 4 28\ndirect\n0.614322 0.618110 0.208755 Na\n0.114315 0.118097 0.208742 Na\n0.368157 0.864396 0.208775 Na\n0.868171 0.364400 0.208796 Na\n0.631840 0.135598 0.791220 Na\n0.131837 0.635605 0.791211 Na\n0.385672 0.381889 0.791238 Na\n0.885683 0.881902 0.791256 Na\n0.265366 0.515383 0.357255 V\n0.734633 0.484616 0.642745 V\n0.765365 0.015382 0.357268 V\n0.234639 0.984620 0.642728 V\n0.737043 0.987038 0.082462 C\n0.237052 0.487035 0.082449 C\n0.262953 0.012961 0.917534 C\n0.762947 0.512963 0.917556 C\n0.486148 0.236099 0.419009 S\n0.986134 0.736075 0.419016 S\n0.513855 0.763902 0.580991 S\n0.013865 0.263924 0.580987 S\n0.277365 0.027376 0.053644 O\n0.777343 0.527362 0.053672 O\n0.722640 0.972629 0.946350 O\n0.222658 0.472637 0.946334 O\n0.847727 0.097705 0.141949 O\n0.347733 0.597710 0.141931 O\n0.152270 0.902295 0.858049 O\n0.652263 0.402290 0.858075 O\n0.641675 0.891688 0.177548 O\n0.141681 0.391686 0.177533 O\n0.358323 0.108311 0.822446 O\n0.858318 0.608313 0.822472 O\n0.460676 0.710690 0.431803 O\n0.960673 0.210709 0.431807 O\n0.539323 0.289308 0.568199 O\n0.039330 0.789295 0.568193 O\n0.345707 0.095498 0.433448 O\n0.845692 0.595476 0.433483 O\n0.654298 0.904502 0.566550 O\n0.154308 0.404523 0.566520 O\n0.440992 0.368580 0.336743 O\n0.940976 0.868561 0.336761 O\n0.618680 0.191113 0.336697 O\n0.118662 0.691093 0.336690 O\n0.381324 0.808891 0.663301 O\n0.881336 0.308904 0.663312 O\n0.559009 0.631421 0.663258 O\n0.059024 0.131436 0.663239 O\n",
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"formula_full": "Na8 V4 C4 S4 O28",
"formula_reduced": "Na2VCSO7",
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"energy": -339.86511459,
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"updated_at": "2021-11-28T01:36:30.870000Z",
"spacegroup": 11
},
{
"id": "mp-1227145",
"created_at": "2022-09-04T14:42:51.628878Z",
"structure_string": "Ca2 Pr2 Cr2 O8\n1.0\n2.725106 -6.005225 0.000000\n2.725106 6.005225 0.000000\n0.000000 0.000000 5.610689\nCa Pr Cr O\n2 2 2 8\ndirect\n0.896371 0.103629 0.518611 Ca\n0.103629 0.896371 0.018611 Ca\n0.612000 0.388000 0.483295 Pr\n0.388000 0.612000 0.983295 Pr\n0.249045 0.750955 0.498750 Cr\n0.750955 0.249045 0.998750 Cr\n0.081591 0.918409 0.442304 O\n0.421382 0.578618 0.553830 O\n0.918409 0.081591 0.942304 O\n0.578618 0.421382 0.053830 O\n0.521354 0.984324 0.251605 O\n0.478646 0.015676 0.751605 O\n0.984324 0.521354 0.751605 O\n0.015676 0.478646 0.251605 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.370892618512727,
"density_atomic": 0.07623759011087566,
"volume": 183.63644469400447,
"volume_molar": 7.899175132951786,
"formula_full": "Ca2 Pr2 Cr2 O8",
"formula_reduced": "CaPrCrO4",
"formula_anonymous": "ABCD4",
"energy": -116.28678447999998,
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"spacegroup": 36
},
{
"id": "mp-8255",
"created_at": "2022-09-04T14:45:35.961546Z",
"structure_string": "Ca1 Pt1 F6\n1.0\n5.203135 -2.715519 0.000000\n5.203135 2.715519 0.000000\n3.785904 0.000000 4.484818\nCa Pt F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pt\n0.093648 0.363242 0.775542 F\n0.775542 0.093648 0.363242 F\n0.636758 0.224458 0.906352 F\n0.224458 0.906352 0.636758 F\n0.906352 0.636758 0.224458 F\n0.363242 0.775542 0.093648 F\n",
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"density": 4.574792430185248,
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"formula_full": "Ca1 Pt1 F6",
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{
