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{
"id": "mp-624689",
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{
"id": "mp-1028169",
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"structure_string": "Ca1 Mg14 C1\n1.0\n6.480896 0.234868 0.000000\n-3.037047 5.260319 0.000000\n0.000000 0.000000 10.410190\nCa Mg C\n1 14 1\ndirect\n0.104287 0.302143 0.125000 Ca\n0.156861 0.328430 0.625000 Mg\n0.138727 0.819363 0.625000 Mg\n0.568296 0.260680 0.125000 Mg\n0.657507 0.332520 0.625000 Mg\n0.568296 0.807615 0.125000 Mg\n0.657507 0.824986 0.625000 Mg\n0.345938 0.175748 0.384633 Mg\n0.345938 0.175748 0.865367 Mg\n0.345938 0.670191 0.384633 Mg\n0.345938 0.670191 0.865367 Mg\n0.828862 0.164431 0.384718 Mg\n0.828862 0.164431 0.865282 Mg\n0.930953 0.715477 0.276137 Mg\n0.930953 0.715477 0.973863 Mg\n0.245138 0.872568 0.125000 C\n",
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"elements": [
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"Mg",
"C"
],
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"volume": 362.3254711979031,
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"formula_full": "Ca1 Mg14 C1",
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"updated_at": "2021-11-28T01:39:38.014000Z",
"spacegroup": 38
},
{
"id": "mp-1183611",
"created_at": "2022-09-04T14:48:21.112666Z",
"structure_string": "Ca2 Yb6\n1.0\n3.931562 -6.809665 0.000000\n3.931562 6.809665 0.000000\n0.000000 0.000000 6.199994\nCa Yb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.166491 0.332982 0.250000 Yb\n0.667018 0.833509 0.250000 Yb\n0.166491 0.833509 0.250000 Yb\n0.833509 0.667018 0.750000 Yb\n0.332982 0.166491 0.750000 Yb\n0.833509 0.166491 0.750000 Yb\n",
"nsites": 8,
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"elements": [
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"volume": 331.9801685480102,
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"formula_full": "Ca2 Yb6",
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"formula_anonymous": "AB3",
"energy": -12.93272373,
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"spacegroup": 194
},
{
"id": "mp-569564",
"created_at": "2022-09-04T14:48:21.122503Z",
"structure_string": "Th4 Al4 C6\n1.0\n3.513388 0.000000 0.000000\n0.000000 5.432620 0.000000\n0.000000 0.000000 11.590142\nTh Al C\n4 4 6\ndirect\n0.500000 0.821177 0.148873 Th\n0.000000 0.321177 0.351127 Th\n0.000000 0.678823 0.648873 Th\n0.500000 0.178823 0.851127 Th\n0.500000 0.813509 0.413734 Al\n0.000000 0.313509 0.086266 Al\n0.500000 0.186491 0.586266 Al\n0.000000 0.686491 0.913734 Al\n0.000000 0.171866 0.689212 C\n0.500000 0.671866 0.810788 C\n0.000000 0.828134 0.310788 C\n0.000000 0.000000 0.000000 C\n0.500000 0.328134 0.189212 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 14,
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"elements": [
"Th",
"Al",
"C"
],
"chemical_system": "Al-C-Th",
"density": 8.318031243168864,
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"volume": 221.21990355300255,
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"formula_full": "Th4 Al4 C6",
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"energy": -104.76379934,
