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{
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{
"id": "mp-1646718",
"created_at": "2022-09-04T14:45:54.682675Z",
"structure_string": "Li16 Co10 O20\n1.0\n-5.357013 -0.107282 0.040601\n2.537132 5.723350 -2.234002\n-1.804499 -7.207076 -13.961696\nLi Co O\n16 10 20\ndirect\n0.870733 0.343662 0.034788 Li\n0.366436 0.340373 0.530189 Li\n0.433474 0.059590 0.069913 Li\n0.929209 0.056336 0.565208 Li\n0.490701 0.161762 0.221477 Li\n0.988273 0.159535 0.720002 Li\n0.309321 0.238269 0.378575 Li\n0.811633 0.240367 0.879945 Li\n0.127198 0.707357 0.134962 Li\n0.638269 0.711131 0.633693 Li\n0.672801 0.692637 0.465071 Li\n0.161884 0.688783 0.966313 Li\n0.041895 0.879080 0.275032 Li\n0.538480 0.876760 0.774294 Li\n0.758092 0.520915 0.325013 Li\n0.261502 0.523418 0.825649 Li\n0.900028 0.700079 0.799982 Co\n0.399973 0.699989 0.300008 Co\n0.802047 0.899298 0.098564 Co\n0.303784 0.898855 0.599554 Co\n0.496294 0.501137 0.000394 Co\n0.997919 0.500613 0.501461 Co\n0.086497 0.296180 0.202630 Co\n0.586862 0.299362 0.702686 Co\n0.713484 0.103838 0.397396 Co\n0.213036 0.100588 0.897316 Co\n0.774317 0.183045 0.131202 O\n0.270765 0.169161 0.630681 O\n0.025763 0.216994 0.468808 O\n0.529108 0.230610 0.969404 O\n0.837012 0.625749 0.043767 O\n0.364600 0.650874 0.552984 O\n0.435333 0.748961 0.047091 O\n0.963067 0.774246 0.556154 O\n0.394881 0.414909 0.279424 O\n0.895685 0.414724 0.780776 O\n0.405154 0.985103 0.320598 O\n0.904438 0.985422 0.819099 O\n0.139093 0.013211 0.162820 O\n0.621620 0.010907 0.662235 O\n0.660875 0.386756 0.437219 O\n0.178675 0.389296 0.937569 O\n0.079448 0.592780 0.244294 O\n0.579506 0.592691 0.744514 O\n0.720535 0.807249 0.355731 O\n0.220299 0.807397 0.855518 O\n",
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"elements": [
"Li",
"Co",
"O"
],
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"density": 3.3238539584140976,
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"volume": 509.76190554488767,
"volume_molar": 6.673604237558996,
"formula_full": "Li16 Co10 O20",
"formula_reduced": "Li8(CoO2)5",
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"energy": -279.16710239,
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"updated_at": "2021-11-28T01:37:14.724000Z",
"spacegroup": 2
},
{
"id": "mp-768787",
"created_at": "2022-09-04T14:47:15.014568Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.446651 0.000000 0.000000\n0.000000 9.553073 0.000000\n0.000000 4.733181 8.997154\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.089681 0.078199 Li\n0.018772 0.261279 0.736233 Li\n0.481228 0.261279 0.736233 Li\n0.480345 0.255248 0.254135 Li\n0.019655 0.255248 0.254135 Li\n0.980345 0.744752 0.745865 Li\n0.519655 0.744752 0.745865 Li\n0.981228 0.738721 0.263767 Li\n0.518772 0.738721 0.263767 Li\n0.750000 0.910319 0.921801 Li\n0.750000 0.335843 0.938190 Mn\n0.750000 0.340448 0.438287 Mn\n0.250000 0.659552 0.561713 Mn\n0.250000 0.664157 0.061810 Mn\n0.250000 0.414987 0.934433 P\n0.250000 0.419722 0.426300 P\n0.750000 0.580278 0.573700 P\n0.750000 0.585013 0.065567 P\n0.750000 0.045881 0.630710 C\n0.750000 0.033642 0.126430 C\n0.250000 0.966358 0.873570 C\n0.250000 0.954119 0.369290 C\n0.750000 0.072267 0.985472 O\n0.750000 0.097770 0.488571 O\n0.250000 0.109745 0.772654 O\n0.750000 0.150132 0.680267 O\n0.250000 0.103456 0.274732 O\n0.750000 0.152386 0.159108 O\n0.063943 0.312207 0.931188 O\n0.436057 0.312207 0.931188 O\n0.059033 0.325398 0.420947 