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{
"id": "mp-1191500",
"created_at": "2022-09-04T14:42:49.114542Z",
"structure_string": "Rb2 Mg2 Br6 O12\n1.0\n-5.634438 -3.729123 -2.162719\n-5.634438 3.729123 -2.162719\n-5.802607 0.000000 -13.192224\nRb Mg Br O\n2 2 6 12\ndirect\n0.690360 0.309640 0.750000 Rb\n0.309640 0.690360 0.250000 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.537022 0.891963 0.717771 Br\n0.108037 0.462977 0.782229 Br\n0.462977 0.108037 0.282229 Br\n0.891963 0.537022 0.217771 Br\n0.349825 0.831175 0.928555 O\n0.168825 0.650175 0.571445 O\n0.650175 0.168825 0.071445 O\n0.831175 0.349825 0.428555 O\n0.124066 0.305326 0.931158 O\n0.694674 0.875934 0.568842 O\n0.875934 0.694674 0.068842 O\n0.305326 0.124066 0.431158 O\n0.219631 0.056638 0.301092 O\n0.943362 0.780369 0.198908 O\n0.780369 0.943362 0.698908 O\n0.056638 0.219631 0.801092 O\n",
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{
"id": "mp-1227224",
"created_at": "2022-09-04T14:42:49.100978Z",
"structure_string": "Ca4 La4 Nb4 Co4 O24\n1.0\n5.567872 -0.001072 -0.008902\n-0.003143 11.489772 0.001377\n-0.032635 0.000373 7.982530\nCa La Nb Co O\n4 4 4 4 24\ndirect\n0.485442 0.277334 0.252520 Ca\n0.485542 0.777326 0.252520 Ca\n0.985322 0.472719 0.752632 Ca\n0.985398 0.972755 0.752664 Ca\n0.511841 0.223936 0.747488 La\n0.512298 0.723806 0.747385 La\n0.011898 0.026076 0.247472 La\n0.011891 0.526016 0.247515 La\n0.999813 0.252573 0.498545 Nb\n0.000343 0.752644 0.498495 Nb\n0.499753 0.497382 0.998431 Nb\n0.499747 0.997438 0.998531 Nb\n0.000609 0.749583 0.000241 Co\n0.500806 0.500416 0.500112 Co\n0.000549 0.249555 0.000194 Co\n0.501034 0.000503 0.500203 Co\n0.292942 0.153435 0.452882 O\n0.293370 0.653427 0.452673 O\n0.793458 0.096474 0.952636 O\n0.793222 0.596230 0.952548 O\n0.709103 0.350799 0.547010 O\n0.709716 0.850841 0.547091 O\n0.208412 0.399387 0.047019 O\n0.208812 0.899482 0.047214 O\n0.196965 0.394759 0.446740 O\n0.197354 0.894716 0.446714 O\n0.696085 0.354942 0.947160 O\n0.696245 0.855081 0.947001 O\n0.808442 0.107236 0.554731 O\n0.808720 0.607111 0.554467 O\n0.309011 0.143065 0.054528 O\n0.308820 0.642881 0.054347 O\n0.593362 0.482093 0.243248 O\n0.593789 0.982081 0.243106 O\n0.093378 0.268049 0.743318 O\n0.093684 0.767892 0.743327 O\n0.400514 0.015278 0.756917 O\n0.400731 0.515063 0.756721 O\n0.900682 0.234846 0.256841 O\n0.900896 0.734770 0.256812 O\n",
"nsites": 40,
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"elements": [
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"Nb",
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],
"chemical_system": "Ca-Co-La-Nb-O",
"density": 5.55155870607807,
"density_atomic": 0.07832883053619799,
"volume": 510.66765233415373,
"volume_molar": 7.688281209837541,
"formula_full": "Ca4 La4 Nb4 Co4 O24",
"formula_reduced": "CaLaNbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -337.59410778000006,
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"updated_at": "2021-11-28T01:35:52.725000Z",
"spacegroup": 7
},
{
"id": "mp-1223154",
"created_at": "2022-09-04T14:42:49.101670Z",
