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{
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"elements": [
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"density": 1.7306260780759362,
"density_atomic": 0.10467643306430323,
"volume": 1681.3717744077348,
"volume_molar": 5.753100849644514,
"formula_full": "Fe4 H72 C24 N24 O52",
"formula_reduced": "FeH18C6N6O13",
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"updated_at": "2021-11-28T01:36:05.373000Z",
"spacegroup": 14
},
{
"id": "mp-1195410",
"created_at": "2022-09-04T14:41:03.696653Z",
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"formula_full": "U8 H72 C16 Se12 N8 O68",
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{
"id": "mp-706411",
"created_at": "2022-09-04T14:47:34.473980Z",
"structure_string": "Fe16 Sn4 C64 O64\n1.0\n19.343706 0.000000 0.000000\n0.000000 10.992767 0.000000\n0.000000 10.771213 11.936133\nFe Sn C O\n16 4 64 64\ndirect\n0.846883 0.910813 0.638320 Fe\n0.602762 0.232508 0.232591 Fe\n0.346883 0.089187 0.861680 Fe\n0.153117 0.089187 0.361680 Fe\n0.022418 0.055357 0.770230 Fe\n0.977582 0.944643 0.229770 Fe\n0.163147 0.304965 0.117116 Fe\n0.836853 0.695035 0.882884 Fe\n0.897238 0.232508 0.732591 Fe\n0.397238 0.767492 0.767409 Fe\n0.336853 0.304965 0.617116 Fe\n0.522418 0.944643 0.729770 Fe\n0.653117 0.910813 0.138320 Fe\n0.477582 0.055357 0.270230 Fe\n0.102762 0.767492 0.267409 Fe\n0.663147 0.695035 0.382884 Fe\n0.100584 0.021076 0.248702 Sn\n0.899416 0.978924 0.751298 Sn\n0.399416 0.021076 0.748702 Sn\n0.600584 0.978924 0.251298 Sn\n0.032640 0.162544 0.623628 C\n0.936586 0.861624 0.640058 C\n0.235293 0.190701 0.128047 C\n0.940148 0.375294 0.735774 C\n0.764707 0.809299 0.871953 C\n0.309533 0.708054 0.799774 C\n0.140859 0.372983 0.983811 C\n0.419294 0.188886 0.265427 C\n0.083948 0.392296 0.117372 C\n0.125184 0.913214 0.120246 C\n0.497676 0.929534 0.416890 C\n0.428751 0.890396 0.304521 C\n0.352041 0.915345 0.007494 C\n0.997676 0.070466 0.083110 C\n0.374816 0.913214 0.620246 C\n0.190467 0.708054 0.299774 C\n0.563414 0.861624 0.140058 C\n0.731859 0.999033 0.137974 C\n0.584565 0.354432 0.085319 C\n0.467360 0.162544 0.123628 C\n0.071249 0.890396 0.804521 C\n0.809154 0.753325 0.646201 C\n0.647959 0.084655 0.992506 C\n0.080706 0.188886 0.765427 C\n0.690846 0.753325 0.146201 C\n0.690467 0.291946 0.200226 C\n0.532640 0.837456 0.876372 C\n0.625184 0.086786 0.379754 C\n0.283203 0.458958 0.594202 C\n0.919294 0.811114 0.234573 C\n0.002324 0.929534 0.916890 C\n0.768141 0.999033 0.637974 C\n0.309154 0.246675 0.853799 C\n0.916052 0.607704 0.882628 C\n0.084565 0.645568 0.414681 C\n0.231859 0.000967 0.362026 C\n0.436586 0.138376 0.859942 C\n0.147959 0.915345 0.507494 C\n0.783203 0.541042 0.905798 C\n0.190846 0.246675 0.353799 C\n0.967360 0.837456 0.376372 C\n0.440148 0.624706 0.764226 C\n0.059852 0.624706 0.264226 C\n0.502324 0.070466 0.583110 C\n0.359141 0.372983 0.483811 C\n0.559852 0.375294 0.235774 C\n0.415435 0.645568 0.914681 C\n0.264707 0.190701 0.628047 C\n0.216797 0.458958 0.094202 C\n0.874816 0.086786 0.879754 C\n0.416052 0.392296 0.617372 C\n0.859141 0.627017 0.016189 C\n0.063414 0.138376 0.359942 C\n0.583948 0.607704 0.382628 C\n0.915435 0.354432 0.585319 C\n0.268141 0.000967 0.862026 C\n0.809533 0.291946 0.700226 C\n0.640859 0.627017 0.516189 C\n0.580706 0.811114 0.734573 C\n0.716797 0.541042 0.405798 C\n0.735293 0.809299 0.371953 C\n0.852041 0.084655 0.492506 C\n0.571249 0.109604 0.695479 C\n0.928751 0.109604 0.195479 C\n0.423513 0.558391 0.010838 O\n0.576487 0.441609 0.989162 O\n0.872699 0.579911 0.103847 O\n0.120366 0.270365 0.762726 O\n0.252610 0.664548 0.823421 O\n0.286233 0.346949 0.850919 O\n0.454329 0.222427 0.032609 O\n0.535244 0.471227 0.235733 O\n0.954329 0.777573 0.467391 O\n0.964756 0.471227 0.735733 O\n0.247390 0.664548 0.323421 O\n0.248813 0.558578 0.579462 O\n0.035244 0.528773 0.264267 O\n0.251187 0.558578 0.079462 O\n0.217127 0.125959 0.628029 O\n0.464756 0.528773 0.764267 O\n0.646840 0.198553 0.897527 O\n0.506243 0.835852 0.134263 O\n0.533093 0.543810 0.391458 O\n0.751187 0.441422 0.420538 O\n0.353160 0.801447 