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{
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"results": [
{
"id": "mp-15588",
"created_at": "2022-09-04T14:46:04.929499Z",
"structure_string": "Ce2 B4 Ru4\n1.0\n0.000000 4.480910 5.004829\n3.290843 0.000000 5.004829\n3.290843 4.480910 0.000000\nCe B Ru\n2 4 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.566344 0.933656 0.566344 B\n0.933656 0.566344 0.933656 B\n0.316344 0.683656 0.316344 B\n0.683656 0.316344 0.683656 B\n0.611940 0.611940 0.888060 Ru\n0.888060 0.888060 0.611940 Ru\n0.361940 0.361940 0.638060 Ru\n0.638060 0.638060 0.361940 Ru\n",
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{
"id": "mp-28866",
"created_at": "2022-09-04T14:46:04.929935Z",
"structure_string": "Te2 Os1 Cl12\n1.0\n6.771009 0.000000 0.000000\n3.274381 6.360487 0.000000\n2.802872 2.551760 10.644526\nTe Os Cl\n2 1 12\ndirect\n0.738442 0.744063 0.760415 Te\n0.261558 0.255937 0.239585 Te\n0.000000 0.000000 0.000000 Os\n0.028183 0.684907 0.591570 Cl\n0.971817 0.315093 0.408430 Cl\n0.573016 0.567109 0.699791 Cl\n0.389905 0.801823 0.982262 Cl\n0.610095 0.198177 0.017738 Cl\n0.009138 0.037694 0.196936 Cl\n0.990862 0.962306 0.803064 Cl\n0.051958 0.319442 0.903785 Cl\n0.948042 0.680558 0.096215 Cl\n0.484929 0.909964 0.349972 Cl\n0.515071 0.090036 0.650028 Cl\n0.426984 0.432891 0.300209 Cl\n",
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"elements": [
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"formula_full": "Te2 Os1 Cl12",
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"spacegroup": 2
},
{
"id": "mp-775967",
"created_at": "2022-09-04T14:46:04.765257Z",
"structure_string": "Mn3 Nb1 Cr2 P6 O24\n1.0\n7.355233 -4.382239 0.000000\n7.355233 4.382239 0.000000\n4.744300 0.000000 7.127067\nMn Nb Cr P O\n3 1 2 6 24\ndirect\n0.149178 0.149178 0.149178 Mn\n0.352817 0.352817 0.352817 Mn\n0.646545 0.646545 0.646545 Mn\n0.853445 0.853445 0.853445 Nb\n0.002756 0.002756 0.002756 Cr\n0.501500 0.501500 0.501500 Cr\n0.442722 0.748036 0.054054 P\n0.547995 0.254437 0.946540 P\n0.946540 0.547995 0.254437 P\n0.254437 0.946540 0.547995 P\n0.748036 0.054054 0.442722 P\n0.054054 0.442722 0.748036 P\n0.321225 0.094642 0.518409 O\n0.518409 0.321225 0.094642 O\n0.904153 0.070006 0.246777 O\n0.094642 0.518409 0.321225 O\n0.828377 0.987185 0.607216 O\n0.603644 0.250347 0.446551 O\n0.070006 0.246777 0.904153 O\n0.250347 0.446551 0.603644 O\n0.402576 0.174921 0.988684 O\n0.446551 0.603644 0.250347 O\n0.754952 0.094004 0.927299 O\n0.988684 0.402576 0.174921 O\n0.987185 0.607216 0.828377 O\n0.246777 0.904153 0.070006 O\n0.567188 0.401462 0.744199 O\n0.607216 0.828377 0.987185 O\n0.744199 0.567188 0.401462 O\n0.927299 0.754952 0.094004 O\n0.401462 0.744199 0.567188 O\n0.174921 0.988684 0.402576 O\n0.902810 0.485694 0.677652 O\n0.094004 0.927299 0.754952 O\n0.485694 0.677652 0.902810 O\n0.677652 0.902810 0.485694 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.3668028598706377,