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"structure_string": "Mn12 Si4 O16 F8\n1.0\n4.926294 0.000000 0.000000\n0.000000 9.323303 0.000000\n0.000000 0.000000 10.960641\nMn Si O F\n12 4 16 8\ndirect\n0.993489 0.750000 0.911877 Mn\n0.985505 0.429942 0.362466 Mn\n0.485505 0.929942 0.137534 Mn\n0.985505 0.070058 0.362466 Mn\n0.014495 0.929942 0.637534 Mn\n0.006511 0.250000 0.088123 Mn\n0.514495 0.429942 0.862466 Mn\n0.485505 0.570058 0.137534 Mn\n0.014495 0.570058 0.637534 Mn\n0.506511 0.750000 0.411877 Mn\n0.514495 0.070058 0.862466 Mn\n0.493489 0.250000 0.588123 Mn\n0.421416 0.250000 0.278804 Si\n0.578584 0.750000 0.721196 Si\n0.078584 0.250000 0.778804 Si\n0.921416 0.750000 0.221196 Si\n0.246601 0.750000 0.722992 O\n0.753399 0.250000 0.277008 O\n0.215371 0.250000 0.917209 O\n0.220967 0.110132 0.709415 O\n0.279033 0.389868 0.209415 O\n0.284629 0.250000 0.417209 O\n0.220967 0.389868 0.709415 O\n0.779033 0.889868 0.290585 O\n0.720967 0.889868 0.790585 O\n0.715371 0.750000 0.582791 O\n0.720967 0.610132 0.790585 O\n0.746601 0.250000 0.777008 O\n0.253399 0.750000 0.222992 O\n0.279033 0.110132 0.209415 O\n0.784629 0.750000 0.082791 O\n0.779033 0.610132 0.290585 O\n0.768428 0.417171 0.532206 F\n0.268428 0.582829 0.967794 F\n0.268428 0.917171 0.967794 F\n0.731572 0.417171 0.032206 F\n0.768428 0.082829 0.532206 F\n0.231572 0.582829 0.467794 F\n0.231572 0.917171 0.467794 F\n0.731572 0.082829 0.032206 F\n",
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{
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"structure_string": "Ho8 Mg4 S16\n1.0\n7.175507 -0.028337 0.651369\n-0.090406 8.235061 1.295967\n0.095052 0.125244 12.876761\nHo Mg S\n8 4 16\ndirect\n0.135503 0.700425 0.694179 Ho\n0.864497 0.299575 0.305821 Ho\n0.241198 0.872890 0.000662 Ho\n0.758802 0.127110 0.999338 Ho\n0.367892 0.554916 0.304150 Ho\n0.632108 0.445084 0.695850 Ho\n0.366543 0.042937 0.307567 Ho\n0.633457 0.957063 0.692433 Ho\n0.133707 0.200510 0.699554 Mg\n0.866293 0.799490 0.300446 Mg\n0.249382 0.377624 0.996004 Mg\n0.750618 0.622376 0.003996 Mg\n0.094795 0.645972 0.896536 S\n0.905205 0.354028 0.103464 S\n0.106652 0.154987 0.892085 S\n0.893348 0.845013 0.107915 S\n0.170941 0.781239 0.372355 S\n0.829059 0.218761 0.627645 S\n0.191034 0.281838 0.375097 S\n0.808966 0.718162 0.624903 S\n0.304245 0.978400 0.628932 S\n0.695755 0.021600 0.371068 S\n0.305787 0.457267 0.628792 S\n0.694213 0.542733 0.371208 S\n0.395093 0.102375 0.104668 S\n0.604907 0.897625 0.895332 S\n0.403393 0.593635 0.102165 S\n0.596607 0.406365 0.897835 S\n",
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"volume": 759.1789179825674,
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"formula_full": "Ho8 Mg4 S16",
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{
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"structure_string": "Nd1 Al11 O18\n1.0\n5.608419 -0.082208 -0.006644\n-2.880587 1.903846 11.150978\n2.866166 -5.009158 -0.083442\nNd Al O\n1 11 18\ndirect\n0.500019 0.499994 0.999983 Nd\n0.086365 0.782176 0.093474 Al\n0.000000 0.999997 0.000004 Al\n0.084915 0.774988 0.586708 Al\n0.586471 0.792689 0.096775 Al\n0.350820 0.056608 0.353950 Al\n0.462598 0.373160 0.457901 Al\n0.537395 0.626843 0.542097 Al\n0.649179 0.943388 0.646050 Al\n0.413527 0.207309 0.903225 Al\n0.915083 0.225011 0.413293 Al\n0.913634 0.217822 0.906528 Al\n0.292590 0.891921 0.290843 O\n0.109818 0.294385 0.100587 O\n0.275219 0.892028 0.807667 O\n0.197340 0.103364 0.185940 O\n0.110549 0.287000 0.604080 O\n0.409796 0.707975 0.379558 O\n0.677607 0.503534 0.555081 O\n0.192522 0.097416 0.726017 O\n0.387892 0.694957 0.908891 O\n0.612106 0.305043 0.091109 O\n0.807479 0.902586 0.273987 O\n0.322388 0.496459 0.444897 O\n0.590202 0.292027 0.620449 O\n0.889453 0.713004 0.395924 O\n0.802659 0.896637 0.814062 O\n0.724781 0.107974 0.192336 O\n0.707409 0.108081 0.709157 O\n0.890182 0.705615 0.899417 O\n",
"nsites": 30,
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"volume": 309.7112950308971,
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"formula_full": "Nd1 Al11 O18",
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{
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