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{
"id": "mp-36582",
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{
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"formula_full": "Sr3 Sc2 Cu2 S2 O5",
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{
"id": "mp-1198234",
"created_at": "2022-09-04T14:47:12.429255Z",
"structure_string": "Li6 V2 H32 O24\n1.0\n6.543788 0.000000 0.000000\n0.000000 7.352328 0.000000\n0.000000 4.863334 12.118882\nLi V H O\n6 2 32 24\ndirect\n0.143738 0.749666 0.444004 Li\n0.856262 0.749666 0.944004 Li\n0.651552 0.613785 0.143470 Li\n0.348448 0.613785 0.643470 Li\n0.546548 0.264914 0.388258 Li\n0.453452 0.264914 0.888258 Li\n0.046063 0.084130 0.206178 V\n0.953937 0.084130 0.706178 V\n0.099384 0.673348 0.288126 H\n0.900616 0.673348 0.788126 H\n0.140108 0.456829 0.381912 H\n0.859892 0.456829 0.881912 H\n0.037072 0.515187 0.121792 H\n0.962928 0.515187 0.621792 H\n0.028881 0.732646 0.125441 H\n0.971119 0.732646 0.625441 H\n0.529495 0.830003 0.467599 H\n0.470505 0.830003 0.967599 H\n0.517361 0.620431 0.460546 H\n0.482639 0.620431 0.960546 H\n0.416112 0.834083 0.201119 H\n0.583888 0.834083 0.701119 H\n0.643477 0.915240 0.196031 H\n0.356523 0.915240 0.696031 H\n0.410276 0.326741 0.198455 H\n0.589724 0.326741 0.698455 H\n0.643285 0.254580 0.201311 H\n0.356715 0.254580 0.701311 H\n0.201186 0.515364 0.900601 H\n0.798814 0.515364 0.400601 H\n0.268050 0.386004 0.022186 H\n0.731950 0.386004 0.522186 H\n0.175430 0.011689 0.910270 H\n0.824570 0.011689 0.410270 H\n0.250851 0.980919 0.031513 H\n0.749149 0.980919 0.531513 H\n0.235421 0.186663 0.517829 H\n0.764579 0.186663 0.017829 H\n0.178307 0.147576 0.406186 H\n0.821693 0.147576 0.906186 H\n0.204450 0.121705 0.658519 O\n0.795550 0.121705 0.158519 O\n0.180529 0.304288 0.148090 O\n0.819471 0.304288 0.648090 O\n0.154436 0.898038 0.168648 O\n0.845564 0.898038 0.668648 O\n0.048913 0.011065 0.350166 O\n0.951087 0.011065 0.850166 O\n0.061649 0.582183 0.363437 O\n0.938351 0.582183 0.863437 O\n0.048433 0.637232 0.601853 O\n0.951567 0.637232 0.101853 O\n0.436352 0.714618 0.483546 O\n0.563648 0.714618 0.983546 O\n0.561923 0.793514 0.210576 O\n0.438077 0.793514 0.710576 O\n0.551438 0.342924 0.224938 O\n0.448562 0.342924 0.724938 O\n0.322918 0.449964 0.944432 O\n0.677082 0.449964 0.444432 O\n0.301344 0.014172 0.954363 O\n0.698656 0.014172 0.454363 O\n0.258856 0.234072 0.436043 O\n0.741144 0.234072 0.936043 O\n",
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"elements": [
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],
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"volume": 583.064568649508,
"volume_molar": 5.486401413400032,
"formula_full": "Li6 V2 H32 O24",
"formula_reduced": "Li3V(H4O3)4",
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{
"id": "mp-28988",
"created_at": "2022-09-04T14:47:03.756861Z",
