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{
"id": "mp-540998",
"created_at": "2022-09-04T14:39:20.588541Z",
"structure_string": "Fe2 Te2 Br14\n1.0\n7.053620 0.000000 0.000000\n1.034330 9.091513 0.000000\n2.495793 0.668306 10.615913\nFe Te Br\n2 2 14\ndirect\n0.497420 0.124632 0.123006 Fe\n0.758931 0.557310 0.553886 Fe\n0.954979 0.498899 0.086807 Te\n0.196843 0.933285 0.538900 Te\n0.829221 0.183638 0.070604 Br\n0.289532 0.329853 0.208956 Br\n0.483622 0.921054 0.277067 Br\n0.417241 0.048055 0.947271 Br\n0.075830 0.737206 0.126131 Br\n0.184039 0.465933 0.875184 Br\n0.667237 0.620030 0.001997 Br\n0.090594 0.613137 0.511665 Br\n0.547700 0.758568 0.646347 Br\n0.680116 0.498652 0.364409 Br\n0.718345 0.355788 0.696142 Br\n0.332552 0.170564 0.563901 Br\n0.986847 0.923378 0.759974 Br\n0.929353 0.043319 0.430252 Br\n",
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{
"id": "mp-20399",
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"nsites": 20,
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"density_atomic": 0.06951511343974003,
"volume": 287.70721948597884,
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"formula_full": "Ba4 Mn2 Mo2 O12",
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"formula_anonymous": "ABC2D6",
"energy": -159.65989687,
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"updated_at": "2021-11-28T01:34:29.259000Z",
"spacegroup": 225
},
{
"id": "mp-1028016",
"created_at": "2022-09-04T14:39:20.616937Z",
"structure_string": "Cs1 Mg14 Zn1\n1.0\n6.611488 0.065434 0.000000\n-3.249076 5.627564 0.000000\n0.000000 0.000000 10.763197\nCs Mg Zn\n1 14 1\ndirect\n0.161154 0.830577 0.125000 Cs\n0.160710 0.330355 0.625000 Mg\n0.166838 0.833418 0.625000 Mg\n0.657446 0.336940 0.125000 Mg\n0.666422 0.328401 0.625000 Mg\n0.657446 0.820505 0.125000 Mg\n0.666422 0.838020 0.625000 Mg\n0.339515 0.178653 0.395242 Mg\n0.339515 0.178653 0.854758 Mg\n0.339515 0.660863 0.395242 Mg\n0.339515 0.660863 0.854758 Mg\n0.838991 0.169496 0.367469 Mg\n0.838991 0.169496 0.882531 Mg\n0.820310 0.660156 0.394532 Mg\n0.820310 0.660156 0.855468 Mg\n0.186899 0.343449 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.2205852355901308,
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"volume": 402.74991867430987,
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"formula_full": "Cs1 Mg14 Zn1",
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"spacegroup": 38
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{
"id": "mp-770380",
"created_at": "2022-09-04T14:39:20.626281Z",
"structure_string": "Ta6 In2 O18\n1.0\n7.490530 0.000000 0.000000\n0.000000 5.196644 0.000000\n0.000000 0.326658 8.365304\nTa In O\n6 2 18\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.493357 0.529294 0.694822 Ta\n0.006643 0.529294 0.694822 Ta\n0.993357 0.470706 0.305178 Ta\n0.506643 0.470706 0.305178 Ta\n0.250000 0.971443 0.440309 In\n0.750000 0.028557 0.559691 In\n0.250000 0.899855 0.975245 O\n0.931881 0.850832 0.785789 O\n0.568119 0.850832 0.785789 O\n0.949230 0.745067 0.471466 O\n0.550770 0.745067 0.471466 O\n0.250000 0.671811 0.650582 O\n0.945022 0.670688 0.120960 O\n0.554978 0.670688 0.120960 O\n0.250000 0.599112 0.319319 O\n0.750000 0.400888 0.680681 O\n0.054978 0.329312 0.879040 O\n0.445022 0.329312 0.879040 O\n0.750000 0.328189 0.349418 O\n0.050770 0.254933 0.528534 O\n0.449230 0.254933 0.528534 O\n0.068119 0.149168 0.214211 O\n0.431881 0.149168 0.214211 O\n0.750000 0.100145 0.024755 O\n",
