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{
"id": "mp-1217806",
"created_at": "2022-09-04T14:39:06.673338Z",
"structure_string": "Tb8 Gd4 Ga20 O48\n1.0\n-6.232927 6.232927 6.232188\n6.232927 -6.232927 6.232188\n6.232927 6.232927 -6.232188\nTb Gd Ga O\n8 4 20 48\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750044 0.875000 0.375044 Tb\n0.499956 0.375000 0.624956 Tb\n0.625000 0.500044 0.375044 Tb\n0.125000 0.249956 0.624956 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000127 0.375000 0.125127 Gd\n0.249873 0.875000 0.874873 Gd\n0.125000 0.750127 0.125127 Gd\n0.625000 0.999873 0.874873 Gd\n0.749564 0.375000 0.874564 Ga\n0.500436 0.875000 0.125436 Ga\n0.125000 0.000224 0.375224 Ga\n0.625000 0.749776 0.624776 Ga\n0.250189 0.250189 0.000000 Ga\n0.999811 0.499811 0.500000 Ga\n0.999776 0.875000 0.624776 Ga\n0.250224 0.375000 0.375224 Ga\n0.625000 0.250436 0.125436 Ga\n0.125000 0.499564 0.874564 Ga\n0.500189 0.000189 0.500000 Ga\n0.749811 0.749811 0.000000 Ga\n0.375518 0.625145 0.250252 Ga\n0.875107 0.124855 0.250372 Ga\n0.874482 0.624735 0.749628 Ga\n0.374893 0.125266 0.749748 Ga\n0.874735 0.625107 0.250252 Ga\n0.375265 0.125518 0.250372 Ga\n0.875145 0.124893 0.749628 Ga\n0.374855 0.624482 0.749748 Ga\n0.253514 0.530952 0.334078 O\n0.053126 0.219048 0.222562 O\n0.996486 0.830564 0.777438 O\n0.196874 0.919436 0.665922 O\n0.079551 0.651434 0.871335 O\n0.170449 0.541784 0.071883 O\n0.780099 0.208216 0.128665 O\n0.469901 0.098566 0.928117 O\n0.793332 0.947411 0.045314 O\n0.902097 0.748018 0.954686 O\n0.347903 0.802589 0.345920 O\n0.456668 0.001982 0.654080 O\n0.498104 0.719925 0.167377 O\n0.697452 0.030075 0.278179 O\n0.751896 0.419273 0.721821 O\n0.552548 0.330727 0.832623 O\n0.669131 0.596764 0.626832 O\n0.580869 0.707701 0.427633 O\n0.969932 0.042299 0.373168 O\n0.280068 0.153236 0.572367 O\n0.957686 0.302622 0.455770 O\n0.846851 0.501916 0.544230 O\n0.403149 0.447379 0.155065 O\n0.292314 0.248084 0.844935 O\n0.669273 0.447452 0.167377 O\n0.580727 0.248104 0.278179 O\n0.969925 0.302548 0.721821 O\n0.280075 0.501896 0.832623 O\n0.957701 0.030068 0.626832 O\n0.846764 0.719932 0.427633 O\n0.403236 0.330869 0.373168 O\n0.292299 0.419131 0.572367 O\n0.498084 0.153149 0.455770 O\n0.697379 0.042314 0.544230 O\n0.751916 0.707686 0.155065 O\n0.552622 0.596851 0.844935 O\n0.080564 0.803126 0.334078 O\n0.169436 0.003514 0.222562 O\n0.780952 0.946874 0.777438 O\n0.469048 0.746486 0.665922 O\n0.791784 0.219901 0.871335 O\n0.901434 0.530099 0.071883 O\n0.348566 0.920449 0.128665 O\n0.458216 0.829551 0.928117 O\n0.251982 0.097903 0.045314 O\n0.052589 0.206668 0.954686 O\n0.998018 0.543332 0.345920 O\n0.197411 0.652097 0.654080 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 6.966161803595334,
"density_atomic": 0.08260481615086222,
"volume": 968.4665341291359,
"volume_molar": 7.29030223734375,
"formula_full": "Tb8 Gd4 Ga20 O48",
"formula_reduced": "Tb2GdGa5O12",
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"energy": -628.05986642,
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"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 98
},
{
"id": "mp-1181596",
"created_at": "2022-09-04T14:39:06.459287Z",