"structure_string": "La4 S7\n1.0\n-2.884312 2.884312 8.053597\n2.884312 -2.884312 8.053597\n2.884312 2.884312 -8.053597\nLa S\n4 7\ndirect\n0.109065 0.619966 0.000000 La\n0.619966 0.109065 0.000000 La\n0.380034 0.380034 0.489099 La\n0.890935 0.890935 0.510901 La\n0.438040 0.923063 0.000000 S\n0.923063 0.438040 0.000000 S\n0.076937 0.076937 0.514976 S\n0.561960 0.561960 0.485024 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 11,
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"elements": [
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"chemical_system": "La-S",
"density": 4.833393404253677,
"density_atomic": 0.04104481725291374,
"volume": 267.9997314208804,
"volume_molar": 14.672110056897605,
"formula_full": "La4 S7",
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"energy": -73.48597226,
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"updated_at": "2021-11-28T01:35:50.583000Z",
"spacegroup": 121
},
{
"id": "mp-799423",
"created_at": "2022-09-04T14:42:49.103664Z",
"structure_string": "Li14 Mn2 O6 F6\n1.0\n5.477357 0.000000 0.000000\n-2.218001 5.651655 0.000000\n-0.231834 -3.076443 9.656327\nLi Mn O F\n14 2 6 6\ndirect\n0.002067 0.124426 0.775123 Li\n0.488025 0.127222 0.253639 Li\n0.509342 0.444898 0.603435 Li\n0.999585 0.587093 0.880006 Li\n0.044110 0.219169 0.554682 Li\n0.520386 0.269823 0.048549 Li\n0.928465 0.292176 0.333576 Li\n0.474955 0.798714 0.944237 Li\n0.953509 0.728773 0.461260 Li\n0.981781 0.398602 0.109999 Li\n0.501873 0.605661 0.382465 Li\n0.484593 0.882647 0.722991 Li\n0.042799 0.843421 0.259353 Li\n0.563168 0.686975 0.184730 Li\n0.028057 0.897237 0.044581 Mn\n0.536728 0.065276 0.482797 Mn\n0.324862 0.881862 0.191542 O\n0.142691 0.793571 0.957482 O\n0.662169 0.863762 0.441310 O\n0.704575 0.517987 0.124661 O\n0.345278 0.189356 0.534560 O\n0.803306 0.498584 0.374770 O\n0.174098 0.456647 0.617105 F\n0.820854 0.876368 0.704147 F\n0.319480 0.531038 0.882398 F\n0.822997 0.160924 0.050941 F\n0.154614 0.127974 0.292933 F\n0.665636 0.129818 0.786730 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.3166740583977554,
"density_atomic": 0.09366975325428217,
"volume": 298.9225339794515,
"volume_molar": 6.429119914143357,
"formula_full": "Li14 Mn2 O6 F6",
"formula_reduced": "Li7Mn(OF)3",
"formula_anonymous": "AB3C3D7",
"energy": -108.92830441,
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"updated_at": "2021-11-28T01:35:52.053000Z",
"spacegroup": 1
},
{
"id": "mp-1196680",
"created_at": "2022-09-04T14:42:49.110113Z",
"structure_string": "Zn4 B12 O36\n1.0\n7.058623 0.000000 0.000000\n0.000000 8.655688 0.000000\n0.000000 0.000000 8.961442\nZn B O\n4 12 36\ndirect\n0.250000 0.962974 0.223656 Zn\n0.250000 0.462974 0.276344 Zn\n0.750000 0.037026 0.776344 Zn\n0.750000 0.537026 0.723656 Zn\n0.433078 0.252816 0.079458 B\n0.066922 0.752816 0.420542 B\n0.933078 0.747184 0.920542 B\n0.566922 0.247184 0.579458 B\n0.566922 0.747184 0.920542 B\n0.933078 0.247184 0.579458 B\n0.066922 0.252816 0.079458 B\n0.433078 0.752816 0.420542 B\n0.250000 0.298881 0.852467 B\n0.250000 0.798881 0.647533 B\n0.750000 0.701119 0.147533 B\n0.750000 0.201119 0.352467 B\n0.465375 0.387008 0.161855 O\n0.034625 0.887008 0.338145 O\n0.965375 0.612992 0.838145 O\n0.534625 0.112992 0.661855 O\n0.534625 0.612992 0.838145 O\n0.965375 0.112992 0.661855 O\n0.034625 0.387008 0.161855 O\n0.465375 0.887008 0.338145 