0.102473 O\n0.006243 0.164148 0.365737 O\n0.282873 0.125959 0.128029 O\n0.966907 0.543810 0.891458 O\n0.146840 0.801447 0.602473 O\n0.645396 0.002848 0.471195 O\n0.045671 0.222427 0.532609 O\n0.127301 0.420089 0.896153 O\n0.217096 0.935322 0.873829 O\n0.896876 0.219310 0.170313 O\n0.505846 0.842084 0.513046 O\n0.005846 0.157916 0.986954 O\n0.379634 0.270365 0.262726 O\n0.717096 0.064678 0.626171 O\n0.354604 0.997152 0.528805 O\n0.786233 0.653051 0.649081 O\n0.879634 0.729635 0.237274 O\n0.213767 0.346949 0.350919 O\n0.033093 0.456190 0.108542 O\n0.545671 0.777573 0.967391 O\n0.603124 0.219310 0.670313 O\n0.994154 0.842084 0.013046 O\n0.627301 0.579911 0.603847 O\n0.853160 0.198553 0.397527 O\n0.466907 0.456190 0.608542 O\n0.282904 0.935322 0.373829 O\n0.747390 0.335452 0.176579 O\n0.494154 0.157916 0.486954 O\n0.782904 0.064678 0.126171 O\n0.103124 0.780690 0.829687 O\n0.493757 0.164148 0.865737 O\n0.782873 0.874041 0.371971 O\n0.854604 0.002848 0.971195 O\n0.620366 0.729635 0.737274 O\n0.752610 0.335452 0.676579 O\n0.923513 0.441609 0.489162 O\n0.396876 0.780690 0.329687 O\n0.076487 0.558391 0.510838 O\n0.748813 0.441422 0.920538 O\n0.993757 0.835852 0.634263 O\n0.713767 0.653051 0.149081 O\n0.145396 0.997152 0.028805 O\n0.372699 0.420089 0.396153 O\n0.717127 0.874041 0.871971 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-O-Sn",
"density": 2.0680646804794462,
"density_atomic": 0.05831111694106223,
"volume": 2538.1095023371017,
"volume_molar": 10.327603167140252,
"formula_full": "Fe16 Sn4 C64 O64",
"formula_reduced": "Fe4Sn(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1148.07355999,
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"energy_uncorrected": -1068.00955999,
"band_gap": 4.577999999999999,
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"total_magnetization": 0.1225384,
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"updated_at": "2021-11-28T01:38:12.197000Z",
"spacegroup": 14
},
{
"id": "mp-1247575",
"created_at": "2022-09-04T14:46:55.393532Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O84\n1.0\n11.026934 -0.047171 -0.146259\n-0.062411 15.529763 -0.006773\n-0.141866 -0.003562 11.020106\nSr Ca Mn Cr O\n4 28 28 4 84\ndirect\n0.996582 0.110822 0.508736 Sr\n0.510620 0.384796 0.987286 Sr\n0.240079 0.387363 0.246646 Sr\n0.230798 0.119817 0.242173 Sr\n0.992631 0.111039 0.006427 Ca\n0.008324 0.623885 0.510150 Ca\n0.012143 0.621562 0.994139 Ca\n0.542462 0.125666 0.476686 Ca\n0.548555 0.128685 0.986242 Ca\n0.529214 0.629976 0.512393 Ca\n0.533201 0.621637 0.973634 Ca\n0.499165 0.380038 0.513989 Ca\n0.517777 0.859247 0.982646 Ca\n0.493311 0.867864 0.510237 Ca\n0.965450 0.388610 0.004126 Ca\n0.958323 0.389369 0.502408 Ca\n0.956114 0.879518 0.002186 Ca\n0.968074 0.872542 0.510557 Ca\n0.235103 0.406195 0.762324 Ca\n0.228390 0.887500 0.271881 Ca\n0.220626 0.871608 0.736898 Ca\n0.760709 0.384891 0.252033 Ca\n0.736681 0.384839 0.753450 Ca\n0.764458 0.868764 0.258535 Ca\n0.738911 0.866985 0.749625 Ca\n0.222362 0.107611 0.737714 Ca\n0.237586 0.625842 0.261295 Ca\n0.268327 0.630854 0.738429 Ca\n0.776576 0.113473 0.251300 Ca\n0.782485 0.122026 0.754567 Ca\n0.781308 0.621939 0.252378 Ca\n0.771486 0.623125 0.758178 Ca\n0.993876 0.991613 0.757527 Mn\n0.002116 0.502562 0.252566 Mn\n0.996526 0.501167 0.753561 Mn\n0.505454 0.981244 0.228652 Mn\n0.507755 0.993309 0.736070 Mn\n0.509191 0.495446 0.245193 Mn\n0.495710 0.502576 0.746701 Mn\n0.241716 0.999113 0.514652 Mn\n0.251528 0.520557 0.008384 Mn\n0.237537 0.497909 0.509806 Mn\n0.742960 0.999529 0.995312 Mn\n0.742984 0.997516 0.497107 Mn\n0.752701 0.504074 0.000720 Mn\n0.743771 0.504411 0.502706 Mn\n0.267356 0.245638 0.463554 Mn\n0.259642 0.755612 0.975267 Mn\n0.248565 0.751494 0.498639 Mn\n0.759739 0.249516 0.004433 Mn\n0.748526 0.250793 0.505795 Mn\n0.754127 0.746464 0.999899 Mn\n0.752527 0.745947 0.505598 Mn\n0.995435 0.256963 0.764117 Mn\n0.997953 0.750343 0.263115 Mn\n0.996759 0.749903 0.748953 Mn\n0.523586 0.257066 0.257351 Mn\n0.511553 0.248084 0.749957 Mn\n0.520328 0.748961 0.262520 Mn\n0.503936 0.747535 0.747984 Mn\n0.993748 0.995622 0.253355 Cr\n0.236488 