"structure_string": "In28 Br36\n1.0\n12.921311 0.000000 0.000000\n0.000000 12.921311 0.000000\n0.000000 0.000000 12.921311\nIn Br\n28 36\ndirect\n0.817667 0.433110 0.328493 In\n0.317667 0.066890 0.671507 In\n0.182333 0.933110 0.171507 In\n0.066890 0.671507 0.317667 In\n0.171507 0.182333 0.933110 In\n0.671507 0.317667 0.066890 In\n0.433110 0.328493 0.817667 In\n0.328493 0.817667 0.433110 In\n0.933110 0.171507 0.182333 In\n0.566890 0.828493 0.682333 In\n0.828493 0.682333 0.566890 In\n0.682333 0.566890 0.828493 In\n0.182333 0.566890 0.671507 In\n0.682333 0.933110 0.328493 In\n0.817667 0.066890 0.828493 In\n0.933110 0.328493 0.682333 In\n0.828493 0.817667 0.066890 In\n0.328493 0.682333 0.933110 In\n0.566890 0.671507 0.182333 In\n0.671507 0.182333 0.566890 In\n0.066890 0.828493 0.817667 In\n0.433110 0.171507 0.317667 In\n0.171507 0.317667 0.433110 In\n0.317667 0.433110 0.171507 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.947650 0.199943 0.454828 Br\n0.447650 0.300057 0.545172 Br\n0.052350 0.699943 0.045172 Br\n0.300057 0.545172 0.447650 Br\n0.045172 0.052350 0.699943 Br\n0.545172 0.447650 0.300057 Br\n0.199943 0.454828 0.947650 Br\n0.454828 0.947650 0.199943 Br\n0.699943 0.045172 0.052350 Br\n0.800057 0.954828 0.552350 Br\n0.954828 0.552350 0.800057 Br\n0.552350 0.800057 0.954828 Br\n0.052350 0.800057 0.545172 Br\n0.552350 0.699943 0.454828 Br\n0.947650 0.300057 0.954828 Br\n0.829040 0.670960 0.329040 Br\n0.699943 0.454828 0.552350 Br\n0.454828 0.552350 0.699943 Br\n0.800057 0.545172 0.052350 Br\n0.545172 0.052350 0.800057 Br\n0.300057 0.954828 0.947650 Br\n0.199943 0.045172 0.447650 Br\n0.045172 0.447650 0.199943 Br\n0.447650 0.199943 0.045172 Br\n0.170960 0.329040 0.670960 Br\n0.329040 0.670960 0.170960 Br\n0.670960 0.170960 0.329040 Br\n0.829040 0.829040 0.829040 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.170960 0.170960 0.170960 Br\n0.329040 0.829040 0.670960 Br\n0.670960 0.329040 0.829040 Br\n0.954828 0.947650 0.300057 Br\n",
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],
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"formula_full": "In28 Br36",
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"spacegroup": 205
},
{
"id": "mp-1097339",
"created_at": "2022-09-04T14:47:17.017798Z",
"structure_string": "Cd1 In2 Bi1\n1.0\n-5.712744 6.150606 8.683020\n5.712744 -6.150606 8.683020\n5.712744 6.150606 -8.683020\nCd In Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.257404 0.257404 In\n0.000000 0.742596 0.742596 In\n0.000000 0.500000 0.500000 Bi\n",
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{
"id": "mp-726800",
"created_at": "2022-09-04T14:47:18.526337Z",
"structure_string": "Mn4 Si4 Sn1 B2 H2 O18\n1.0\n6.280666 0.000760 3.207083\n1.896679 7.216660 0.005833\n-0.012904 0.001210 7.774642\nMn Si Sn B H O\n4 4 1 2 2 18\ndirect\n0.694323 0.711156 0.264129 Mn\n0.305693 0.288812 0.735895 Mn\n0.190094 0.722702 0.264661 Mn\n0.809831 0.277367 0.735328 Mn\n0.924995 0.674164 0.758610 Si\n0.075013 0.325831 0.241390 Si\n0.469206 0.676501 0.776474 Si\n0.530799 0.323500 0.223524 Si\n0.999998 0.000000 0.999996 Sn\n0.250583 0.876373 0.569654 B\n0.749418 0.123626 0.430345 B\n0.671422 0.954225 0.660089 H\n0.328581 0.045773 0.339911 H\n0.143016 0.043656 0.708727 O\n0.856990 0.956339 0.291274 O\n0.876937 0.779656 0.965276 O\n0.123069 0.220340 0.034725 O\n0.435133 0.750783 0.589564 O\n0.564875 0.249211 0.410437 O\n0.273645 0.804779 0.977911 O\n0.726361 0.195219 0.022085 O\n0.090751 0.770017 0.578513 O\n0.909254 0.229979 0.421486 O\n0.698629 0.730288 0.736154 O\n0.301375 0.269707 0.263841 O\n0.014137 0.451432 0.735590 O\n0.985865 0.548564 0.264410 O\n0.491092 0.457637 0.789951 O\n0.508909 0.542364 0.210049 O\n0.354371 0.913922 0.361844 O\n0.645633 0.086075 0.638155 O\n",
