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{
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{
"id": "mp-1210339",
"created_at": "2022-09-04T14:39:16.208861Z",
"structure_string": "Ni4 C16\n1.0\n4.893026 0.000000 0.000000\n0.000000 4.893026 0.000000\n0.000000 0.000000 15.641452\nNi C\n4 16\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.370213 0.250194 C\n0.000000 0.629787 0.749806 C\n0.000000 0.629787 0.250194 C\n0.629787 0.000000 0.750194 C\n0.000000 0.370213 0.749806 C\n0.370213 0.000000 0.249806 C\n0.370213 0.000000 0.750194 C\n0.629787 0.000000 0.249806 C\n0.370027 0.500000 0.500000 C\n0.629973 0.500000 0.500000 C\n0.500000 0.370027 0.000000 C\n0.500000 0.629973 0.000000 C\n0.129422 0.000000 0.000000 C\n0.870578 0.000000 0.000000 C\n0.000000 0.129422 0.500000 C\n0.000000 0.870578 0.500000 C\n",
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"elements": [
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"formula_full": "Ni4 C16",
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"spacegroup": 131
},
{
"id": "mp-1174406",
"created_at": "2022-09-04T14:39:16.210895Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.968590 0.000000 0.000000\n-1.235819 4.922410 0.000000\n-0.458107 -2.045001 9.853213\nLi Mn Co O\n5 2 1 8\ndirect\n0.747138 0.506977 0.129486 Li\n0.254439 0.512683 0.378245 Li\n0.772522 0.504202 0.613318 Li\n0.238164 0.487068 0.876825 Li\n0.981367 0.982111 0.499197 Li\n0.006495 0.005280 0.003588 Mn\n0.504865 0.995339 0.741068 Mn\n0.492396 0.004356 0.262102 Co\n0.361232 0.775658 0.072688 O\n0.852908 0.773686 0.306142 O\n0.373961 0.754212 0.576059 O\n0.919017 0.785692 0.812680 O\n0.136854 0.229565 0.185501 O\n0.618989 0.234128 0.417951 O\n0.088055 0.213937 0.694093 O\n0.651599 0.235106 0.931058 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.823307075566238,
"density_atomic": 0.11112559695585476,
"volume": 143.9812287924634,
"volume_molar": 5.419220166162372,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -105.91078701,
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"updated_at": "2021-11-28T01:34:27.447000Z",
"spacegroup": 1
},
{
"id": "mp-27318",
"created_at": "2022-09-04T14:39:11.983049Z",
"structure_string": "Sb6 Br4 F32\n1.0\n3.931128 6.832065 0.000000\n-3.931128 6.832065 0.000000\n0.000000 1.163191 14.766448\nSb Br F\n6 4 32\ndirect\n0.986387 0.271417 0.378795 Sb\n0.728583 0.013613 0.121205 Sb\n0.271417 0.986387 0.878795 Sb\n0.013613 0.728583 0.621205 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.403164 0.733693 0.203419 Br\n0.266307 0.596836 0.296581 Br\n0.596836 0.266307 0.796581 Br\n0.733693 0.403164 0.703419 Br\n0.183571 0.651645 0.516882 F\n0.348355 0.816429 0.983118 F\n0.816429 0.348355 0.483118 F\n0.651645 0.183571 0.016882 F\n0.214985 0.592789 0.704559 F\n0.407211 0.785015 0.795441 F\n0.785015 0.407211 0.295441 F\n0.592789 0.214985 0.204559 F\n0.802977 0.827759 0.709385 F\n0.172241 0.197023 0.790615 F\n0.877029 0.788633 0.024438 F\n0.211367 0.122971 0.475562 F\n0.122971 0.211367 0.975562 F\n0.788633 0.877029 0.524438 F\n0.805767 0.485212 0.076961 F\n0.514788 0.194233 0.423039 F\n0.194233 0.514788 0.923039 F\n0.485212 0.805767 0.576961 F\n0.162272 0.435694 0.099576 F\n0.564306 0.837728 0.400424 F\n0.837728 0.564306 0.900424 F\n0.435694 0.162272 0.599576 F\n0.969833 0.013093 0.120509 F\n0.986907 0.030167 0.379491 F\n0.030167 0.986907 0.879491 F\n0.013093 0.969833 0.620509 F\n0.514028 0.968139 0.109003 F\n0.031861 0.485972 0.390997 F\n0.485972 0.031861 0.890997 F\n0.968139 0.514028 0.609003 F\n0.827759 0.802977 0.209385 F\n0.197023 0.172241 0.290615 F\n",