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"updated_at": "2021-11-28T01:39:25.394000Z",
"spacegroup": 58
},
{
"id": "mp-1211399",
"created_at": "2022-09-04T14:48:21.135579Z",
"structure_string": "K2 P2 H8 O8\n1.0\n-4.992161 4.992161 3.501049\n4.992161 -4.992161 3.501049\n4.992161 4.992161 -3.501049\nK P H O\n2 2 8 8\ndirect\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.221845 0.028462 0.512999 H\n0.515463 0.708846 0.487001 H\n0.291154 0.778155 0.806617 H\n0.734537 0.721538 0.693383 H\n0.971538 0.484537 0.193383 H\n0.028155 0.041154 0.306617 H\n0.278462 0.971845 0.012999 H\n0.958846 0.265463 0.987001 H\n0.330703 0.038953 0.611259 O\n0.427695 0.719444 0.388741 O\n0.280556 0.669297 0.708251 O\n0.822305 0.711047 0.791749 O\n0.961047 0.572305 0.291749 O\n0.919297 0.030556 0.208251 O\n0.288953 0.080703 0.111259 O\n0.969444 0.177695 0.888741 O\n",
"nsites": 20,
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"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 1.3141407934694331,
"density_atomic": 0.05730528132770351,
"volume": 349.00797163229794,
"volume_molar": 10.508875657658928,
"formula_full": "K2 P2 H8 O8",
"formula_reduced": "KP(HO)4",
"formula_anonymous": "ABC4D4",
"energy": -103.15025776,
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"updated_at": "2021-11-28T01:38:55.938000Z",
"spacegroup": 122
},
{
"id": "mp-774813",
"created_at": "2022-09-04T14:48:20.531936Z",
"structure_string": "Rb2 Co1 B12 H20 O30\n1.0\n7.576973 0.000000 0.000000\n-0.296157 7.911900 0.000000\n-0.682915 -3.360946 10.594046\nRb Co B H O\n2 1 12 20 30\ndirect\n0.232932 0.364016 0.405126 Rb\n0.767068 0.635984 0.594874 Rb\n0.500000 0.000000 0.000000 Co\n0.045644 0.247349 0.953075 B\n0.173294 0.992068 0.797741 B\n0.150118 0.863830 0.564001 B\n0.342384 0.302305 0.884155 B\n0.383844 0.112777 0.651350 B\n0.396827 0.437957 0.712841 B\n0.603173 0.562043 0.287159 B\n0.616156 0.887223 0.348650 B\n0.657616 0.697695 0.115845 B\n0.849882 0.136170 0.435999 B\n0.826706 0.007932 0.202259 B\n0.954356 0.752651 0.046925 B\n0.114647 0.570582 0.949294 H\n0.109599 0.711580 0.379092 H\n0.209604 0.814778 0.897201 H\n0.229186 0.555470 0.165269 H\n0.196858 0.017896 0.124700 H\n0.284253 0.750915 0.248309 H\n0.367588 0.698101 0.743630 H\n0.366651 0.017518 0.215545 H\n0.373133 0.957690 0.407994 H\n0.490281 0.647401 0.956276 H\n0.509719 0.352599 0.043724 H\n0.626867 0.042310 0.592006 H\n0.633349 0.982482 0.784455 H\n0.632412 0.301899 0.256370 H\n0.715747 0.249085 0.751691 H\n0.803142 0.982104 0.875300 H\n0.770814 0.444530 0.834731 H\n0.790396 0.185222 0.102799 H\n0.890401 0.288420 0.620908 H\n0.885353 0.429418 0.050706 H\n0.040720 0.072416 0.884196 O\n0.086687 0.697231 0.965876 O\n0.085632 0.882746 0.679329 O\n0.069457 0.727860 0.464749 O\n0.180799 0.366214 0.948201 O\n0.293141 0.137219 0.773821 O\n0.288024 0.883335 0.856383 O\n0.189081 0.655097 0.231908 O\n0.286056 0.973869 0.548254 O\n0.384068 0.278993 0.619507 O\n0.321318 0.065693 0.146003 O\n0.396297 0.589584 0.675923 O\n0.469631 0.250155 0.969296 O\n0.587229 0.553892 0.161044 O\n0.432729 0.935674 0.327420 O\n0.567271 0.064326 0.672580 O\n0.412771 0.446108 0.838956 O\n0.530369 0.749845 0.030704 O\n0.603703 0.410416 0.324077 O\n0.678682 0.934307 0.853997 O\n0.615932 0.721007 0.380493 O\n0.713944 0.026131 0.451746 O\n0.810919 0.344903 0.768092 O\n0.711976 0.116665 0.143617 O\n0.706859 0.862781 0.226179 O\n0.819201 0.633786 0.051799 O\n0.930543 0.272140 0.535251 O\n0.914368 0.117254 0.320671 O\n0.913313 0.302769 0.034124 O\n0.959280 0.927584 0.115804 O\n",