0.991686 0.013108 Cr\n0.266427 0.231605 0.940140 Cr\n0.985173 0.253113 0.269061 Cr\n0.098315 0.771065 0.608106 O\n0.592948 0.256249 0.101158 O\n0.576009 0.251084 0.587495 O\n0.596711 0.754363 0.108276 O\n0.603103 0.762333 0.602057 O\n0.403806 0.200814 0.350535 O\n0.394513 0.181985 0.857308 O\n0.407025 0.696481 0.360090 O\n0.408856 0.729899 0.896949 O\n0.908728 0.240520 0.408357 O\n0.911353 0.236966 0.921355 O\n0.893021 0.729979 0.407340 O\n0.898048 0.733136 0.900745 O\n0.147530 0.251289 0.313459 O\n0.178529 0.252754 0.801119 O\n0.159956 0.749434 0.336768 O\n0.145213 0.737781 0.846997 O\n0.659500 0.220200 0.346887 O\n0.657993 0.228801 0.857731 O\n0.659185 0.721637 0.354333 O\n0.649148 0.727804 0.854852 O\n0.355831 0.765219 0.643512 O\n0.865033 0.276153 0.150240 O\n0.858377 0.276083 0.650957 O\n0.866494 0.769993 0.140986 O\n0.851912 0.770726 0.647241 O\n0.361043 0.516861 0.160146 O\n0.350545 0.496431 0.642945 O\n0.349768 0.002526 0.160339 O\n0.347128 0.996048 0.663024 O\n0.861333 0.486910 0.143032 O\n0.853322 0.479840 0.644786 O\n0.845456 0.977913 0.140760 O\n0.852571 0.979666 0.647852 O\n0.145355 0.008689 0.366224 O\n0.149715 0.002886 0.861097 O\n0.148591 0.511278 0.357826 O\n0.146971 0.526440 0.859912 O\n0.625564 0.023470 0.339865 O\n0.635578 0.031505 0.848251 O\n0.625349 0.530057 0.364351 O\n0.640715 0.514308 0.857434 O\n0.387966 0.513022 0.899234 O\n0.879191 0.011014 0.387361 O\n0.887163 0.011532 0.895924 O\n0.888106 0.520202 0.390643 O\n0.892138 0.516897 0.895125 O\n0.111483 0.481533 0.104019 O\n0.096833 0.476336 0.616515 O\n0.099566 0.972244 0.110401 O\n0.097819 0.978353 0.621385 O\n0.615438 0.495120 0.109748 O\n0.601176 0.488237 0.609283 O\n0.587568 0.992260 0.077678 O\n0.590864 0.994447 0.582004 O\n0.993732 0.380937 0.290754 O\n0.014809 0.379061 0.798365 O\n0.998398 0.871529 0.292939 O\n0.000554 0.871545 0.794813 O\n0.478214 0.378233 0.291361 O\n0.485704 0.375200 0.761441 O\n0.473128 0.869477 0.292348 O\n0.517884 0.870771 0.776262 O\n0.489086 0.625404 0.720283 O\n0.993122 0.127679 0.219721 O\n0.001950 0.128397 0.735213 O\n0.006189 0.628247 0.216330 O\n0.985753 0.625349 0.716948 O\n0.213525 0.135842 0.018629 O\n0.236396 0.128166 0.531800 O\n0.224870 0.653860 0.055355 O\n0.229067 0.625866 0.523848 O\n0.755233 0.124744 0.038854 O\n0.752803 0.124876 0.538114 O\n0.749449 0.625550 0.035716 O\n0.744872 0.625299 0.547285 O\n0.282096 0.372390 0.484610 O\n0.293112 0.326643 0.021920 O\n0.281596 0.880606 0.474661 O\n0.295886 0.876047 0.988266 O\n0.738852 0.378113 0.464272 O\n0.750229 0.376534 0.970915 O\n0.744288 0.871301 0.466410 O\n0.739933 0.872696 0.965096 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.015715021349037,
"density_atomic": 0.07844008381717735,
"volume": 1886.790436697493,
"volume_molar": 7.67737675298255,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O84",
"formula_reduced": "SrCa7Mn7CrO21",
"formula_anonymous": "ABC7D7E21",
"energy": -1147.9458723599998,
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"total_magnetization": 116.0000013,
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"updated_at": "2021-11-28T01:37:42.750000Z",
"spacegroup": 1
},
{
"id": "mp-646182",
"created_at": "2022-09-04T14:44:42.834925Z",
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"elements": [
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],
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"density": 3.5280536526693242,
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"updated_at": "2021-11-28T01:36:42.532000Z",
"spacegroup": 11
},
{
"id": "mp-1076776",
"created_at": "2022-09-04T14:44:27.270581Z",