"nsites": 42,
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"elements": [
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"Br",
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],
"chemical_system": "Br-F-Sb",
"density": 3.471291850201711,
"density_atomic": 0.052950989455180654,
"volume": 793.1863111934875,
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"formula_full": "Sb6 Br4 F32",
"formula_reduced": "Sb3(BrF8)2",
"formula_anonymous": "A2B3C16",
"energy": -190.2078155,
"energy_per_atom": -4.528757511904762,
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"updated_at": "2021-11-28T01:34:33.845000Z",
"spacegroup": 15
},
{
"id": "mp-1173750",
"created_at": "2022-09-04T14:39:13.260998Z",
"structure_string": "Na3 Ca3 Al3 Fe3 Si12 O36\n1.0\n4.466879 4.866932 0.000000\n-4.466879 4.866932 0.000000\n0.000000 4.725915 15.263242\nNa Ca Al Fe Si O\n3 3 3 3 12 36\ndirect\n0.299760 0.704247 0.665778 Na\n0.700026 0.299974 0.500000 Na\n0.295753 0.700240 0.334222 Na\n0.697103 0.295668 0.168717 Ca\n0.301656 0.698344 0.000000 Ca\n0.704332 0.302897 0.831283 Ca\n0.907642 0.101065 0.660848 Al\n0.100731 0.899269 0.500000 Al\n0.898935 0.092358 0.339152 Al\n0.090684 0.900689 0.171639 Fe\n0.909249 0.090751 0.000000 Fe\n0.099311 0.909316 0.828361 Fe\n0.805970 0.623322 0.654951 Si\n0.387902 0.198755 0.669929 Si\n0.614094 0.802939 0.491530 Si\n0.197061 0.385906 0.508470 Si\n0.801245 0.612098 0.330071 Si\n0.376678 0.194030 0.345049 Si\n0.616502 0.802049 0.164586 Si\n0.193712 0.369470 0.176818 Si\n0.805128 0.622299 0.995458 Si\n0.377701 0.194872 0.004542 Si\n0.630530 0.806288 0.823182 Si\n0.197951 0.383498 0.835414 Si\n0.378990 0.328274 0.750260 O\n0.888392 0.382673 0.679002 O\n0.965337 0.819041 0.622202 O\n0.189416 0.047884 0.693842 O\n0.624854 0.107843 0.646056 O\n0.652527 0.648564 0.584657 O\n0.347633 0.369484 0.580398 O\n0.378342 0.897145 0.512218 O\n0.810937 0.962970 0.459912 O\n0.037030 0.189063 0.540088 O\n0.102855 0.621658 0.487782 O\n0.630516 0.652367 0.419602 O\n0.351436 0.347473 0.415343 O\n0.892157 0.375146 0.353944 O\n0.952116 0.810584 0.306158 O\n0.180959 0.034663 0.377798 O\n0.617327 0.111608 0.320998 O\n0.671726 0.621009 0.249740 O\n0.345836 0.345926 0.248958 O\n0.389411 0.896019 0.193781 O\n0.794486 0.972214 0.134566 O\n0.016916 0.194956 0.216558 O\n0.110825 0.601830 0.146234 O\n0.626902 0.667710 0.084351 O\n0.359542 0.328940 0.083958 O\n0.885318 0.388789 0.027678 O\n0.979338 0.794395 0.964297 O\n0.205605 0.020662 0.035703 O\n0.611211 0.114682 0.972322 O\n0.671060 0.640458 0.916042 O\n0.332290 0.373098 0.915649 O\n0.398170 0.889175 0.853766 O\n0.805044 0.983084 0.783442 O\n0.027786 0.205514 0.865434 O\n0.103981 0.610589 0.806219 O\n0.654074 0.654164 0.751042 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.379618423872212,
"density_atomic": 0.09040969370690172,
"volume": 663.645650592661,
"volume_molar": 6.660945871051304,
"formula_full": "Na3 Ca3 Al3 Fe3 Si12 O36",
"formula_reduced": "NaCaAlFe(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -474.2219176,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.331000Z",