O\n0.440967 0.325398 0.420947 O\n0.750000 0.410504 0.706809 O\n0.250000 0.436505 0.572885 O\n0.750000 0.416549 0.197846 O\n0.250000 0.427721 0.081820 O\n0.750000 0.572279 0.918180 O\n0.250000 0.583451 0.802154 O\n0.750000 0.563495 0.427115 O\n0.250000 0.589496 0.293191 O\n0.940967 0.674602 0.579053 O\n0.559033 0.674602 0.579053 O\n0.563943 0.687793 0.068812 O\n0.936057 0.687793 0.068812 O\n0.250000 0.847614 0.840892 O\n0.750000 0.896544 0.725268 O\n0.250000 0.849868 0.319733 O\n0.750000 0.890255 0.227346 O\n0.250000 0.902230 0.511429 O\n0.250000 0.927733 0.014528 O\n",
"nsites": 50,
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"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.724396619089511,
"density_atomic": 0.09023761206105402,
"volume": 554.0926766343331,
"volume_molar": 6.673648185554234,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
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"energy": -371.42393232,
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"updated_at": "2021-11-28T01:38:05.076000Z",
"spacegroup": 11
},
{
"id": "mp-722188",
"created_at": "2022-09-04T14:47:23.264677Z",
"structure_string": "Na2 Ca8 Si16 H32 O56 F2\n1.0\n8.952939 0.000000 0.000000\n0.000000 8.969073 0.000000\n0.000000 0.000000 16.009386\nNa Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.614629 0.254189 0.500000 Ca\n0.385371 0.745811 0.500000 Ca\n0.114629 0.245811 0.000000 Ca\n0.885371 0.754189 0.000000 Ca\n0.248289 0.382207 0.500000 Ca\n0.751711 0.617793 0.500000 Ca\n0.748289 0.117793 0.000000 Ca\n0.251711 0.882207 0.000000 Ca\n0.730925 0.416476 0.688717 Si\n0.269075 0.583524 0.688717 Si\n0.230925 0.083524 0.811283 Si\n0.769075 0.916476 0.811283 Si\n0.269075 0.583524 0.311283 Si\n0.730925 0.416476 0.311283 Si\n0.769075 0.916476 0.188717 Si\n0.230925 0.083524 0.188717 Si\n0.915627 0.229116 0.811405 Si\n0.084373 0.770884 0.811405 Si\n0.415627 0.270884 0.688595 Si\n0.584373 0.729116 0.688595 Si\n0.084373 0.770884 0.188595 Si\n0.915627 0.229116 0.188595 Si\n0.584373 0.729116 0.311405 Si\n0.415627 0.270884 0.311405 Si\n0.944881 0.313168 0.587827 H\n0.055119 0.686832 0.587827 H\n0.444881 0.186832 0.912173 H\n0.555119 0.813168 0.912173 H\n0.055119 0.686832 0.412173 H\n0.944881 0.313168 0.412173 H\n0.555119 0.813168 0.087827 H\n0.444881 0.186832 0.087827 H\n0.674513 0.946579 0.586672 H\n0.325487 0.053421 0.586672 H\n0.174513 0.553421 0.913328 H\n0.825487 0.446579 0.913328 H\n0.325487 0.053421 0.413328 H\n0.674513 0.946579 0.413328 H\n0.825487 0.446579 0.086672 H\n0.174513 0.553421 0.086672 H\n0.729626 0.072079 0.646958 H\n0.270374 0.927921 0.646958 H\n0.229626 0.427921 0.853042 H\n0.770374 0.572079 0.853042 H\n0.270374 0.927921 0.353042 H\n0.729626 0.072079 0.353042 H\n0.770374 0.572079 0.146958 H\n0.229626 0.427921 0.146958 H\n0.069179 0.247629 0.646092 H\n0.930821 0.752371 0.646092 H\n0.569179 0.252371 0.853908 H\n0.430821 0.747629 0.853908 H\n0.930821 0.752371 0.353908 H\n0.069179 0.247629 0.353908 H\n0.430821 0.747629 0.146092 H\n0.569179 0.252371 0.146092 H\n0.868443 0.367689 0.750321 O\n0.131557 0.632311 0.750321 O\n0.368443 0.132311 0.749679 O\n0.631557 0.867689 0.749679 O\n0.131557 0.632311 0.249679 O\n0.868443 0.367689 0.249679 O\n0.631557 0.867689 0.250321 O\n0.368443 0.132311 0.250321 O\n0.588465 0.309930 0.715570 O\n0.411535 0.690070 0.715570 O\n0.088465 0.190070 0.784430 O\n0.911535 0.809930 0.784430 O\n0.411535 0.690070 0.284430 O\n0.588465 0.309930 0.284430 O\n0.911535 0.809930 0.215570 