"structure_string": "Sr8 Ca24 Ti8 Mn24 O80\n1.0\n0.002194 0.008380 11.006738\n11.275250 0.017589 0.002109\n-5.614427 15.352403 -5.492833\nSr Ca Ti Mn O\n8 24 8 24 80\ndirect\n0.309774 0.561019 0.609390 Sr\n0.808856 0.062503 0.609864 Sr\n0.193584 0.437385 0.889054 Sr\n0.058563 0.297299 0.608431 Sr\n0.059289 0.798598 0.609829 Sr\n0.558457 0.299895 0.610035 Sr\n0.441062 0.198140 0.886225 Sr\n0.944120 0.201538 0.387196 Sr\n0.299330 0.070517 0.112323 Ca\n0.303931 0.061470 0.604804 Ca\n0.303455 0.564782 0.113701 Ca\n0.804738 0.067280 0.108827 Ca\n0.803296 0.568346 0.113535 Ca\n0.806212 0.563872 0.605465 Ca\n0.200043 0.434776 0.393212 Ca\n0.191572 0.932697 0.389822 Ca\n0.195666 0.935666 0.892522 Ca\n0.699189 0.435976 0.392386 Ca\n0.697424 0.436382 0.891916 Ca\n0.699185 0.931888 0.390325 Ca\n0.689383 0.932581 0.887535 Ca\n0.056005 0.290315 0.111502 Ca\n0.050957 0.799763 0.114037 Ca\n0.552870 0.293620 0.112342 Ca\n0.556341 0.794632 0.113900 Ca\n0.558105 0.790790 0.606669 Ca\n0.451290 0.209409 0.390763 Ca\n0.448539 0.704747 0.390378 Ca\n0.442923 0.707295 0.890678 Ca\n0.950747 0.211077 0.892429 Ca\n0.945712 0.707170 0.391558 Ca\n0.941715 0.700863 0.889370 Ca\n0.001061 0.997313 0.995507 Ti\n0.005181 0.502790 0.006494 Ti\n0.504329 0.000008 0.003967 Ti\n0.504139 0.996944 0.496689 Ti\n0.503865 0.502404 0.001715 Ti\n0.253917 0.752744 0.005514 Ti\n0.751576 0.250743 0.998940 Ti\n0.754312 0.750490 0.000927 Ti\n0.005414 0.996748 0.497624 Mn\n0.004269 0.500620 0.496912 Mn\n0.505888 0.501500 0.497497 Mn\n0.255574 0.251754 0.002737 Mn\n0.255125 0.245273 0.496453 Mn\n0.257277 0.749778 0.497331 Mn\n0.753185 0.250858 0.496806 Mn\n0.754463 0.747535 0.497008 Mn\n0.110220 0.095917 0.248293 Mn\n0.109381 0.091928 0.753365 Mn\n0.109583 0.591668 0.252085 Mn\n0.109531 0.602491 0.751312 Mn\n0.603038 0.093274 0.249777 Mn\n0.608453 0.092150 0.747675 Mn\n0.610379 0.591657 0.250011 Mn\n0.614686 0.601271 0.752692 Mn\n0.355652 0.402866 0.250182 Mn\n0.366787 0.407337 0.750990 Mn\n0.359476 0.908113 0.251399 Mn\n0.365466 0.903314 0.749243 Mn\n0.856254 0.404213 0.248084 Mn\n0.858617 0.407817 0.751603 Mn\n0.857113 0.904311 0.247786 Mn\n0.855057 0.902805 0.750326 Mn\n0.127093 0.115578 0.488588 O\n0.120335 0.114673 0.990231 O\n0.124785 0.622298 0.482743 O\n0.124016 0.625848 0.988336 O\n0.620006 0.118043 0.481848 O\n0.629565 0.120512 0.988500 O\n0.622214 0.619344 0.483026 O\n0.627849 0.621153 0.985543 O\n0.133155 0.387741 0.016770 O\n0.135824 0.373001 0.503784 O\n0.143141 0.882226 0.018648 O\n0.139868 0.879511 0.508888 O\n0.642416 0.380696 0.017935 O\n0.634392 0.382204 0.507092 O\n0.641906 0.879127 0.017490 O\n0.634238 0.876133 0.510792 O\n0.370847 0.110602 0.480804 O\n0.377085 0.110364 0.990858 O\n0.373964 0.618210 0.483377 O\n0.379564 0.620471 0.988030 O\n0.871191 0.116175 0.488105 O\n0.875046 0.115605 0.987289 O\n0.868272 0.618666 0.483787 O\n0.874859 0.616007 0.985677 O\n0.393616 0.393161 0.019092 O\n0.382227 0.376432 0.501791 O\n0.391844 0.883033 0.016475 O\n0.388535 0.883613 0.512801 O\n0.889084 0.387402 0.017333 O\n0.879006 0.382580 0.508883 O\n0.892288 0.886150 0.018508 O\n0.883074 0.876860 0.506369 O\n0.083112 0.093021 0.132609 O\n0.075211 0.080634 0.632960 O\n0.081012 0.601143 0.129720 O\n0.073239 0.585179 0.631215 O\n0.586850 0.095892 0.127729 O\n0.578060 0.088402 0.624863 O\n0.588560 0.598152 0.128727 O\n0.576694 0.589397 0.627166 O\n0.444189 0.408571 0.364777 O\n0.459021 0.410477 0.876090 O\n0.453883 0.900028 0.370027 O\n0.461282 0.907793 0.875283 O\n0.942879 0.413963 0.363302 O\n0.948245 0.409390 0.871794 O\n0.951223 0.905925 0.368284 O\n0.955090 0.899361 0.874606 O\n0.327703 0.289734 0.132990 O\n0.326407 0.285645 0.626786 O\n0.333565 0.778439 0.128150 O\n0.327220 0.787792 0.626561 O\n0.834844 0.286542 0.130658 O\n0.820263 0.296955 0.631569 O\n0.834745 0.778153 0.127190 O\n0.823072 0.783271 0.627409 O\n0.191071 0.205929 0.363786 O\n0.194416 0.208963 0.873157 O\n0.205995 0.718428 0.369015 O\n0.202257 0.717647 0.873282 O\n0.693568 0.217429 0.369067 O\n0.705184 0.219097 0.875217 O\n0.697753 0.715405 0.368824 O\n0.712720 0.723769 0.875810 O\n0.413524 0.081569 0.248019 O\n0.419051 0.072668 0.742810 O\n0.421311 0.564299 0.248157 O\n0.433415 0.581893 0.758786 O\n0.926026 0.070903 0.240522 O\n0.929426 0.077984 0.759820 O\n0.920151 0.569475 0.249136 O\n0.926092 0.576167 0.751472 O\n0.172623 0.415915 0.249043 O\n0.182878 0.440920 0.751131 O\n0.170154 0.929904 0.248986 O\n0.183779 0.932806 0.760295 O\n0.673279 0.416822 0.247833 O\n0.680335 0.432605 0.759137 O\n0.669935 0.922333 0.249023 O\n0.667784 0.918867 0.750848 O\n",
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"elements": [