"nsites": 65,
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"elements": [
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"B",
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],
"chemical_system": "B-Co-H-O-Rb",
"density": 2.247908620143545,
"density_atomic": 0.10234696606740289,
"volume": 635.094546497771,
"volume_molar": 5.884044238335295,
"formula_full": "Rb2 Co1 B12 H20 O30",
"formula_reduced": "Rb2CoB12(H2O3)10",
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"energy": -440.17405794,
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"updated_at": "2021-11-28T01:38:53.186000Z",
"spacegroup": 2
},
{
"id": "mp-1247684",
"created_at": "2022-09-04T14:48:20.926464Z",
"structure_string": "Ca32 Mn28 Cr4 O80\n1.0\n10.971480 -0.039200 -0.182301\n-0.049862 15.365215 0.016990\n-0.177816 0.017731 11.148563\nCa Mn Cr O\n32 28 4 80\ndirect\n0.000327 0.107180 0.513814 Ca\n0.999293 0.113042 0.009872 Ca\n0.007237 0.612391 0.507935 Ca\n0.003628 0.611312 0.009742 Ca\n0.543402 0.128876 0.481492 Ca\n0.546454 0.128062 0.984444 Ca\n0.542150 0.629014 0.480561 Ca\n0.542814 0.628878 0.980322 Ca\n0.517033 0.373710 0.992187 Ca\n0.515072 0.373011 0.489219 Ca\n0.519859 0.873794 0.986736 Ca\n0.519001 0.875603 0.487094 Ca\n0.960340 0.384950 0.006086 Ca\n0.959622 0.386353 0.508884 Ca\n0.958032 0.880931 0.008359 Ca\n0.959771 0.882191 0.503934 Ca\n0.232466 0.396302 0.270935 Ca\n0.234790 0.395605 0.767249 Ca\n0.233517 0.892579 0.270872 Ca\n0.234602 0.893728 0.771057 Ca\n0.749665 0.376794 0.254673 Ca\n0.751427 0.373893 0.756692 Ca\n0.753182 0.873654 0.256391 Ca\n0.752224 0.873686 0.755470 Ca\n0.225807 0.120261 0.245082 Ca\n0.222874 0.118235 0.740819 Ca\n0.226409 0.619713 0.245818 Ca\n0.226305 0.620334 0.748094 Ca\n0.780261 0.117454 0.254021 Ca\n0.780739 0.122128 0.753833 Ca\n0.781890 0.624788 0.252324 Ca\n0.782441 0.623691 0.754585 Ca\n0.995060 0.995231 0.758490 Mn\n0.993098 0.496726 0.257703 Mn\n0.994356 0.496737 0.755958 Mn\n0.502373 0.991195 0.234119 Mn\n0.504718 0.991151 0.735327 Mn\n0.504679 0.492218 0.236629 Mn\n0.504827 0.491343 0.735273 Mn\n0.243416 0.000921 0.518448 Mn\n0.244238 0.500115 0.021922 Mn\n0.246463 0.502505 0.521279 Mn\n0.745836 0.001890 0.998738 Mn\n0.745858 0.002359 0.499384 Mn\n0.743750 0.502360 0.998032 Mn\n0.743715 0.502930 0.498026 Mn\n0.270126 0.245082 0.455720 Mn\n0.274736 0.745043 0.960990 Mn\n0.275716 0.744309 0.460174 Mn\n0.757499 0.248267 0.004036 Mn\n0.756283 0.248876 0.503190 Mn\n0.756613 0.746709 0.001925 Mn\n0.756670 0.746798 0.502953 Mn\n0.995795 0.254137 0.763309 Mn\n0.996613 0.753121 0.262206 Mn\n0.996449 0.753379 0.761198 Mn\n0.512515 0.247092 0.249689 Mn\n0.504061 0.248091 0.754217 Mn\n0.510995 0.747065 0.247974 Mn\n0.510649 0.746979 0.747427 Mn\n0.996699 0.997833 0.255948 Cr\n0.239273 