"density_atomic": 0.07835544277633597,
"volume": 459.44479061603,
"volume_molar": 7.685670001495722,
"formula_full": "Mn3 Nb1 Cr2 P6 O24",
"formula_reduced": "Mn3NbCr2(PO4)6",
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"energy": -299.40122965,
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"spacegroup": 146
},
{
"id": "mp-770327",
"created_at": "2022-09-04T14:46:04.769212Z",
"structure_string": "Li4 Ti3 Fe3 Co2 O16\n1.0\n2.979029 5.130480 0.000000\n-2.979029 5.130480 0.000000\n0.000000 0.135391 9.619259\nLi Ti Fe Co O\n4 3 3 2 16\ndirect\n0.664682 0.664682 0.892123 Li\n0.999075 0.999075 0.993589 Li\n0.002141 0.002141 0.496968 Li\n0.330996 0.330996 0.396108 Li\n0.828077 0.339506 0.214242 Ti\n0.339506 0.828077 0.214242 Ti\n0.171313 0.171313 0.717492 Ti\n0.830489 0.830489 0.216175 Fe\n0.659779 0.170234 0.711515 Fe\n0.170234 0.659779 0.711515 Fe\n0.675664 0.675664 0.491598 Co\n0.337105 0.337105 0.988282 Co\n0.833735 0.332130 0.600617 O\n0.518299 0.518299 0.332890 O\n0.664086 0.664086 0.103946 O\n0.003351 0.003351 0.312038 O\n0.999919 0.999919 0.806515 O\n0.332130 0.833735 0.600617 O\n0.955608 0.514506 0.341177 O\n0.514506 0.955608 0.341177 O\n0.169180 0.169180 0.103724 O\n0.833751 0.833751 0.593929 O\n0.475516 0.035923 0.836793 O\n0.035923 0.475516 0.836793 O\n0.328855 0.328855 0.601426 O\n0.676282 0.171072 0.104474 O\n0.475972 0.475972 0.843705 O\n0.171072 0.676282 0.104474 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O-Ti",
"density": 4.025187513548067,
"density_atomic": 0.09522559334861164,
"volume": 294.0385983996416,
"volume_molar": 6.3240779586991165,
"formula_full": "Li4 Ti3 Fe3 Co2 O16",
"formula_reduced": "Li4Ti3Fe3(CoO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.66848121,
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"updated_at": "2021-11-28T01:37:20.014000Z",
"spacegroup": 8
},
{
"id": "mp-1097111",
"created_at": "2022-09-04T14:46:05.077376Z",
"structure_string": "Na1 Y1 Tl2\n1.0\n-6.250238 6.610890 9.348702\n6.250238 -6.610890 9.348702\n6.250238 6.610890 -9.348702\nNa Y Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Y\n0.000000 0.251198 0.251198 Tl\n0.000000 0.748802 0.748802 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Na-Tl-Y",
"density": 0.5595480274273745,
"density_atomic": 0.002588762433327504,
"volume": 1545.1398508045177,
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"formula_full": "Na1 Y1 Tl2",
"formula_reduced": "NaYTl2",
"formula_anonymous": "ABC2",
"energy": -6.91756964,
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"updated_at": "2021-11-28T01:37:20.022000Z",
"spacegroup": 71
},
{
"id": "mp-1074292",
"created_at": "2022-09-04T14:46:05.106255Z",