O\n0.250000 0.164257 0.118542 O\n0.250000 0.664257 0.381458 O\n0.750000 0.835743 0.881458 O\n0.750000 0.335743 0.618542 O\n0.583005 0.126540 0.109165 O\n0.916995 0.626540 0.390835 O\n0.083005 0.873460 0.890835 O\n0.416995 0.373460 0.609165 O\n0.416995 0.873460 0.890835 O\n0.083005 0.373460 0.609165 O\n0.916995 0.126540 0.109165 O\n0.583005 0.626540 0.390835 O\n0.419572 0.286971 0.916339 O\n0.080428 0.786971 0.583661 O\n0.919572 0.713029 0.083661 O\n0.580428 0.213029 0.416339 O\n0.580428 0.713029 0.083661 O\n0.919572 0.213029 0.416339 O\n0.080428 0.286971 0.916339 O\n0.419572 0.786971 0.583661 O\n0.250000 0.304264 0.679540 O\n0.250000 0.804264 0.820460 O\n0.750000 0.695736 0.320460 O\n0.750000 0.195736 0.179540 O\n0.250000 0.742042 0.138459 O\n0.250000 0.242042 0.361541 O\n0.750000 0.257958 0.861541 O\n0.750000 0.757958 0.638459 O\n",
"nsites": 52,
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"elements": [
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"B",
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],
"chemical_system": "B-O-Zn",
"density": 2.9338076615926165,
"density_atomic": 0.09497381090818195,
"volume": 547.5193582604804,
"volume_molar": 6.3408435466720805,
"formula_full": "Zn4 B12 O36",
"formula_reduced": "Zn(BO3)3",
"formula_anonymous": "AB3C9",
"energy": -317.69839344,
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"updated_at": "2021-11-28T01:35:51.724000Z",
"spacegroup": 62
},
{
"id": "mp-1222202",
"created_at": "2022-09-04T14:42:49.133274Z",
"structure_string": "Mg2 Fe2 Si4 O8\n1.0\n2.908016 0.000000 0.000000\n0.000000 8.751995 0.000000\n0.000000 0.000000 9.587903\nMg Fe Si O\n2 2 4 8\ndirect\n0.500000 0.158934 0.171393 Mg\n0.500000 0.658934 0.828607 Mg\n0.000000 0.645343 0.319963 Fe\n0.000000 0.145343 0.680037 Fe\n0.000000 0.483757 0.100835 Si\n0.000000 0.983757 0.899165 Si\n0.500000 0.984650 0.396816 Si\n0.500000 0.484650 0.603184 Si\n0.000000 0.798351 0.868324 O\n0.000000 0.298351 0.131676 O\n0.500000 0.299624 0.633370 O\n0.500000 0.799624 0.366630 O\n0.000000 0.509633 0.497517 O\n0.000000 0.009633 0.502483 O\n0.500000 0.510099 0.996302 O\n0.500000 0.010099 0.003698 O\n",
"nsites": 16,
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"volume": 244.02115828320427,
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"formula_full": "Mg2 Fe2 Si4 O8",
"formula_reduced": "MgFe(SiO2)2",
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"energy": -114.96137633,
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"spacegroup": 26
},
{
"id": "mp-777650",
"created_at": "2022-09-04T14:42:49.158340Z",
"structure_string": "Li4 Nb4 Ni4 O16\n1.0\n6.063720 0.000000 -0.000003\n0.000000 6.063760 0.000002\n-0.000006 0.000001 8.597723\nLi Nb Ni O\n4 4 4 16\ndirect\n0.000000 0.234502 0.000000 Li\n0.000000 0.765498 0.500000 Li\n0.234502 0.000000 0.250000 Li\n0.765498 0.000000 0.750000 Li\n0.254671 0.254671 0.624999 Nb\n0.254671 0.745328 0.874999 Nb\n0.745329 0.254671 0.375000 Nb\n0.745329 0.745329 0.125000 Nb\n0.243566 0.500000 0.249998 Ni\n0.499999 0.243572 0.000000 Ni\n0.500004 0.756429 0.500000 Ni\n0.756432 0.499998 0.750000 Ni\n0.002133 0.257112 0.254116 O\n0.002131 0.742888 0.245885 O\n0.257113 0.002129 0.995885 O\n0.257113 0.997870 0.504116 O\n0.257494 0.493742 0.007261 O\n0.257493 0.506258 0.492739 O\n0.493742 0.257494 0.242739 O\n0.493741 0.742508 0.257261 O\n0.506257 0.257494 0.757262 O\n0.506258 0.742508 0.742739 O\n0.742507 0.506257 0.507262 O\n0.742505 0.493745 0.992739 O\n0.742886 0.002130 0.004116 O\n0.742889 0.997868 0.495884 O\n0.997869 0.257112 0.745884 O\n0.997868 0.742887 0.754115 O\n",