"spacegroup": 5
},
{
"id": "mp-1283454",
"created_at": "2022-09-04T14:39:13.274282Z",
"structure_string": "Li8 Ni4 O8 F4\n1.0\n-1.407235 2.472394 -0.012602\n-2.901437 -0.049809 -0.034820\n0.345097 0.056211 28.558830\nLi Ni O F\n8 4 8 4\ndirect\n0.666831 0.666534 0.333319 Li\n0.675295 0.660203 0.833195 Li\n0.663775 0.669552 0.083749 Li\n0.667162 0.667114 0.583029 Li\n0.332490 0.339132 0.165682 Li\n0.333108 0.339292 0.665107 Li\n0.991537 0.000961 0.001737 Li\n0.001162 0.994644 0.501021 Li\n0.333492 0.329239 0.917393 Ni\n0.000228 0.001994 0.249581 Ni\n0.334105 0.330589 0.417040 Ni\n0.003148 0.999683 0.749216 Ni\n0.690967 0.622066 0.454705 O\n0.620589 0.684183 0.955074 O\n0.643092 0.710561 0.211913 O\n0.644336 0.709562 0.711488 O\n0.356733 0.293337 0.287284 O\n0.362281 0.289753 0.787010 O\n0.977300 0.039229 0.379322 O\n0.046512 0.973367 0.879659 O\n0.325719 0.336858 0.042673 F\n0.336510 0.327435 0.541969 F\n0.995916 0.007993 0.124747 F\n0.997713 0.006720 0.624087 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.9682717574392217,
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"volume": 206.83778502859047,
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"formula_full": "Li8 Ni4 O8 F4",
"formula_reduced": "Li2NiO2F",
"formula_anonymous": "ABC2D2",
"energy": -134.79839776,
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},
{
"id": "mp-757086",
"created_at": "2022-09-04T14:39:13.274982Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n2.560945 4.450725 -0.000031\n0.000040 -0.000095 10.213588\n2.574360 -4.443418 0.000051\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147900 0.749999 0.500002 Li\n0.352078 0.250000 0.499995 Li\n0.647941 0.750001 0.499996 Li\n0.852043 0.250001 0.499992 Li\n0.000027 0.999998 0.000036 Ti\n0.499991 0.499997 0.999959 Ti\n0.663855 0.000002 0.327793 Cr\n0.836068 0.499988 0.672220 Cr\n0.163914 0.499976 0.327771 Cr\n0.336140 0.000020 0.672246 Cr\n0.177944 0.598911 0.999947 O\n0.322063 0.098922 0.000040 O\n0.677994 0.901092 0.000054 O\n0.822014 0.401083 0.999953 O\n0.006578 0.106469 0.336496 O\n0.993469 0.893536 0.663581 O\n0.170078 0.393534 0.663505 O\n0.493443 0.606458 0.663498 O\n0.329943 0.893542 0.336500 O\n0.506520 0.393537 0.336416 O\n0.829890 0.606465 0.336417 O\n0.670105 0.106468 0.663583 O\n",
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],
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"density": 3.7267099000364907,
"density_atomic": 0.09431984077643839,
"volume": 233.24890944361857,
"volume_molar": 6.384808021754384,
"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
"formula_anonymous": "AB2C2D6",
"energy": -179.28238794,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.508000Z",
"spacegroup": 64
},
{
"id": "mp-768845",
"created_at": "2022-09-04T14:39:16.275257Z",
"structure_string": "Rb4 Fe4 O8\n1.0\n-2.950863 0.000019 4.326741\n0.000056 10.021181 0.000082\n-4.912389 -0.000063 -4.446244\nRb Fe O\n4 4 8\ndirect\n0.749999 0.347269 0.000000 Rb\n0.249999 0.847254 0.500001 Rb\n0.250000 0.652722 0.000000 Rb\n0.749999 0.152724 0.500001 Rb\n0.250029 0.485126 0.500003 Fe\n0.249995 0.014842 0.000000 Fe\n0.750007 0.985145 0.999999 Fe\n0.749974 0.514912 0.499994 Fe\n0.991515 0.594383 0.344986 O\n0.491502 0.094379 0.845019 O\n0.491512 0.405629 0.345044 O\n0.991504 0.905616 0.845015 O\n0.508492 0.594381 0.655009 O\n0.008497 0.094376 0.154979 O\n0.008477 0.405626 0.654964 O\n0.508498 0.905615 0.154987 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 3.341769371966356,