O\n0.088465 0.190070 0.215570 O\n0.809208 0.087919 0.783054 O\n0.190792 0.912081 0.783054 O\n0.309208 0.412081 0.716946 O\n0.690792 0.587919 0.716946 O\n0.190792 0.912081 0.216946 O\n0.809208 0.087919 0.216946 O\n0.690792 0.587919 0.283054 O\n0.309208 0.412081 0.283054 O\n0.773084 0.401892 0.591205 O\n0.226916 0.598108 0.591205 O\n0.273084 0.098108 0.908795 O\n0.726916 0.901892 0.908795 O\n0.226916 0.598108 0.408795 O\n0.773084 0.401892 0.408795 O\n0.726916 0.901892 0.091205 O\n0.273084 0.098108 0.091205 O\n0.898886 0.269066 0.909029 O\n0.101114 0.730934 0.909029 O\n0.398886 0.230934 0.590971 O\n0.601114 0.769066 0.590971 O\n0.101114 0.730934 0.090971 O\n0.898886 0.269066 0.090971 O\n0.601114 0.769066 0.409029 O\n0.398886 0.230934 0.409029 O\n0.721577 0.048718 0.587418 O\n0.278423 0.951282 0.587418 O\n0.221577 0.451282 0.912582 O\n0.778423 0.548718 0.912582 O\n0.278423 0.951282 0.412582 O\n0.721577 0.048718 0.412582 O\n0.778423 0.548718 0.087418 O\n0.221577 0.451282 0.087418 O\n0.044130 0.260043 0.586960 O\n0.955870 0.739957 0.586960 O\n0.544130 0.239957 0.913040 O\n0.455870 0.760043 0.913040 O\n0.955870 0.739957 0.413040 O\n0.044130 0.260043 0.413040 O\n0.455870 0.760043 0.086960 O\n0.544130 0.239957 0.086960 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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"elements": [
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"Si",
"H",
"O",
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],
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"density": 2.3020510665303675,
"density_atomic": 0.09023398322996981,
"volume": 1285.5467069913457,
"volume_molar": 6.6739165716003095,
"formula_full": "Na2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "NaCa4Si8H16O28F",
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"energy": -783.1293730699999,
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"updated_at": "2021-11-28T01:38:04.519000Z",
"spacegroup": 58
},
{
"id": "mp-772418",
"created_at": "2022-09-04T14:47:09.806807Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.682271 0.000000 0.000000\n0.000000 8.633841 0.000000\n0.000000 0.417738 9.988660\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.998089 0.248053 0.876322 Na\n0.498089 0.751947 0.123678 Na\n0.255243 0.084285 0.619396 Li\n0.250395 0.090719 0.124094 Li\n0.029531 0.265548 0.367521 Li\n0.467932 0.266670 0.365656 Li\n0.475224 0.269676 0.864926 Li\n0.529531 0.734452 0.632479 Li\n0.967932 0.733330 0.634344 Li\n0.975224 0.730324 0.135074 Li\n0.755243 0.915715 0.380604 Li\n0.750395 0.909281 0.875906 Li\n0.746198 0.350772 0.632762 Mn\n0.747790 0.353906 0.142797 Mn\n0.246198 0.649228 0.367238 Mn\n0.247790 0.646094 0.857203 Mn\n0.249968 0.406240 0.602120 P\n0.248956 0.408369 0.108940 P\n0.749968 0.593760 0.397880 P\n0.748956 0.591631 0.891060 P\n0.749935 0.037850 0.613696 C\n0.758658 0.043015 0.111904 C\n0.249935 0.962150 0.386304 C\n0.258658 0.956985 0.888096 C\n0.248509 0.108180 0.415321 O\n0.281526 0.098977 0.923050 O\n0.755849 0.079132 0.736644 O\n0.751897 0.078507 0.236929 O\n0.745126 0.141607 0.515545 O\n0.741278 0.151874 0.018541 O\n0.062276 0.313734 0.648502 O\n0.429570 0.307423 0.656015 O\n0.067073 0.303228 0.150566 O\n0.432446 0.318100 0.168010 O\n0.254845 0.416874 0.445204 O\n0.755174 0.424013 0.350255 O\n0.267285 0.421987 0.953008 O\n0.729226 0.425582 0.839644 O\n0.255174 0.575987 0.649745 O\n0.754845 0.583126 0.554796 O\n0.229226 0.574418 0.160356 O\n0.767285 0.578013 0.046992 O\n0.562276 0.686266 0.351498 O\n0.929570 0.692577 0.343985 O\n0.567073 0.696772 0.849434 O\n0.932446 0.681900 0.831990 O\n0.245126 0.858393 0.484455 O\n0.241278 0.848126 0.981459 O\n0.255849 0.920868 0.263356 O\n0.251897 0.921493 0.763071 O\n0.748509 0.891820 0.584679 O\n0.781526 0.901023 0.076950 O\n",