"structure_string": "Mg8 Si6\n1.0\n6.783865 0.000000 0.000000\n1.526298 6.652134 0.000000\n2.941657 2.606375 6.301200\nMg Si\n8 6\ndirect\n0.819924 0.684188 0.454781 Mg\n0.647889 0.803355 0.001713 Mg\n0.212243 0.456661 0.179399 Mg\n0.487054 0.108691 0.460355 Mg\n0.149561 0.758894 0.628976 Mg\n0.468137 0.330826 0.741597 Mg\n0.742293 0.350039 0.964758 Mg\n0.142566 0.972445 0.954499 Mg\n0.883741 0.128555 0.679571 Si\n0.767470 0.429423 0.282013 Si\n0.362121 0.057044 0.178392 Si\n0.462217 0.710320 0.785610 Si\n0.131900 0.374332 0.606756 Si\n0.972924 0.085357 0.331480 Si\n",
"nsites": 14,
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"elements": [
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"density": 2.119522531746178,
"density_atomic": 0.04923416598956134,
"volume": 284.35538042765444,
"volume_molar": 12.231629477133456,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.75572977,
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},
{
"id": "mp-1112215",
"created_at": "2022-09-04T14:46:05.109722Z",
"structure_string": "K2 Tm1 Cu1 Cl6\n1.0\n0.000000 5.142632 5.142632\n5.142632 0.000000 5.142632\n5.142632 5.142632 0.000000\nK Tm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Cu\n0.747646 0.252354 0.252354 Cl\n0.252354 0.252354 0.747646 Cl\n0.252354 0.747646 0.747646 Cl\n0.252354 0.747646 0.252354 Cl\n0.747646 0.252354 0.747646 Cl\n0.747646 0.747646 0.252354 Cl\n",
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"formula_full": "K2 Tm1 Cu1 Cl6",
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"updated_at": "2021-11-28T01:37:15.702000Z",
"spacegroup": 225
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{
"id": "mp-766689",
"created_at": "2022-09-04T14:46:05.111331Z",
"structure_string": "V8 Si16 O48\n1.0\n5.327992 0.000000 0.000000\n0.000000 8.819611 0.000000\n0.000000 0.000000 17.992612\nV Si O\n8 16 48\ndirect\n0.620842 0.645813 0.125864 V\n0.120842 0.854187 0.125864 V\n0.120842 0.354187 0.374136 V\n0.620842 0.145813 0.374136 V\n0.379158 0.854187 0.625864 V\n0.879158 0.645813 0.625864 V\n0.379158 0.354187 0.874136 V\n0.879158 0.145813 0.874136 V\n0.696794 0.332979 0.025209 Si\n0.196794 0.167021 0.025209 Si\n0.449383 0.334846 0.223724 Si\n0.949383 0.165154 0.223724 Si\n0.449383 0.834846 0.276276 Si\n0.949383 0.665154 0.276276 Si\n0.696794 0.832979 0.474791 Si\n0.196794 0.667021 0.474791 Si\n0.803206 0.332979 0.525209 Si\n0.303206 0.167021 0.525209 Si\n0.050617 0.334846 0.723724 Si\n0.550617 0.165154 0.723724 Si\n0.050617 0.834846 0.776276 Si\n0.550617 0.665154 0.776276 Si\n0.803206 0.832979 0.974791 Si\n0.303206 0.667021 0.974791 Si\n0.929664 0.231423 0.055094 O\n0.429664 0.268577 0.055094 O\n0.806880 0.816279 0.067078 O\n0.306880 0.683721 0.067078 O\n0.730392 0.504350 0.057503 O\n0.230392 0.995650 0.057503 O\n0.436370 0.818863 0.183538 O\n0.936370 0.681137 0.183538 O\n0.994304 0.993627 0.193839 O\n0.494304 0.506373 0.193839 O\n0.681919 0.231189 0.194555 O\n0.181919 0.268811 0.194555 O\n0.181919 0.768811 0.305445 O\n0.681919 0.731189 0.305445 O\n0.994304 0.493627 0.306161 O\n0.494304 0.006373 0.306161 O\n0.436370 