"nsites": 26,
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"In",
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"density": 8.176172179177584,
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"volume": 325.62462612854733,
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"formula_full": "Ta6 In2 O18",
"formula_reduced": "Ta3InO9",
"formula_anonymous": "AB3C9",
"energy": -244.70617324000003,
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"spacegroup": 11
},
{
"id": "mp-1203046",
"created_at": "2022-09-04T14:39:20.631098Z",
"structure_string": "H6 C12 Se2 O6 F10\n1.0\n4.919765 0.000000 0.000000\n0.475176 5.537017 0.000000\n0.368583 2.745911 17.713679\nH C Se O F\n6 12 2 6 10\ndirect\n0.314792 0.869214 0.584470 H\n0.685208 0.130786 0.415530 H\n0.094857 0.227831 0.558548 H\n0.905143 0.772169 0.441452 H\n0.414728 0.236720 0.555443 H\n0.585272 0.763280 0.444557 H\n0.659348 0.502290 0.736306 C\n0.340652 0.497710 0.263694 C\n0.504674 0.310823 0.765935 C\n0.495326 0.689177 0.234065 C\n0.493609 0.230256 0.843486 C\n0.506391 0.769744 0.156514 C\n0.639628 0.342613 0.892787 C\n0.360372 0.657387 0.107213 C\n0.793558 0.536229 0.863995 C\n0.206442 0.463771 0.136005 C\n0.800411 0.613289 0.786255 C\n0.199589 0.386711 0.213745 C\n0.695478 0.617916 0.625798 Se\n0.304522 0.382084 0.374202 Se\n0.336941 0.694886 0.613798 O\n0.663059 0.305114 0.386202 O\n0.738493 0.354003 0.591871 O\n0.261507 0.645997 0.408129 O\n0.265023 0.145531 0.540937 O\n0.734977 0.854469 0.459063 O\n0.358979 0.197561 0.720772 F\n0.641021 0.802439 0.279228 F\n0.344167 0.044660 0.871691 F\n0.655833 0.955340 0.128309 F\n0.631212 0.264865 0.967214 F\n0.368788 0.735135 0.032786 F\n0.932612 0.645620 0.911348 F\n0.067388 0.354380 0.088652 F\n0.949219 0.803652 0.759983 F\n0.050781 0.196348 0.240017 F\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "H6 C12 Se2 O6 F10",
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"energy": -223.80955833,
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"spacegroup": 2
},
{
"id": "mp-10080",
"created_at": "2022-09-04T14:39:20.642334Z",
"structure_string": "Pr3 Ge3 B3 O15\n1.0\n3.519013 -6.095109 0.000000\n3.519013 6.095109 0.000000\n0.000000 0.000000 6.850113\nPr Ge B O\n3 3 3 15\ndirect\n0.416141 0.413332 0.670605 Pr\n0.997191 0.583859 0.337271 Pr\n0.586668 0.002809 0.003938 Pr\n0.416869 0.422920 0.170649 Ge\n0.006050 0.583131 0.837315 Ge\n0.577080 0.993950 0.503982 Ge\n0.899992 0.883322 0.638041 B\n0.983330 0.100008 0.304708 B\n0.116678 0.016670 0.971374 B\n0.157099 0.544304 0.656487 O\n0.387205 0.842901 0.323154 O\n0.455696 0.612795 0.989821 O\n0.066161 0.044015 0.769460 O\n0.955985 0.022146 0.102793 O\n0.977854 0.933839 0.436127 O\n0.351137 0.194862 0.011040 O\n0.805138 0.156276 0.344373 O\n0.843724 0.648863 0.677707 O\n0.184422 0.325428 0.332078 O\n0.674572 0.858994 0.665411 O\n0.141006 0.815578 0.998745 O\n0.612301 0.472495 0.347607 O\n0.527505 0.139806 0.680940 O\n0.860194 0.387699 0.014273 O\n",