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],
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"density": 4.044232505958648,
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"volume_molar": 7.974719196398103,
"formula_full": "Sr8 Ca24 Ti8 Mn24 O80",
"formula_reduced": "SrCa3TiMn3O10",
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"updated_at": "2021-11-28T01:36:37.060000Z",
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{
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Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 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"formula_full": "Ca12 Zn24 P24 O120",
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},
{
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N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
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"elements": [
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"density": 4.623972221248022,
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"formula_full": "Cd24 P48 N96",
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"updated_at": "2021-11-28T01:38:29.796000Z",
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},
{
"id": "mp-1020025",
"created_at": "2022-09-04T14:40:05.438613Z",
"structure_string": "Li16 B48 O80\n1.0\n7.668869 0.000000 0.000000\n0.000000 8.386026 0.000000\n0.000000 0.000000 17.440297\nLi B O\n16 48 80\ndirect\n0.250000 0.700071 0.841611 Li\n0.250000 0.200071 0.658389 Li\n0.750000 0.299929 0.158389 Li\n0.750000 0.799929 0.341611 Li\n0.250000 0.773083 0.124671 Li\n0.250000 0.273083 0.375329 Li\n0.750000 0.226917 0.875329 Li\n0.750000 0.726917 0.624671 Li\n0.250000 0.964642 0.465681 Li\n0.250000 0.464642 0.034319 Li\n0.750000 0.035358 0.534319 Li\n0.750000 0.535358 0.965681 Li\n0.250000 0.104377 0.956629 Li\n0.250000 0.604377 0.543371 Li\n0.750000 0.895623 0.043371 Li\n0.750000 0.395623 0.456629 Li\n0.075433 0.570855 0.390364 B\n0.424567 0.070855 0.109636 B\n0.575433 0.429145 0.609636 B\n0.924567 0.929145 0.890364 B\n0.924567 0.429145 0.609636 B\n0.575433 0.929145 0.890364 B\n0.424567 0.570855 0.390364 B\n0.075433 0.070855 0.109636 B\n0.577936 0.604614 0.107445 B\n0.922064 0.104614 0.392555 B\n0.077936 0.395386 0.892555 B\n0.422064 0.895386 0.607445 B\n0.422064 0.395386 0.892555 B\n0.077936 0.895386 0.607445 B\n0.922064 0.604614 0.107445 B\n0.577936 0.104614 0.392555 B\n0.079311 0.621150 0.243924 B\n0.420689 0.121150 0.256076 B\n0.579311 0.378850 0.756076 B\n0.920689 0.878850 0.743924 B\n0.920689 0.378850 0.756076 B\n0.579311 0.878850 0.743924 B\n0.420689 0.621150 0.243924 B\n0.079311 0.121150 0.256076 B\n0.081798 0.761587 0.992175 B\n0.418202 0.261587 0.507825 B\n0.581798 0.238413 0.007825 B\n0.918202 0.738413 0.492175 B\n0.918202 0.238413 0.007825 B\n0.581798 0.738413 0.492175 B\n0.418202 0.761587 0.992175 B\n0.081798 0.261587 0.507825 B\n0.078642 0.868419 0.330917 B\n0.421358 0.368419 0.169083 B\n0.578642 0.131581 0.669083 B\n0.921358 0.631581 0.830917 B\n0.921358 0.131581 0.669083 B\n0.578642 0.631581 0.830917 B\n0.421358 0.868419 0.330917 B\n0.078642 0.368419 0.169083 B\n0.583341 0.876028 0.193618 B\n0.916659 0.376028 0.306382 B\n0.083341 0.123972 0.806382 B\n0.416659 0.623972 0.693618 B\n0.416659 0.123972 0.806382 B\n0.083341 0.623972 0.693618 B\n0.916659 0.876028 0.193618 B\n0.583341 0.376028 0.306382 B\n0.055028 0.564551 0.880296 O\n0.444972 0.064551 0.619704 O\n0.555028 0.435449 0.119704 O\n0.944972 0.935449 0.380296 O\n0.944972 0.435449 0.119704 O\n0.555028 0.935449 0.380296 O\n0.444972 0.564551 0.880296 O\n0.055028 0.064551 0.619704 O\n0.066480 0.657657 0.053037 O\n0.433520 0.157657 0.446963 O\n0.566480 0.342343 0.946963 O\n0.933520 0.842343 0.553037 O\n0.933520 0.342343 0.946963 O\n0.566480 0.842343 0.553037 O\n0.433520 0.657657 0.053037 O\n0.066480 0.157657 0.446963 O\n0.058090 0.660788 0.461517 O\n0.441910 0.160788 0.038483 O\n0.558090 0.339212 0.538483 O\n0.941910 0.839212 0.961517 O\n0.941910 0.339212 0.538483 O\n0.558090 0.839212 0.961517 O\n0.441910 0.660788 0.461517 O\n0.058090 0.160788 0.038483 O\n0.034534 0.692622 