"structure_string": "Fe3 Co1 Bi4 O12\n1.0\n5.655663 0.000000 0.000000\n2.648375 5.068360 0.000000\n2.396590 1.773396 9.212179\nFe Co Bi O\n3 1 4 12\ndirect\n0.897726 0.815881 0.356857 Fe\n0.154537 0.067136 0.609324 Fe\n0.438068 0.303166 0.853006 Fe\n0.661394 0.535287 0.111868 Co\n0.008405 0.012661 0.989838 Bi\n0.196922 0.271430 0.251421 Bi\n0.478014 0.547767 0.480600 Bi\n0.724115 0.745990 0.759899 Bi\n0.276537 0.633337 0.225543 O\n0.126235 0.338786 0.999779 O\n0.044270 0.411716 0.479178 O\n0.817347 0.153531 0.210641 O\n0.787334 0.618542 0.250935 O\n0.076838 0.895634 0.475062 O\n0.824639 0.104399 0.746403 O\n0.540481 0.908706 0.474060 O\n0.631837 0.850895 0.979088 O\n0.356127 0.636246 0.712879 O\n0.331742 0.105023 0.751658 O\n0.629431 0.397866 0.959959 O\n",
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"elements": [
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"formula_full": "Fe3 Co1 Bi4 O12",
"formula_reduced": "Fe3Co(BiO3)4",
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"spacegroup": 1
},
{
"id": "mp-764507",
"created_at": "2022-09-04T14:39:08.211186Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.229282 0.000000 0.000000\n0.117173 9.136873 0.000000\n0.242052 0.215081 10.093508\nLi Fe B O\n5 8 8 24\ndirect\n0.150934 0.173034 0.652871 Li\n0.330512 0.330120 0.404723 Li\n0.326943 0.324580 0.919325 Li\n0.825464 0.826309 0.415818 Li\n0.830204 0.825694 0.915436 Li\n0.174224 0.826944 0.632608 Fe\n0.165408 0.504848 0.132973 Fe\n0.323811 0.999107 0.881333 Fe\n0.350690 0.658048 0.376456 Fe\n0.658430 0.348822 0.630496 Fe\n0.666132 0.003913 0.134401 Fe\n0.846117 0.163883 0.377311 Fe\n0.815509 0.505588 0.878748 Fe\n0.153187 0.497176 0.624787 B\n0.168014 0.832950 0.127467 B\n0.338087 0.997521 0.382905 B\n0.330235 0.667357 0.879862 B\n0.673093 0.003390 0.626412 B\n0.667965 0.332683 0.125859 B\n0.835916 0.498306 0.373614 B\n0.824848 0.167858 0.877511 B\n0.098161 0.483056 0.334225 O\n0.088905 0.171342 0.858127 O\n0.177991 0.788379 0.834395 O\n0.210194 0.869252 0.423417 O\n0.221228 0.130580 0.387527 O\n0.203726 0.540436 0.923614 O\n0.283563 0.365985 0.605851 O\n0.324677 0.949149 0.090065 O\n0.267548 0.629315 0.586430 O\n0.274888 0.701259 0.167760 O\n0.407300 0.347772 0.118017 O\n0.409201 0.995506 0.660724 O\n0.596919 0.983982 0.339244 O\n0.586689 0.680038 0.881707 O\n0.674568 0.290053 0.851134 O\n0.702376 0.372263 0.409008 O\n0.725387 0.633271 0.377481 O\n0.707686 0.037364 0.922215 O\n0.825509 0.447859 0.090147 O\n0.817347 0.876505 0.620232 O\n0.783969 0.136099 0.595322 O\n0.775964 0.199423 0.165214 O\n0.908526 0.848697 0.116650 O\n0.909549 0.498192 0.675752 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 3.2777532155798497,
"density_atomic": 0.0933105460941877,
"volume": 482.26060058181406,
"volume_molar": 6.453869377124049,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.43405799,
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"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
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{
"id": "mp-1519550",
"created_at": "2022-09-04T14:39:08.212086Z",
"structure_string": "Sr2 Ni1 Bi1 O6\n1.0\n-0.000000 -4.081126 -4.081126\n4.081126 0.000000 -4.081126\n4.081126 -4.081126 0.000000\nSr Ni Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.000000 -0.000000 Bi\n0.743299 0.256701 0.256701 O\n0.256701 0.743299 0.743299 O\n0.743299 0.256701 0.743299 O\n0.256701 0.743299 0.256701 O\n0.743299 0.743299 0.256701 O\n0.256701 0.256701 0.743299 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Bi-Ni-O-Sr",
"density": 6.582570141036873,
"density_atomic": 0.07355801386872292,
"volume": 135.94711811885978,
"volume_molar": 8.1869268122812,
"formula_full": "Sr2 Ni1 Bi1 O6",