"nsites": 24,
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],
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"density": 5.159666616805383,
"density_atomic": 0.08167349914959794,
"volume": 293.85296638313736,
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"formula_full": "Pr3 Ge3 B3 O15",
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{
"id": "mp-773086",
"created_at": "2022-09-04T14:39:20.594209Z",
"structure_string": "Li8 Mn6 Sb2 O16\n1.0\n-0.003929 -3.261649 5.325350\n8.736673 2.612682 5.249486\n-1.793166 2.724023 5.325240\nLi Mn Sb O\n8 6 2 16\ndirect\n0.250009 0.250012 0.249989 Li\n0.750015 0.749983 0.749996 Li\n0.750041 0.749969 0.249995 Li\n0.249982 0.250025 0.749993 Li\n0.250003 0.749964 0.750031 Li\n0.749999 0.250039 0.249955 Li\n0.750000 0.250021 0.750001 Li\n0.249999 0.749980 0.249996 Li\n0.499996 0.499999 0.000008 Mn\n0.999999 0.499994 0.500012 Mn\n0.000005 0.499999 0.999998 Mn\n0.999987 0.000003 0.500008 Mn\n0.499984 0.000009 0.000018 Mn\n0.500007 0.999991 0.500008 Mn\n0.499998 0.500004 0.500001 Sb\n0.000001 0.999997 0.000000 Sb\n0.367741 0.897476 0.365713 O\n0.867749 0.397396 0.865967 O\n0.132236 0.602601 0.134051 O\n0.632239 0.102527 0.634296 O\n0.847152 0.380896 0.386204 O\n0.347187 0.880930 0.886243 O\n0.386058 0.380948 0.847005 O\n0.886088 0.880959 0.346993 O\n0.886126 0.880442 0.886493 O\n0.386211 0.380409 0.386491 O\n0.652812 0.119073 0.113756 O\n0.152852 0.619099 0.613792 O\n0.113911 0.119047 0.653000 O\n0.613941 0.619053 0.152988 O\n0.613795 0.619591 0.613500 O\n0.113877 0.119560 0.113501 O\n",
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"formula_full": "Li8 Mn6 Sb2 O16",
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{
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"structure_string": "La1 Ni4 Rh1\n1.0\n2.473389 -4.527320 0.000000\n2.473389 4.527320 0.000000\n0.000000 0.000000 3.985191\nLa Ni Rh\n1 4 1\ndirect\n0.500000 0.500000 0.000000 La\n0.175719 0.824281 0.000000 Ni\n0.824281 0.175719 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Rh\n",
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{
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"structure_string": "Ho16 In4 Rh4\n1.0\n0.000000 6.801266 6.801266\n6.801266 0.000000 6.801266\n6.801266 6.801266 0.000000\nHo In Rh\n16 4 4\ndirect\n0.187896 0.187896 0.812104 Ho\n0.599562 0.599562 0.201314 Ho\n0.439430 0.060570 0.439430 Ho\n0.439430 0.439430 0.060570 Ho\n0.812104 0.187896 0.812104 Ho\n0.187896 0.812104 0.187896 Ho\n0.439430 0.060570 0.060570 Ho\n0.187896 0.812104 0.812104 Ho\n0.060570 0.439430 0.060570 Ho\n0.812104 0.812104 0.187896 Ho\n0.201314 0.599562 0.599562 Ho\n0.060570 0.439430 0.439430 Ho\n0.060570 0.060570 0.439430 Ho\n0.812104 0.187896 0.187896 Ho\n0.599562 0.201314 0.599562 Ho\n0.599562 0.599562 0.599562 Ho\n0.832754 0.832754 0.832754 In\n0.832754 0.832754 0.501739 In\n0.501739 0.832754 0.832754 In\n0.832754 0.501739 0.832754 In\n0.392284 0.823148 0.392284 Rh\n0.392284 0.392284 0.392284 Rh\n0.823148 0.392284 0.392284 Rh\n0.392284 0.392284 0.823148 Rh\n",
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{
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{
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}