0.320402 O\n0.465466 0.192622 0.179598 O\n0.534534 0.307378 0.679598 O\n0.965466 0.807378 0.820402 O\n0.965466 0.307378 0.679598 O\n0.534534 0.807378 0.820402 O\n0.465466 0.692622 0.320402 O\n0.034534 0.192622 0.179598 O\n0.542509 0.692990 0.185055 O\n0.957491 0.192990 0.314945 O\n0.042509 0.307010 0.814945 O\n0.457491 0.807010 0.685055 O\n0.457491 0.307010 0.814945 O\n0.042509 0.807010 0.685055 O\n0.957491 0.692990 0.185055 O\n0.542509 0.192990 0.314945 O\n0.052731 0.943595 0.251158 O\n0.447269 0.443595 0.248842 O\n0.552731 0.056405 0.748842 O\n0.947269 0.556405 0.751158 O\n0.947269 0.056405 0.748842 O\n0.552731 0.556405 0.751158 O\n0.447269 0.943595 0.251158 O\n0.052731 0.443595 0.248842 O\n0.555816 0.949390 0.120611 O\n0.944184 0.449390 0.379389 O\n0.055816 0.050610 0.879389 O\n0.444184 0.550610 0.620611 O\n0.444184 0.050610 0.879389 O\n0.055816 0.550610 0.620611 O\n0.944184 0.949390 0.120611 O\n0.555816 0.449390 0.379389 O\n0.250000 0.506183 0.383895 O\n0.250000 0.006183 0.116105 O\n0.750000 0.493817 0.616105 O\n0.750000 0.993817 0.883895 O\n0.250000 0.608065 0.728698 O\n0.250000 0.108065 0.771302 O\n0.750000 0.391935 0.271302 O\n0.750000 0.891935 0.228698 O\n0.250000 0.660972 0.219499 O\n0.250000 0.160972 0.280501 O\n0.750000 0.339028 0.780501 O\n0.750000 0.839028 0.719499 O\n0.250000 0.799746 0.965284 O\n0.250000 0.299746 0.534716 O\n0.750000 0.200254 0.034716 O\n0.750000 0.700254 0.465284 O\n0.250000 0.855285 0.576497 O\n0.250000 0.355285 0.923503 O\n0.750000 0.144715 0.423503 O\n0.750000 0.644715 0.076497 O\n0.250000 0.891294 0.360670 O\n0.250000 0.391294 0.139330 O\n0.750000 0.108706 0.639330 O\n0.750000 0.608706 0.860670 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.8276555959649774,
"density_atomic": 0.12838701211373557,
"volume": 1121.6087798073622,
"volume_molar": 4.690615242813737,
"formula_full": "Li16 B48 O80",
"formula_reduced": "LiB3O5",
"formula_anonymous": "AB3C5",
"energy": -1146.73862399,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:49.457000Z",
"spacegroup": 62
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
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"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
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"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
},
{
"id": "mp-556257",
"created_at": "2022-09-04T14:41:03.655300Z",
"structure_string": "Si48 O96\n1.0\n0.000000 11.004041 11.004041\n11.004041 0.000000 11.004041\n11.004041 11.004041 0.000000\nSi O\n48 96\ndirect\n0.505343 0.330381 0.864474 Si\n0.669619 0.135526 0.494657 Si\n0.005343 0.364474 0.830381 Si\n0.994657 0.700198 0.635526 Si\n0.635526 0.700198 0.169619 Si\n0.200198 0.494657 0.135526 Si\n0.799802 0.864474 0.330381 Si\n0.669619 0.494657 0.200198 Si\n0.135526 0.200198 0.494657 Si\n0.830381 0.364474 0.299802 Si\n0.864474 0.505343 0.330381 Si\n0.830381 0.005343 0.364474 Si\n0.299802 0.830381 0.364474 Si\n0.505343 0.864474 0.799802 Si\n0.169619 0.635526 0.700198 Si\n0.299802 0.005343 0.830381 Si\n0.135526 0.494657 0.669619 Si\n0.864474 0.330381 0.799802 Si\n0.700198 0.635526 0.994657 Si\n0.799802 0.330381 0.505343 Si\n0.994657 0.169619 0.700198 Si\n0.005343 0.299802 0.364474 Si\n0.669619 0.200198 0.135526 Si\n0.364474 0.830381 0.005343 Si\n0.799802 0.505343 0.864474 Si\n0.135526 0.669619 0.200198 Si\n0.830381 0.299802 0.005343 Si\n0.330381 0.505343 0.799802 Si\n0.635526 0.169619 0.994657 Si\n0.169619 0.700198 0.994657 Si\n0.700198 0.169619 0.635526 Si\n0.994657 0.635526 0.169619 Si\n0.700198 0.994657 0.169619 Si\n0.200198 0.669619 0.494657 Si\n0.330381 0.799802 0.864474 Si\n0.169619 0.994657 0.635526 Si\n0.364474 0.299802 0.830381 Si\n0.494657 0.135526 0.200198 Si\n0.494657 0.200198 0.669619 Si\n0.299802 0.364474 0.005343 Si\n0.505343 0.799802 0.330381 Si\n0.494657 0.669619 0.135526 Si\n0.005343 0.830381 0.299802 Si\n0.864474 0.799802 0.505343 Si\n0.200198 0.135526 0.669619 Si\n0.330381 0.864474 0.505343 Si\n0.635526 0.994657 0.700198 Si\n0.364474 0.005343 0.299802 Si\n0.519778 0.743471 0.160134 O\n0.123575 0.376425 0.750000 O\n0.076617 0.160134 0.743471 O\n0.480222 