0.318863 0.316462 O\n0.936370 0.181137 0.316462 O\n0.730392 0.004350 0.442497 O\n0.230392 0.495650 0.442497 O\n0.806880 0.316279 0.432922 O\n0.306880 0.183721 0.432922 O\n0.429664 0.768577 0.444906 O\n0.929664 0.731423 0.444906 O\n0.070336 0.268577 0.555094 O\n0.570336 0.231423 0.555094 O\n0.693120 0.816279 0.567078 O\n0.193120 0.683721 0.567078 O\n0.769608 0.504350 0.557503 O\n0.269608 0.995650 0.557503 O\n0.063630 0.818863 0.683538 O\n0.563630 0.681137 0.683538 O\n0.505696 0.993627 0.693839 O\n0.005696 0.506373 0.693839 O\n0.318081 0.268811 0.694555 O\n0.818081 0.231189 0.694555 O\n0.318081 0.768811 0.805445 O\n0.818081 0.731189 0.805445 O\n0.505696 0.493627 0.806161 O\n0.005696 0.006373 0.806161 O\n0.063630 0.318863 0.816462 O\n0.563630 0.181137 0.816462 O\n0.769608 0.004350 0.942497 O\n0.269608 0.495650 0.942497 O\n0.693120 0.316279 0.932922 O\n0.193120 0.183721 0.932922 O\n0.070336 0.768577 0.944906 O\n0.570336 0.731423 0.944906 O\n",
"nsites": 72,
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"volume": 845.4875351651201,
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"formula_full": "V8 Si16 O48",
"formula_reduced": "V(SiO3)2",
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"energy": -607.9405059100001,
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{
"id": "mp-1044387",
"created_at": "2022-09-04T14:46:05.113736Z",
"structure_string": "Mg4 Fe12 O28\n1.0\n5.305162 0.000000 0.000000\n0.000000 10.348326 0.000000\n0.000000 0.000000 10.357485\nMg Fe O\n4 12 28\ndirect\n0.341723 0.091685 0.250000 Mg\n0.841723 0.408315 0.750000 Mg\n0.658277 0.908315 0.750000 Mg\n0.158277 0.591685 0.250000 Mg\n0.700350 0.681601 0.973125 Fe\n0.200350 0.818399 0.026875 Fe\n0.299650 0.318399 0.473125 Fe\n0.799650 0.181601 0.526875 Fe\n0.684678 0.775006 0.250000 Fe\n0.184678 0.724994 0.750000 Fe\n0.315322 0.224994 0.750000 Fe\n0.815322 0.275006 0.250000 Fe\n0.200350 0.818399 0.473125 Fe\n0.700350 0.681601 0.526875 Fe\n0.799650 0.181601 0.973125 Fe\n0.299650 0.318399 0.026875 Fe\n0.061217 0.281505 0.877133 O\n0.561217 0.218495 0.122867 O\n0.938783 0.718495 0.377133 O\n0.438783 0.781505 0.622867 O\n0.938783 0.718495 0.122867 O\n0.438783 0.781505 0.877133 O\n0.061217 0.281505 0.622867 O\n0.561217 0.218495 0.377133 O\n0.548912 0.292160 0.880606 O\n0.048912 0.207840 0.119394 O\n0.451088 0.707840 0.380606 O\n0.951088 0.792160 0.619394 O\n0.451088 0.707840 0.119394 O\n0.951088 0.792160 0.880606 O\n0.548912 0.292160 0.619394 O\n0.048912 0.207840 0.380606 O\n0.879476 0.449289 0.250000 O\n0.379476 0.050711 0.750000 O\n0.120524 0.550711 0.750000 O\n0.620524 0.949289 0.250000 O\n0.755488 0.026690 0.603023 O\n0.255488 0.473310 0.396977 O\n0.244512 0.973310 0.103023 O\n0.744512 0.526690 0.896977 O\n0.244512 0.973310 0.396977 O\n0.744512 0.526690 0.603023 O\n0.755488 0.026690 0.896977 O\n0.255488 0.473310 0.103023 O\n",
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