"nsites": 28,
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"elements": [
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"volume": 316.12918508707236,
"volume_molar": 6.799194467637295,
"formula_full": "Li4 Nb4 Ni4 O16",
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"formula_anonymous": "ABCD4",
"energy": -217.54701815,
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"spacegroup": 95
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{
"id": "mp-766836",
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"structure_string": "Li8 Ti10 Mn8 O36\n1.0\n2.917655 0.000000 0.000000\n0.000000 9.109708 0.000000\n0.000000 0.000000 26.394046\nLi Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.188962 0.991703 Li\n0.000000 0.205495 0.186884 Li\n0.000000 0.294505 0.686884 Li\n0.000000 0.311038 0.491703 Li\n0.000000 0.688962 0.508297 Li\n0.000000 0.705495 0.313116 Li\n0.000000 0.794505 0.813116 Li\n0.000000 0.811038 0.008297 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.997670 0.101931 Ti\n0.500000 0.142940 0.808109 Ti\n0.500000 0.357060 0.308109 Ti\n0.000000 0.502330 0.601931 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.497670 0.398069 Ti\n0.500000 0.642940 0.691891 Ti\n0.500000 0.857060 0.191891 Ti\n0.000000 0.002330 0.898069 Ti\n0.000000 0.014277 0.308300 Mn\n0.500000 0.149390 0.588105 Mn\n0.500000 0.350610 0.088105 Mn\n0.000000 0.485723 0.808300 Mn\n0.000000 0.514277 0.191700 Mn\n0.500000 0.649390 0.911895 Mn\n0.500000 0.850610 0.411895 Mn\n0.000000 0.985723 0.691700 Mn\n0.000000 0.988160 0.424163 O\n0.000000 0.011840 0.575837 O\n0.500000 0.051010 0.941833 O\n0.500000 0.052479 0.155586 O\n0.500000 0.116741 0.669691 O\n0.000000 0.094172 0.764445 O\n0.500000 0.146493 0.499417 O\n0.500000 0.147220 0.290686 O\n0.000000 0.180224 0.858722 O\n0.000000 0.207662 0.084922 O\n0.000000 0.292338 0.584922 O\n0.000000 0.319776 0.358722 O\n0.500000 0.352780 0.790686 O\n0.500000 0.353507 0.999417 O\n0.000000 0.405828 0.264445 O\n0.500000 0.383259 0.169691 O\n0.500000 0.447521 0.655586 O\n0.500000 0.448990 0.441833 O\n0.000000 0.488160 0.075837 O\n0.000000 0.511840 0.924163 O\n0.500000 0.551010 0.558167 O\n0.500000 0.552479 0.344414 O\n0.500000 0.616741 0.830309 O\n0.000000 0.594172 0.735555 O\n0.500000 0.646493 0.000583 O\n0.500000 0.647220 0.209314 O\n0.000000 0.680224 0.641278 O\n0.000000 0.707662 0.415078 O\n0.000000 0.792338 0.915078 O\n0.000000 0.819776 0.141278 O\n0.500000 0.852780 0.709314 O\n0.500000 0.853507 0.500583 O\n0.000000 0.905828 0.235555 O\n0.500000 0.883259 0.330309 O\n0.500000 0.947521 0.844414 O\n0.500000 0.948990 0.058167 O\n",
"nsites": 62,
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"volume": 701.5269552238818,
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"formula_full": "Li8 Ti10 Mn8 O36",
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