0.839866 0.923383 O\n0.250000 0.123575 0.750000 O\n0.576617 0.019778 0.243471 O\n0.123575 0.250000 0.376425 O\n0.423383 0.339866 0.980222 O\n0.839866 0.256529 0.923383 O\n0.923383 0.480222 0.839866 O\n0.876425 0.750000 0.623575 O\n0.756529 0.980222 0.339866 O\n0.750000 0.123575 0.376425 O\n0.423383 0.980222 0.756529 O\n0.250000 0.876425 0.623575 O\n0.209909 0.209909 0.540091 O\n0.660134 0.243471 0.019778 O\n0.959909 0.290091 0.290091 O\n0.040091 0.709909 0.709909 O\n0.209909 0.540091 0.540091 O\n0.290091 0.959909 0.290091 O\n0.243471 0.576617 0.019778 O\n0.243471 0.019778 0.660134 O\n0.959909 0.959909 0.290091 O\n0.290091 0.959909 0.959909 O\n0.459909 0.790091 0.459909 O\n0.980222 0.339866 0.756529 O\n0.459909 0.790091 0.790091 O\n0.750000 0.623575 0.876425 O\n0.876425 0.623575 0.250000 O\n0.750000 0.250000 0.123575 O\n0.790091 0.790091 0.459909 O\n0.376425 0.250000 0.750000 O\n0.980222 0.423383 0.339866 O\n0.519778 0.076617 0.743471 O\n0.959909 0.290091 0.959909 O\n0.743471 0.519778 0.076617 O\n0.076617 0.743471 0.519778 O\n0.209909 0.540091 0.209909 O\n0.660134 0.576617 0.243471 O\n0.623575 0.250000 0.876425 O\n0.980222 0.756529 0.423383 O\n0.790091 0.459909 0.790091 O\n0.750000 0.250000 0.623575 O\n0.623575 0.876425 0.750000 O\n0.480222 0.256529 0.839866 O\n0.709909 0.709909 0.040091 O\n0.160134 0.519778 0.743471 O\n0.160134 0.076617 0.519778 O\n0.019778 0.243471 0.576617 O\n0.339866 0.756529 0.980222 O\n0.743471 0.160134 0.519778 O\n0.076617 0.519778 0.160134 O\n0.743471 0.076617 0.160134 O\n0.709909 0.040091 0.040091 O\n0.756529 0.423383 0.980222 O\n0.160134 0.743471 0.076617 O\n0.376425 0.123575 0.250000 O\n0.756529 0.339866 0.423383 O\n0.040091 0.040091 0.709909 O\n0.839866 0.923383 0.480222 O\n0.243471 0.660134 0.576617 O\n0.250000 0.750000 0.876425 O\n0.250000 0.376425 0.123575 O\n0.540091 0.540091 0.209909 O\n0.019778 0.660134 0.243471 O\n0.459909 0.459909 0.790091 O\n0.339866 0.423383 0.756529 O\n0.256529 0.480222 0.923383 O\n0.339866 0.980222 0.423383 O\n0.480222 0.923383 0.256529 O\n0.576617 0.660134 0.019778 O\n0.540091 0.209909 0.540091 O\n0.660134 0.019778 0.576617 O\n0.709909 0.040091 0.709909 O\n0.290091 0.290091 0.959909 O\n0.123575 0.750000 0.250000 O\n0.839866 0.480222 0.256529 O\n0.923383 0.256529 0.480222 O\n0.250000 0.750000 0.376425 O\n0.423383 0.756529 0.339866 O\n0.790091 0.459909 0.459909 O\n0.876425 0.250000 0.750000 O\n0.256529 0.839866 0.480222 O\n0.019778 0.576617 0.660134 O\n0.923383 0.839866 0.256529 O\n0.519778 0.160134 0.076617 O\n0.376425 0.750000 0.123575 O\n0.750000 0.376425 0.250000 O\n0.540091 0.209909 0.209909 O\n0.256529 0.923383 0.839866 O\n0.623575 0.750000 0.250000 O\n0.040091 0.709909 0.040091 O\n0.750000 0.876425 0.250000 O\n0.250000 0.623575 0.750000 O\n0.576617 0.243471 0.660134 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.797068970772596,
"density_atomic": 0.05403509220126133,
"volume": 2664.9348438909233,
"volume_molar": 11.14486996259706,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:35:11.194000Z",
"spacegroup": 228
},
{
"id": "mp-1247596",
"created_at": "2022-09-04T14:43:20.760570Z",
"structure_string": "Ca32 Mn32 O84\n1.0\n10.958182 -0.043554 -0.162896\n-0.057323 15.428112 -0.001474\n-0.158755 0.000975 10.942040\nCa Mn O\n32 32 84\ndirect\n0.997849 0.111256 0.511144 Ca\n0.999485 0.110242 0.006496 Ca\n0.008412 0.621525 0.511419 Ca\n0.019145 0.620449 0.993032 Ca\n0.544569 0.126953 0.473532 Ca\n0.542498 0.129621 0.983932 Ca\n0.529026 0.628122 0.511623 Ca\n0.532402 0.622308 0.973955 Ca\n0.509833 0.386820 0.983279 Ca\n0.502146 0.379145 0.507839 Ca\n0.516493 0.860760 0.981772 Ca\n0.491514 0.867778 0.508226 Ca\n0.964404 0.385340 0.006263 Ca\n0.960644 0.385084 0.500734 Ca\n0.958628 0.881387 0.000977 Ca\n0.967460 0.873641 0.513496 Ca\n0.235606 0.391453 0.251973 Ca\n0.236236 0.398189 0.774900 Ca\n0.231461 0.890832 0.269673 Ca\n0.220079 0.874003 0.736341 Ca\n0.751851 0.379740 0.252820 Ca\n0.736123 0.382475 0.752804 Ca\n0.760425 0.869810 0.255591 Ca\n0.738855 0.867892 0.750264 Ca\n0.226419 0.118786 0.239252 Ca\n0.223814 0.114907 0.744539 Ca\n0.238098 0.624859 0.261783 