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{
"id": "mp-21681",
"created_at": "2022-09-04T14:44:21.766810Z",
"structure_string": "Nb20 Ge16\n1.0\n6.778209 0.000000 0.000000\n0.000000 6.844530 0.000000\n0.000000 0.000000 13.244574\nNb Ge\n20 16\ndirect\n0.019532 0.324768 0.913826 Nb\n0.519532 0.175232 0.586174 Nb\n0.480468 0.824768 0.086174 Nb\n0.980468 0.675232 0.413826 Nb\n0.019532 0.324768 0.586174 Nb\n0.519532 0.175232 0.913826 Nb\n0.480468 0.824768 0.413826 Nb\n0.980468 0.675232 0.086174 Nb\n0.846394 0.835775 0.875527 Nb\n0.346394 0.664225 0.624473 Nb\n0.653606 0.335775 0.124473 Nb\n0.153606 0.164225 0.375527 Nb\n0.153606 0.164225 0.124473 Nb\n0.653606 0.335775 0.375527 Nb\n0.346394 0.664225 0.875527 Nb\n0.846394 0.835775 0.624473 Nb\n0.172057 0.991852 0.750000 Nb\n0.672057 0.508148 0.750000 Nb\n0.327943 0.491852 0.250000 Nb\n0.827943 0.008148 0.250000 Nb\n0.689249 0.534623 0.958815 Ge\n0.189249 0.965377 0.541185 Ge\n0.810751 0.034623 0.041185 Ge\n0.310751 0.465377 0.458815 Ge\n0.310751 0.465377 0.041185 Ge\n0.810751 0.034623 0.458815 Ge\n0.189249 0.965377 0.958815 Ge\n0.689249 0.534623 0.541185 Ge\n0.318778 0.339636 0.750000 Ge\n0.818778 0.160364 0.750000 Ge\n0.181222 0.839636 0.250000 Ge\n0.681222 0.660364 0.250000 Ge\n0.046208 0.603739 0.750000 Ge\n0.546208 0.896261 0.750000 Ge\n0.453792 0.103739 0.250000 Ge\n0.953792 0.396261 0.250000 Ge\n",
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"spacegroup": 62
},
{
"id": "mp-1174999",
"created_at": "2022-09-04T14:44:21.779556Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.983757 0.000000 0.000000\n-2.332406 -4.404357 0.000000\n-1.838576 0.292776 -9.640439\nLi Mn Co O\n7 2 3 12\ndirect\n0.753638 0.998000 0.251687 Li\n0.583252 0.658941 0.747511 Li\n0.420630 0.340714 0.256065 Li\n0.078647 0.661298 0.251515 Li\n0.917503 0.341256 0.748160 Li\n0.246074 0.998770 0.744868 Li\n0.833347 0.667167 0.500043 Li\n0.998768 0.998686 0.999415 Mn\n0.500930 0.998512 0.500070 Mn\n0.666674 0.334495 0.000464 Co\n0.334537 0.667148 0.999985 Co\n0.166242 0.333132 0.499960 Co\n0.015797 0.317525 0.114832 O\n0.884930 0.037222 0.610311 O\n0.681879 0.641442 0.118558 O\n0.354825 0.976292 0.114892 O\n0.236097 0.674410 0.609662 O\n0.512915 0.312537 0.612193 O\n0.426634 0.651822 0.390253 O\n0.322510 0.361340 0.886517 O\n0.150307 0.024332 0.387243 O\n0.788951 0.300578 0.390442 O\n0.643900 0.021079 0.884100 O\n0.981012 0.683303 0.881254 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.137461942252845,
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"volume": 211.6099982395282,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -155.22139178,
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},
{
"id": "mp-1017055",
"created_at": "2022-09-04T14:44:21.804845Z",
"structure_string": "Mg12 Cd2 Ga2\n1.0\n5.083510 0.000000 0.000000\n0.000000 6.240827 0.000000\n0.000000 0.000000 10.931830\nMg Cd Ga\n12 2 2\ndirect\n0.000000 0.746364 0.086201 Mg\n0.000000 0.253636 0.086201 Mg\n0.000000 0.000000 0.333041 Mg\n0.500000 0.250779 0.415134 Mg\n0.500000 0.749221 0.415134 Mg\n0.500000 0.000000 0.167029 Mg\n0.000000 0.246364 0.586201 Mg\n0.000000 0.753636 0.586201 Mg\n0.000000 0.500000 0.833041 Mg\n0.500000 0.750779 0.915134 Mg\n0.500000 0.249221 0.915134 Mg\n0.500000 0.500000 0.667029 Mg\n0.000000 0.500000 0.336861 Cd\n0.000000 0.000000 0.836861 Cd\n0.500000 0.500000 0.160399 Ga\n0.500000 0.000000 0.660399 Ga\n",
"nsites": 16,
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"elements": [
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"Cd",