0.999186 0.021692 Cr\n0.269526 0.240882 0.952926 Cr\n0.992850 0.253038 0.270781 Cr\n0.591813 0.255748 0.093538 O\n0.572491 0.253891 0.596242 O\n0.586956 0.754880 0.090912 O\n0.585725 0.755874 0.591337 O\n0.397569 0.182685 0.349325 O\n0.391929 0.180530 0.861185 O\n0.399664 0.680666 0.348190 O\n0.400166 0.682943 0.848812 O\n0.925210 0.231821 0.412350 O\n0.908040 0.235790 0.919755 O\n0.906690 0.733130 0.419107 O\n0.908102 0.733082 0.919010 O\n0.160726 0.256258 0.293679 O\n0.171019 0.254301 0.809482 O\n0.164969 0.752447 0.309939 O\n0.164469 0.754172 0.809111 O\n0.663400 0.227098 0.353690 O\n0.657117 0.228000 0.854633 O\n0.659027 0.727564 0.354950 O\n0.659262 0.727450 0.853050 O\n0.868857 0.276171 0.153308 O\n0.860274 0.275009 0.648633 O\n0.855391 0.771723 0.150948 O\n0.856286 0.773060 0.650820 O\n0.346855 0.505419 0.168702 O\n0.347788 0.508434 0.669362 O\n0.345567 0.010403 0.167721 O\n0.347250 0.009725 0.664644 O\n0.847027 0.482034 0.140241 O\n0.846201 0.481171 0.640683 O\n0.849068 0.979844 0.144109 O\n0.854635 0.982244 0.648351 O\n0.150718 0.010679 0.367984 O\n0.150636 0.012598 0.866945 O\n0.154347 0.512947 0.374557 O\n0.155551 0.509024 0.873416 O\n0.627346 0.024010 0.345587 O\n0.631470 0.024295 0.850163 O\n0.632147 0.526435 0.346063 O\n0.631216 0.525279 0.845197 O\n0.885929 0.015637 0.395339 O\n0.887011 0.016687 0.895337 O\n0.885362 0.519597 0.394891 O\n0.887061 0.516790 0.893199 O\n0.097409 0.471472 0.124552 O\n0.098608 0.473073 0.623815 O\n0.101540 0.970566 0.114882 O\n0.097662 0.973292 0.623327 O\n0.590456 0.495886 0.085840 O\n0.589547 0.495228 0.585000 O\n0.592994 0.995647 0.086452 O\n0.595403 0.995633 0.588161 O\n0.993041 0.377688 0.306929 O\n0.997229 0.375449 0.799683 O\n0.996766 0.874124 0.298640 O\n0.994608 0.875872 0.801575 O\n0.479694 0.373388 0.283217 O\n0.469386 0.375096 0.789488 O\n0.474559 0.872874 0.282129 O\n0.474967 0.871845 0.780391 O\n-0.000021 0.127917 0.219477 O\n0.000219 0.128544 0.723429 O\n0.000775 0.627180 0.219976 O\n0.001295 0.627776 0.719673 O\n0.219638 0.138366 0.036086 O\n0.216840 0.133410 0.534838 O\n0.223689 0.631917 0.038534 O\n0.224476 0.633234 0.541555 O\n0.755049 0.125910 0.041501 O\n0.754452 0.125747 0.541668 O\n0.750462 0.624424 0.040489 O\n0.748816 0.625058 0.543862 O\n0.296862 0.376585 0.487141 O\n0.292876 0.363564 0.994368 O\n0.298863 0.878569 0.485016 O\n0.300910 0.878746 0.985300 O\n0.740096 0.377558 0.463831 O\n0.740422 0.376534 0.966084 O\n0.742533 0.874462 0.466529 O\n0.742409 0.873578 0.965263 O\n",
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"elements": [
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"O"
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"chemical_system": "Ca-Cr-Mn-O",
"density": 3.8079673493078463,
"density_atomic": 0.07664089888524399,
"volume": 1878.8923681024958,
"volume_molar": 7.857607162224282,
"formula_full": "Ca32 Mn28 Cr4 O80",
"formula_reduced": "Ca8Mn7CrO20",
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"energy": -1121.01979586,
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"spacegroup": 1
},
{
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{
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