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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=104",
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"results": [
{
"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,
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"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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"updated_at": "2021-11-28T01:37:42.750000Z",
"spacegroup": 1
},
{
"id": "mp-22126",
"created_at": "2022-09-04T14:46:55.386068Z",
"structure_string": "U8 S12\n1.0\n3.804074 0.000000 0.000000\n0.000000 10.445379 0.000000\n0.000000 0.000000 10.509784\nU S\n8 12\ndirect\n0.250000 0.317221 0.989706 U\n0.750000 0.682779 0.010294 U\n0.750000 0.817221 0.510294 U\n0.250000 0.182779 0.489706 U\n0.250000 0.509344 0.313426 U\n0.750000 0.490656 0.686574 U\n0.750000 0.009344 0.186574 U\n0.250000 0.990656 0.813426 U\n0.250000 0.869381 0.051684 S\n0.750000 0.130619 0.948316 S\n0.750000 0.369381 0.448316 S\n0.250000 0.630619 0.551684 S\n0.250000 0.554428 0.873272 S\n0.750000 0.445572 0.126728 S\n0.750000 0.054428 0.626728 S\n0.250000 0.945572 0.373272 S\n0.250000 0.204380 0.226181 S\n0.750000 0.795620 0.773819 S\n0.750000 0.704380 0.273819 S\n0.250000 0.295620 0.726181 S\n",
"nsites": 20,
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"elements": [
"U",
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],
"chemical_system": "S-U",
"density": 9.101858525549265,
"density_atomic": 0.04789200797420782,
"volume": 417.6062112653739,
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"formula_full": "U8 S12",
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"energy": -175.49744129,
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"updated_at": "2021-11-28T01:37:47.486000Z",
"spacegroup": 62
},
{
"id": "mp-1025271",
"created_at": "2022-09-04T14:46:35.121107Z",
"structure_string": "Al1 P1 Pt5\n1.0\n3.954535 0.000000 0.000000\n0.000000 3.954535 0.000000\n0.000000 0.000000 6.871166\nAl P Pt\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.286964 Pt\n0.000000 0.500000 0.713036 Pt\n0.500000 0.000000 0.286964 Pt\n0.500000 0.000000 0.713036 Pt\n0.000000 0.000000 0.000000 Pt\n",
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"P",
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],
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"density": 15.969300246788096,
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"volume": 107.45367865764496,
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"formula_full": "Al1 P1 Pt5",
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"formula_anonymous": "ABC5",
"energy": -43.7245868,
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"spacegroup": 123
},
{
"id": "mp-1228127",
"created_at": "2022-09-04T14:46:35.136725Z",
"structure_string": "Ca1 V6 O23\n1.0\n0.000000 3.676223 0.000000\n0.334919 0.000000 10.820520\n12.530858 0.000000 -1.118994\nCa V O\n1 6 23\ndirect\n0.250000 0.459631 0.237389 Ca\n0.250000 0.029640 0.788382 V\n0.750000 0.957727 0.205322 V\n0.250000 0.906928 0.552178 V\n0.750000 0.087965 0.437039 V\n0.250000 0.104621 0.038275 V\n0.750000 0.872637 0.946011 V\n0.250000 0.368051 0.719934 O\n0.750000 0.561181 0.317671 O\n0.250000 0.033030 0.446268 O\n0.750000 0.958733 0.547841 O\n0.250000 0.162890 0.917581 O\n0.750000 0.844263 0.081453 O\n0.250000 0.646900 0.171466 O\n0.750000 0.361405 0.821714 O\n0.250000 0.274415 0.118381 O\n0.750000 0.740094 0.881123 O\n0.250000 0.891302 0.696591 O\n0.750000 0.106060 0.296619 O\n0.250000 0.677575 0.676724 O\n0.750000 0.440097 0.341150 O\n0.250000 0.767186 0.499031 O\n0.750000 0.225613 0.493238 O\n0.250000 0.997166 0.168776 O\n0.750000 0.001793 0.827215 O\n0.250000 0.137467 0.704425 O\n0.750000 0.859816 0.297324 O\n0.250000 0.936110 0.949808 O\n0.750000 0.095305 0.060666 O\n0.250000 0.373400 0.059405 O\n",
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"formula_full": "Ca1 V6 O23",
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"spacegroup": 6
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{
"id": "mp-1522788",
"created_at": "2022-09-04T14:46:35.143846Z",