"density_atomic": 0.04644722119556413,
"volume": 344.477012578054,
"volume_molar": 12.965556614558322,
"formula_full": "Rb4 Fe4 O8",
"formula_reduced": "RbFeO2",
"formula_anonymous": "ABC2",
"energy": -103.78648877,
"energy_per_atom": -6.486655548125,
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"updated_at": "2021-11-28T01:34:43.268000Z",
"spacegroup": 15
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{
"id": "mp-745163",
"created_at": "2022-09-04T14:39:13.283734Z",
"structure_string": "Mn2 Cu5 P4 H2 O18\n1.0\n5.428710 0.000000 0.000000\n-1.568523 7.470510 0.000000\n-0.878133 -3.095701 8.386726\nMn Cu P H O\n2 5 4 2 18\ndirect\n0.451972 0.710688 0.019795 Mn\n0.548028 0.289312 0.980205 Mn\n0.000000 0.000000 0.000000 Cu\n0.272143 0.105432 0.503488 Cu\n0.727857 0.894568 0.496512 Cu\n0.239638 0.469988 0.382185 Cu\n0.760362 0.530012 0.617815 Cu\n0.998310 0.287957 0.802938 P\n0.001690 0.712043 0.197062 P\n0.340251 0.844044 0.736020 P\n0.659749 0.155956 0.263980 P\n0.333818 0.442881 0.653632 H\n0.666182 0.557119 0.346368 H\n0.393221 0.380767 0.554626 O\n0.606779 0.619233 0.445374 O\n0.178770 0.585231 0.220392 O\n0.821230 0.414769 0.779608 O\n0.468044 0.948502 0.629136 O\n0.531956 0.051498 0.370864 O\n0.117743 0.805450 0.078772 O\n0.882257 0.194550 0.921228 O\n0.276845 0.406897 0.877859 O\n0.723155 0.593103 0.122141 O\n0.469048 0.248909 0.195970 O\n0.530952 0.751091 0.804030 O\n0.992930 0.868091 0.356842 O\n0.007070 0.131909 0.643158 O\n0.279273 0.005317 0.875229 O\n0.720727 0.994683 0.124771 O\n0.096648 0.691693 0.637582 O\n0.903352 0.308307 0.362418 O\n",
"nsites": 31,
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"elements": [
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],
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"density": 4.108346626558317,
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"volume": 340.1256215195309,
"volume_molar": 6.607368931848711,
"formula_full": "Mn2 Cu5 P4 H2 O18",
"formula_reduced": "Mn2Cu5P4(HO9)2",
"formula_anonymous": "A2B2C4D5E18",
"energy": -216.37111145,
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"updated_at": "2021-11-28T01:34:33.366000Z",
"spacegroup": 2
},
{
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},
{
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"structure_string": "Zn4 Fe4 O8\n1.0\n3.010882 0.000000 0.000000\n-1.416083 -8.064901 0.000000\n-1.373369 0.191167 -8.307525\nZn Fe O\n4 4 8\ndirect\n0.636778 0.081864 0.752389 Zn\n0.363222 0.918136 0.247611 Zn\n0.911045 0.740131 0.588762 Zn\n0.088955 0.259869 0.411238 Zn\n0.379734 0.237710 0.086396 Fe\n0.810884 0.416284 0.734592 Fe\n0.189116 0.583716 0.265408 Fe\n0.620266 0.762290 0.913604 Fe\n0.177763 0.736565 0.070106 O\n0.608027 0.401402 0.300763 O\n0.391973 0.598598 0.699237 O\n0.822237 0.263435 0.929894 O\n0.943620 0.092883 0.232530 O\n0.171140 0.237239 0.638433 O\n0.056380 0.907117 0.767470 O\n0.828860 0.762761 0.361567 O\n",
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{
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{
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}