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"density": 3.140556220728171,
"density_atomic": 0.04613401869096501,
"volume": 346.815656948903,
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"formula_full": "Mg12 Cd2 Ga2",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "mp-556962",
"created_at": "2022-09-04T14:44:21.831200Z",
"structure_string": "Pr6 Cu2 Ge2 S14\n1.0\n5.133429 -8.891360 0.000000\n5.133429 8.891360 0.000000\n0.000000 0.000000 5.893943\nPr Cu Ge S\n6 2 2 14\ndirect\n0.229066 0.872615 0.750568 Pr\n0.356450 0.229066 0.250568 Pr\n0.770934 0.127385 0.250568 Pr\n0.643550 0.770934 0.750568 Pr\n0.127385 0.356450 0.750568 Pr\n0.872615 0.643550 0.250568 Pr\n0.000000 0.000000 0.721339 Cu\n0.000000 0.000000 0.221339 Cu\n0.333333 0.666667 0.332360 Ge\n0.666667 0.333333 0.832360 Ge\n0.838363 0.090141 0.733353 S\n0.333333 0.666667 0.958624 S\n0.161637 0.909859 0.233353 S\n0.416220 0.521144 0.485472 S\n0.895077 0.416220 0.985472 S\n0.251778 0.161637 0.733353 S\n0.104923 0.583780 0.485472 S\n0.521144 0.104923 0.985472 S\n0.666667 0.333333 0.458624 S\n0.478856 0.895077 0.485472 S\n0.909859 0.748222 0.733353 S\n0.090141 0.251778 0.233353 S\n0.748222 0.838363 0.233353 S\n0.583780 0.478856 0.985472 S\n",
"nsites": 24,
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"chemical_system": "Cu-Ge-Pr-S",
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"density_atomic": 0.04460664503343206,
"volume": 538.0364289224696,
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"formula_full": "Pr6 Cu2 Ge2 S14",
"formula_reduced": "Pr3CuGeS7",
"formula_anonymous": "ABC3D7",
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"updated_at": "2021-11-28T01:36:38.128000Z",
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},
{
"id": "mp-1218376",
"created_at": "2022-09-04T14:44:21.833337Z",
"structure_string": "Sr2 Ti1 Mo1 O6\n1.0\n0.000000 4.007444 4.007444\n4.007444 0.000000 4.007444\n4.007444 4.007444 0.000000\nSr Ti Mo O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Mo\n0.754670 0.754670 0.245330 O\n0.245330 0.245330 0.754670 O\n0.754670 0.245330 0.754670 O\n0.245330 0.754670 0.245330 O\n0.245330 0.754670 0.754670 O\n0.754670 0.245330 0.245330 O\n",
"nsites": 10,
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"elements": [
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"O"
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"density_atomic": 0.07769044653539436,
"volume": 128.71595474025472,
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"formula_full": "Sr2 Ti1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:26.502000Z",
"spacegroup": 225
},
{
"id": "mp-1211531",
"created_at": "2022-09-04T14:44:21.835370Z",
"structure_string": "Li3 Ta1 F6\n1.0\n-2.614935 -4.776681 2.121093\n-3.278502 5.390321 -0.173974\n2.866487 2.669133 -6.553214\nLi Ta F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ta\n0.595854 0.122732 0.759531 F\n0.404146 0.877268 0.240469 F\n0.203517 0.124108 0.850184 F\n0.796483 0.875892 0.149816 F\n0.578317 0.568368 0.794643 F\n0.421683 0.431632 0.205357 F\n",
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],
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"density": 3.6203783857087433,
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"volume": 144.8285005544593,
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"formula_full": "Li3 Ta1 F6",
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{
"id": "mp-765467",