"structure_string": "K1 Tb1 Fe4 O12\n1.0\n0.000000 -3.820181 -3.845938\n0.000000 -3.820181 3.845938\n-7.619933 0.000000 0.000000\nK Tb Fe O\n1 1 4 12\ndirect\n0.995054 0.004946 -0.000000 K\n0.514649 0.485351 0.500000 Tb\n0.498600 0.997277 0.248002 Fe\n0.498600 0.997277 0.751998 Fe\n0.002723 0.501400 0.751998 Fe\n0.002723 0.501400 0.248002 Fe\n0.254315 0.255800 0.272608 O\n0.744200 0.745685 0.272608 O\n0.744200 0.745685 0.727392 O\n0.254315 0.255800 0.727392 O\n0.271318 0.728682 0.288759 O\n0.729725 0.270275 0.251182 O\n0.729725 0.270275 0.748818 O\n0.271318 0.728682 0.711241 O\n0.490091 0.983337 0.000000 O\n0.516499 0.038619 0.500000 O\n0.016663 0.509909 0.000000 O\n0.961381 0.483501 0.500000 O\n",
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"elements": [
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],
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"density": 4.549073860771498,
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"volume": 223.90684339559388,
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"formula_full": "K1 Tb1 Fe4 O12",
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{
"id": "mp-1075779",
"created_at": "2022-09-04T14:46:35.165694Z",
"structure_string": "Mg10 Si18\n1.0\n5.495423 0.000000 0.000000\n-2.174540 6.749199 0.000000\n-2.490159 -2.504543 13.123417\nMg Si\n10 18\ndirect\n0.539337 0.464745 0.677061 Mg\n0.731478 0.917498 0.380901 Mg\n0.602365 0.150374 0.542575 Mg\n0.177263 0.771391 0.407384 Mg\n0.088862 0.678949 0.619831 Mg\n0.168299 0.362307 0.458018 Mg\n0.612324 0.580355 0.034659 Mg\n0.110674 0.224828 0.900946 Mg\n0.328671 0.809704 0.175654 Mg\n0.583985 0.040124 0.978028 Mg\n0.019408 0.372734 0.109459 Si\n0.676078 0.371605 0.860179 Si\n0.340082 0.130198 0.321123 Si\n0.640198 0.877483 0.740195 Si\n0.757643 0.240080 0.260813 Si\n0.336173 0.067631 0.749898 Si\n0.751009 0.612453 0.240648 Si\n0.368038 0.621143 0.837332 Si\n0.905121 0.961378 0.193653 Si\n0.104409 0.095206 0.585991 Si\n0.043743 0.821603 0.822917 Si\n0.031281 0.925537 0.012312 Si\n0.316513 0.496262 0.286663 Si\n0.989123 0.340177 0.717462 Si\n0.385771 0.238147 0.115601 Si\n0.095098 0.600430 0.979260 Si\n0.586168 0.747266 0.554880 Si\n0.710851 0.480294 0.436387 Si\n",
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"elements": [
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"density": 2.553831557514612,
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"volume": 486.74364433681524,
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"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
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"energy": -107.15031253,
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{
"id": "mp-1211348",
"created_at": "2022-09-04T14:46:35.165496Z",
"structure_string": "La2 Co16 Si10\n1.0\n-3.896046 3.896046 5.763495\n3.896046 -3.896046 5.763495\n3.896046 3.896046 -5.763495\nLa Co Si\n2 16 10\ndirect\n0.250000 0.250000 0.000000 La\n0.750000 0.750000 0.000000 La\n0.295716 0.795716 0.733408 Co\n0.704284 0.204284 0.266592 Co\n0.062308 0.562308 0.266592 Co\n0.795716 0.062308 0.500000 Co\n0.437692 0.704284 0.500000 Co\n0.937692 0.437692 0.733408 Co\n0.204284 0.937692 0.500000 Co\n0.562308 0.295716 0.500000 Co\n0.211376 0.057342 0.268717 Co\n0.788624 0.942658 0.731283 Co\n0.057342 0.788624 0.845966 Co\n0.711376 0.442658 0.154034 Co\n0.942658 0.211376 0.154034 Co\n0.288624 0.557342 0.845966 Co\n0.557342 0.711376 0.268717 Co\n0.442658 0.288624 0.731283 Co\n0.807298 0.307298 0.865231 Si\n0.192702 0.692702 0.134769 Si\n0.442066 0.942066 0.134769 Si\n0.307298 0.442066 0.500000 Si\n0.057934 0.192702 0.500000 Si\n0.557934 0.057934 0.865231 Si\n0.692702 0.557934 0.500000 Si\n0.942066 0.807298 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n",
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"elements": [
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"volume": 349.94038382062155,
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"updated_at": "2021-11-28T01:37:39.130000Z",
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{
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