"formula_reduced": "Sr2NiBiO6",
"formula_anonymous": "ABC2D6",
"energy": -62.281841060000005,
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"spacegroup": 225
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{
"id": "mp-1226301",
"created_at": "2022-09-04T14:39:08.214484Z",
"structure_string": "Eu4 Mn2 Ge8 O24\n1.0\n7.178617 -7.197351 0.000000\n7.178617 7.197351 0.000000\n0.000000 0.000000 5.033748\nEu Mn Ge O\n4 2 8 24\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.750000 0.750000 0.500000 Eu\n0.250000 0.250000 0.500000 Eu\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.743925 0.473453 0.992382 Ge\n0.256075 0.526547 0.007618 Ge\n0.243925 0.973453 0.007618 Ge\n0.756075 0.026547 0.992382 Ge\n0.473453 0.743925 0.007618 Ge\n0.526547 0.256075 0.992382 Ge\n0.973453 0.243925 0.992382 Ge\n0.026547 0.756075 0.007618 Ge\n0.549849 0.659005 0.272277 O\n0.065387 0.324071 0.235951 O\n0.434613 0.175929 0.235951 O\n0.950151 0.840995 0.272277 O\n0.450151 0.340995 0.727723 O\n0.934613 0.675929 0.764049 O\n0.565387 0.824071 0.764049 O\n0.049849 0.159005 0.727723 O\n0.659005 0.549849 0.727723 O\n0.324071 0.065387 0.764049 O\n0.175929 0.434613 0.764049 O\n0.840995 0.950151 0.727723 O\n0.340995 0.450151 0.272277 O\n0.675929 0.934613 0.235951 O\n0.824071 0.565387 0.235951 O\n0.159005 0.049849 0.272277 O\n0.369751 0.630249 0.827749 O\n0.868164 0.368164 0.835194 O\n0.631836 0.131836 0.835194 O\n0.130249 0.869751 0.827749 O\n0.630249 0.369751 0.172251 O\n0.131836 0.631836 0.164806 O\n0.368164 0.868164 0.164806 O\n0.869751 0.130249 0.172251 O\n",
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"volume": 520.1575800390058,
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"formula_full": "Eu4 Mn2 Ge8 O24",
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{
"id": "mp-1183442",
"created_at": "2022-09-04T14:39:08.220450Z",
"structure_string": "Bi1 Pd2 Au1\n1.0\n0.000000 3.348941 3.348941\n3.348941 0.000000 3.348941\n3.348941 3.348941 0.000000\nBi Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Bi1 Pd2 Au1",
"formula_reduced": "BiPd2Au",
"formula_anonymous": "ABC2",
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{
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"structure_string": "Sm1 Y4 Se5\n1.0\n16.693003 -2.062771 0.000000\n16.693003 2.062771 0.000000\n16.438105 0.000000 3.563720\nSm Y Se\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.599772 0.599772 0.599772 Y\n0.200043 0.200043 0.200043 Y\n0.799957 0.799957 0.799957 Y\n0.400228 0.400228 0.400228 Y\n0.701341 0.701341 0.701341 Se\n0.100107 0.100107 0.100107 Se\n0.500000 0.500000 0.500000 Se\n0.298659 0.298659 0.298659 Se\n0.899893 0.899893 0.899893 Se\n",
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{
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"created_at": "2022-09-04T14:39:08.200951Z",
"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n-3.101784 3.146467 5.865309\n3.101784 -3.146467 5.865309\n3.101784 3.146467 -5.865309\nGa Ag Te Se\n2 2 2 2\ndirect\n0.134230 0.884230 0.250000 Ga\n0.365770 0.615770 0.750000 Ga\n0.629652 0.379652 0.250000 Ag\n0.870348 0.120348 0.750000 Ag\n0.250000 0.518021 0.268021 Te\n0.750000 0.981979 0.231979 Te\n0.469364 0.250000 0.719364 Se\n0.030636 0.750000 0.780636 Se\n",
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"formula_full": "Ga2 Ag2 Te2 Se2",
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{
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}