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"structure_string": "Li6 V4 F24\n1.0\n10.528457 0.000000 0.000000\n0.000000 5.318151 0.000000\n0.000000 1.781799 10.330965\nLi V F\n6 4 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.326774 0.396518 0.121221 Li\n0.173226 0.396518 0.621221 Li\n0.826774 0.603482 0.378779 Li\n0.673226 0.603482 0.878779 Li\n0.649612 0.258970 0.192057 V\n0.850388 0.258970 0.692057 V\n0.149612 0.741030 0.307943 V\n0.350388 0.741030 0.807943 V\n0.088015 0.002688 0.372099 F\n0.793084 0.083172 0.250408 F\n0.573146 0.146894 0.356410 F\n0.411985 0.002688 0.872099 F\n0.706916 0.083172 0.750408 F\n0.725888 0.395554 0.034641 F\n0.926854 0.146894 0.856410 F\n0.498376 0.435654 0.143154 F\n0.208484 0.458682 0.243193 F\n0.774112 0.395554 0.534641 F\n0.708484 0.541318 0.256807 F\n0.001624 0.435654 0.643154 F\n0.998376 0.564346 0.356846 F\n0.291516 0.458682 0.743193 F\n0.225888 0.604446 0.465359 F\n0.791516 0.541318 0.756807 F\n0.501624 0.564346 0.856846 F\n0.073146 0.853106 0.143590 F\n0.274112 0.604446 0.965359 F\n0.293084 0.916828 0.249592 F\n0.588015 0.997312 0.127901 F\n0.426854 0.853106 0.643590 F\n0.206916 0.916828 0.749592 F\n0.911985 0.997312 0.627901 F\n",
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{
"id": "mp-768539",
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"structure_string": "Al4 Tl4 O12\n1.0\n5.251260 0.000000 0.000000\n0.000000 5.360468 0.000000\n0.000000 0.000000 7.612391\nAl Tl O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.013078 0.960026 0.750000 Tl\n0.486922 0.460026 0.750000 Tl\n0.513078 0.539974 0.250000 Tl\n0.986922 0.039974 0.250000 Tl\n0.096818 0.466550 0.250000 O\n0.206586 0.209069 0.551349 O\n0.206586 0.209069 0.948651 O\n0.293414 0.709069 0.948651 O\n0.293414 0.709069 0.551349 O\n0.403182 0.966550 0.250000 O\n0.596818 0.033450 0.750000 O\n0.706586 0.290931 0.051349 O\n0.706586 0.290931 0.448651 O\n0.793414 0.790931 0.051349 O\n0.793414 0.790931 0.448651 O\n0.903182 0.533450 0.750000 O\n",
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"formula_full": "Al4 Tl4 O12",
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{
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},
{
"id": "mp-1197432",
"created_at": "2022-09-04T14:44:21.823295Z",
"structure_string": "Cs8 Hg8 Cl24\n1.0\n15.707882 0.000000 0.000000\n0.000000 9.552009 0.000000\n0.000000 6.278919 8.993946\nCs Hg Cl\n8 8 24\ndirect\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.752246 0.004326 0.252645 Cs\n0.747754 0.004326 0.752645 Cs\n0.247754 0.995674 0.747355 Cs\n0.252246 0.995674 0.247355 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.743415 0.492921 0.256982 Hg\n0.756585 0.492921 0.756982 Hg\n0.256585 0.507079 0.743018 Hg\n0.243415 0.507079 0.243018 Hg\n0.001534 0.991107 0.287137 Cl\n0.498466 0.991107 0.787137 Cl\n0.998466 0.008893 0.712863 Cl\n0.501534 0.008893 0.212863 Cl\n0.110283 0.225061 0.885257 Cl\n0.389717 0.225061 0.385257 Cl\n0.889717 0.774939 0.114743 Cl\n0.610283 0.774939 0.614743 Cl\n0.866769 0.732188 0.637221 Cl\n0.633231 0.732188 0.137221 Cl\n0.133231 0.267812 0.362779 Cl\n0.366769 0.267812 0.862779 Cl\n0.865454 0.278647 0.361314 Cl\n0.634546 0.278647 0.861314 Cl\n0.134546 0.721353 0.638686 Cl\n0.365454 0.721353 0.138686 Cl\n0.124580 0.760121 0.112650 Cl\n0.375420 0.760121 0.612650 Cl\n0.875420 0.239879 0.887350 Cl\n0.624580 0.239879 0.387350 Cl\n0.250583 0.479352 0.506827 Cl\n0.249417 0.479352 0.006827 Cl\n0.749417 0.520648 0.493173 Cl\n0.750583 0.520648 0.993173 Cl\n",
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{
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{
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]
}