Ca\n0.265270 0.628692 0.740564 Ca\n0.782544 0.122981 0.254132 Ca\n0.782906 0.123607 0.752480 Ca\n0.782851 0.620261 0.255238 Ca\n0.773780 0.622544 0.758661 Ca\n0.993722 0.995949 0.254896 Mn\n0.992774 0.994181 0.755418 Mn\n0.003002 0.500747 0.251330 Mn\n0.997979 0.499219 0.754931 Mn\n0.506154 0.985217 0.230683 Mn\n0.507422 0.994628 0.732413 Mn\n0.506857 0.489997 0.244384 Mn\n0.495165 0.500839 0.749103 Mn\n0.243140 0.997244 0.014618 Mn\n0.239757 0.004242 0.514252 Mn\n0.254873 0.508168 0.010094 Mn\n0.238272 0.494611 0.511341 Mn\n0.741864 0.001142 0.996047 Mn\n0.745029 0.998442 0.495237 Mn\n0.751505 0.502597 0.001534 Mn\n0.745332 0.502240 0.504066 Mn\n0.268254 0.239233 0.957620 Mn\n0.267538 0.243398 0.452179 Mn\n0.261512 0.755337 0.978249 Mn\n0.248040 0.752021 0.498208 Mn\n0.754766 0.249182 0.004602 Mn\n0.757214 0.248431 0.503185 Mn\n0.754527 0.746208 0.000800 Mn\n0.752536 0.745710 0.505382 Mn\n0.994696 0.253474 0.257948 Mn\n0.994461 0.256095 0.764899 Mn\n0.997817 0.750820 0.263896 Mn\n0.997247 0.750110 0.750385 Mn\n0.512978 0.252365 0.248942 Mn\n0.515694 0.247587 0.749486 Mn\n0.519560 0.749983 0.261803 Mn\n0.502554 0.747493 0.746126 Mn\n0.098856 0.771310 0.608877 O\n0.583400 0.260500 0.087307 O\n0.582658 0.252841 0.591728 O\n0.596732 0.756132 0.107636 O\n0.601368 0.761576 0.600833 O\n0.398672 0.184285 0.344772 O\n0.402023 0.188682 0.849363 O\n0.406805 0.698475 0.361345 O\n0.409491 0.732358 0.896031 O\n0.911727 0.237142 0.420499 O\n0.910389 0.236122 0.925157 O\n0.894341 0.729197 0.407683 O\n0.898763 0.731957 0.902809 O\n0.165004 0.252834 0.293715 O\n0.166877 0.251699 0.809909 O\n0.160938 0.751175 0.335356 O\n0.146056 0.739256 0.850008 O\n0.658717 0.226365 0.352543 O\n0.660283 0.226069 0.850178 O\n0.659442 0.721882 0.352529 O\n0.649595 0.728611 0.853825 O\n0.354880 0.766420 0.643505 O\n0.847343 0.270809 0.155801 O\n0.853248 0.274380 0.656770 O\n0.866356 0.770843 0.141629 O\n0.850892 0.769559 0.648548 O\n0.355347 0.511516 0.166272 O\n0.349414 0.490230 0.647705 O\n0.348175 0.006953 0.165534 O\n0.347497 0.001438 0.663584 O\n0.858221 0.484072 0.145519 O\n0.854568 0.479356 0.646693 O\n0.847611 0.980669 0.143177 O\n0.846699 0.979832 0.644593 O\n0.147669 0.014417 0.363400 O\n0.151842 0.002728 0.863908 O\n0.150049 0.508130 0.356366 O\n0.148927 0.523975 0.861463 O\n0.633629 0.023616 0.338690 O\n0.632175 0.032001 0.843312 O\n0.623770 0.525148 0.365697 O\n0.642362 0.515293 0.857145 O\n0.395056 0.514650 0.902591 O\n0.887750 0.016469 0.391860 O\n0.886609 0.013949 0.895320 O\n0.891732 0.517986 0.390622 O\n0.893274 0.517648 0.898171 O\n0.111558 0.477350 0.106759 O\n0.097187 0.473114 0.616891 O\n0.096043 0.974338 0.118947 O\n0.094796 0.980308 0.618663 O\n0.611075 0.488429 0.106742 O\n0.599843 0.485700 0.612201 O\n0.585248 0.991864 0.077034 O\n0.588383 0.995453 0.578007 O\n0.997386 0.377720 0.286020 O\n0.010028 0.378886 0.800545 O\n0.994963 0.873699 0.296391 O\n0.997609 0.872160 0.792031 O\n0.471395 0.374690 0.291211 O\n0.487810 0.370887 0.770072 O\n0.472306 0.871343 0.290207 O\n0.515985 0.873766 0.774078 O\n0.486467 0.624888 0.719755 O\n0.999090 0.128131 0.217707 O\n0.999901 0.129181 0.726794 O\n0.007892 0.627799 0.216561 O\n0.990324 0.624103 0.718977 O\n0.223999 0.129293 0.024061 O\n0.221933 0.132767 0.535326 O\n0.231445 0.651533 0.054572 O\n0.230235 0.624266 0.523304 O\n0.748221 0.125301 0.040898 O\n0.754097 0.124462 0.537459 O\n0.745376 0.624418 0.039769 O\n0.745405 0.624080 0.545694 O\n0.283823 0.371648 0.474137 O\n0.293740 0.355815 0.992154 O\n0.280332 0.884083 0.475406 O\n0.294686 0.875886 0.999106 O\n0.742722 0.375594 0.466780 O\n0.748241 0.375554 0.967972 O\n0.744607 0.873125 0.464686 O\n0.741254 0.874029 0.965934 O\n",
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"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9365521476852456,
"density_atomic": 0.08002251811190383,
"volume": 1849.4794151945603,
"volume_molar": 7.525557683124408,
"formula_full": "Ca32 Mn32 O84",
"formula_reduced": "Ca8Mn8O21",
"formula_anonymous": "A8B8C21",
"energy": -1146.21582631,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:07.868000Z",
"spacegroup": 1
}
]
}