"nsites": 52,
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"elements": [
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],
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"volume": 576.2824071642348,
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"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.42231655,
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"updated_at": "2021-11-28T01:37:54.152000Z",
"spacegroup": 4
},
{
"id": "mp-1247635",
"created_at": "2022-09-04T14:41:47.339636Z",
"structure_string": "Ca8 Ti1 Mn7 O24\n1.0\n7.624854 0.000000 0.000000\n0.000000 7.624854 0.000000\n0.000000 0.000000 7.624854\nCa Ti Mn O\n8 1 7 24\ndirect\n0.250990 0.250990 0.250990 Ca\n0.250990 0.250990 0.749010 Ca\n0.250990 0.749010 0.250990 Ca\n0.250990 0.749010 0.749010 Ca\n0.749010 0.250990 0.250990 Ca\n0.749010 0.250990 0.749010 Ca\n0.749010 0.749010 0.250990 Ca\n0.749010 0.749010 0.749010 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.253284 O\n0.000000 0.000000 0.746716 O\n0.000000 0.500000 0.249950 O\n0.000000 0.500000 0.750050 O\n0.500000 0.000000 0.249950 O\n0.500000 0.000000 0.750050 O\n0.500000 0.500000 0.250044 O\n0.500000 0.500000 0.749956 O\n0.253284 0.000000 0.000000 O\n0.249950 0.000000 0.500000 O\n0.249950 0.500000 0.000000 O\n0.250044 0.500000 0.500000 O\n0.746716 0.000000 0.000000 O\n0.750050 0.000000 0.500000 O\n0.750050 0.500000 0.000000 O\n0.749956 0.500000 0.500000 O\n0.000000 0.253284 0.000000 O\n0.000000 0.249950 0.500000 O\n0.000000 0.746716 0.000000 O\n0.000000 0.750050 0.500000 O\n0.500000 0.249950 0.000000 O\n0.500000 0.250044 0.500000 O\n0.500000 0.750050 0.000000 O\n0.500000 0.749956 0.500000 O\n",
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],
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"formula_full": "Ca8 Ti1 Mn7 O24",
"formula_reduced": "Ca8TiMn7O24",
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"energy": -309.21907317,
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"updated_at": "2021-11-28T01:35:26.042000Z",
"spacegroup": 221
},
{
"id": "mp-1222120",
"created_at": "2022-09-04T14:41:24.730412Z",
"structure_string": "Mn4 Fe8 Si3 Ge1\n1.0\n13.032544 -1.985698 0.000000\n13.032544 1.985698 0.000000\n12.729994 0.000000 3.425996\nMn Fe Si Ge\n4 8 3 1\ndirect\n0.625344 0.625344 0.625344 Mn\n0.374656 0.374656 0.374656 Mn\n0.875252 0.875252 0.875252 Mn\n0.124748 0.124748 0.124748 Mn\n0.937559 0.937559 0.937559 Fe\n0.687386 0.687386 0.687386 Fe\n0.188780 0.188780 0.188780 Fe\n0.435891 0.435891 0.435891 Fe\n0.564109 0.564109 0.564109 Fe\n0.312614 0.312614 0.312614 Fe\n0.811220 0.811220 0.811220 Fe\n0.062441 0.062441 0.062441 Fe\n0.749705 0.749705 0.749705 Si\n0.000000 0.000000 0.000000 Si\n0.250295 0.250295 0.250295 Si\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 16,
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"elements": [
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"Si",
"Ge"
],
"chemical_system": "Fe-Ge-Mn-Si",
"density": 7.710903939248331,
"density_atomic": 0.09023203189947288,
"volume": 177.32062177016618,
"volume_molar": 6.674060899691633,
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