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"formula_full": "Mn4 Si4 Sn1 B2 H2 O18",
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{
"id": "mp-1196301",
"created_at": "2022-09-04T14:47:15.656834Z",
"structure_string": "La16 Mn8 Se16 O16\n1.0\n4.033706 0.000000 0.000000\n0.000000 16.635522 0.000000\n0.000000 0.000000 17.846066\nLa Mn Se O\n16 8 16 16\ndirect\n0.000527 0.977635 0.088739 La\n0.500527 0.022365 0.911261 La\n0.500527 0.477635 0.411261 La\n0.000527 0.522365 0.588739 La\n0.505212 0.483855 0.088781 La\n0.005212 0.516145 0.911219 La\n0.005212 0.983855 0.411219 La\n0.505212 0.016145 0.588781 La\n0.005839 0.676893 0.084164 La\n0.505839 0.323107 0.915836 La\n0.505839 0.176893 0.415836 La\n0.005839 0.823107 0.584164 La\n0.501638 0.170356 0.086414 La\n0.001638 0.829644 0.913586 La\n0.001638 0.670356 0.413586 La\n0.501638 0.329644 0.586414 La\n0.017231 0.388351 0.751012 Mn\n0.517231 0.611649 0.248988 Mn\n0.517231 0.888351 0.748988 Mn\n0.017231 0.111649 0.251012 Mn\n0.509153 0.834802 0.277420 Mn\n0.009153 0.165198 0.722580 Mn\n0.009153 0.334802 0.222580 Mn\n0.509153 0.665198 0.777420 Mn\n0.001306 0.011883 0.748979 Se\n0.501306 0.988117 0.251021 Se\n0.501306 0.511883 0.751021 Se\n0.001306 0.488117 0.248979 Se\n0.002211 0.330267 0.074670 Se\n0.502211 0.669733 0.925330 Se\n0.502211 0.830267 0.425330 Se\n0.002211 0.169733 0.574670 Se\n0.505983 0.827639 0.062744 Se\n0.005983 0.172361 0.937256 Se\n0.005983 0.327639 0.437256 Se\n0.505983 0.672361 0.562744 Se\n0.009041 0.759034 0.747987 Se\n0.509041 0.240966 0.252013 Se\n0.509041 0.259034 0.752013 Se\n0.009041 0.740966 0.247987 Se\n0.002319 0.116627 0.136664 O\n0.502319 0.883373 0.863336 O\n0.502319 0.616627 0.363336 O\n0.002319 0.383373 0.636664 O\n0.506601 0.621645 0.133728 O\n0.006601 0.378355 0.866272 O\n0.006601 0.121645 0.366272 O\n0.506601 0.878355 0.633728 O\n0.000878 0.537481 0.454308 O\n0.500878 0.462519 0.545692 O\n0.500878 0.037481 0.045692 O\n0.000878 0.962519 0.954308 O\n0.505459 0.042162 0.456803 O\n0.005459 0.957838 0.543197 O\n0.005459 0.542162 0.043197 O\n0.505459 0.457838 0.956803 O\n",
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{
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"structure_string": "Gd2 Lu6 S12\n1.0\n3.899066 0.000000 0.000000\n0.000000 10.899046 0.000000\n0.000000 3.617334 10.539409\nGd Lu S\n2 6 12\ndirect\n0.250000 0.453082 0.193680 Gd\n0.750000 0.546918 0.806320 Gd\n0.750000 0.937801 0.667220 Lu\n0.250000 0.062199 0.332780 Lu\n0.750000 0.181287 0.998444 Lu\n0.250000 0.818713 0.001556 Lu\n0.250000 0.339344 0.585639 Lu\n0.750000 0.660656 0.414361 Lu\n0.750000 0.615522 0.036459 S\n0.250000 0.384478 0.963541 S\n0.750000 0.977076 0.887675 S\n0.250000 0.022924 0.112325 S\n0.750000 0.304717 0.749215 S\n0.250000 0.695283 0.250785 S\n0.750000 0.238521 0.226433 S\n0.250000 0.761479 0.773567 S\n0.250000 0.581737 0.594504 S\n0.750000 0.418263 0.405496 S\n0.250000 0.104579 0.560431 S\n0.750000 0.895421 0.439569 S\n",
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