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{
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{
"id": "mp-1813181",
"created_at": "2022-09-04T14:42:25.381530Z",
"structure_string": "Ba2 Mg3 Tl2 Ni4 O12\n1.0\n3.719343 0.000000 -0.342488\n-0.031537 3.719209 -0.342488\n0.067717 0.068294 21.102229\nBa Mg Tl Ni O\n2 3 2 4 12\ndirect\n0.152378 0.152378 0.304754 Ba\n0.847622 0.847622 0.695246 Ba\n0.071802 0.071802 0.143605 Mg\n0.928198 0.928198 0.856395 Mg\n0.000000 0.000000 0.000000 Mg\n0.721947 0.721947 0.443894 Tl\n0.278053 0.278053 0.556106 Tl\n0.535315 0.535315 0.070630 Ni\n0.396780 0.396780 0.793559 Ni\n0.603221 0.603221 0.206441 Ni\n0.464685 0.464685 0.929370 Ni\n0.397776 0.897776 0.795552 O\n0.533682 0.033682 0.067364 O\n0.227017 0.227017 0.454035 O\n0.966318 0.466318 0.932636 O\n0.772983 0.772983 0.545965 O\n0.102224 0.602224 0.204448 O\n0.602224 0.102224 0.204448 O\n0.327356 0.327356 0.654713 O\n0.897776 0.397776 0.795552 O\n0.033682 0.533682 0.067364 O\n0.466318 0.966318 0.932636 O\n0.672644 0.672644 0.345287 O\n",
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"formula_reduced": "Ba2Mg3Tl2(NiO3)4",
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{
"id": "mp-1031676",
"created_at": "2022-09-04T14:42:27.579765Z",
"structure_string": "Sr1 Mg6 V1 O8\n1.0\n8.755330 0.000000 0.000000\n0.000000 4.497168 0.000000\n0.000000 0.000000 4.497168\nSr Mg V O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262045 0.000000 0.500000 Mg\n0.737955 0.000000 0.500000 Mg\n0.262045 0.500000 0.000000 Mg\n0.737955 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.256875 0.000000 0.000000 O\n0.743125 0.000000 0.000000 O\n0.273260 0.500000 0.500000 O\n0.726740 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"V",
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],
"chemical_system": "Mg-O-Sr-V",
"density": 3.8672567343569995,
"density_atomic": 0.09035854713026978,
"volume": 177.07234686866784,
"volume_molar": 6.664716234666644,
"formula_full": "Sr1 Mg6 V1 O8",
"formula_reduced": "SrMg6VO8",
"formula_anonymous": "ABC6D8",
"energy": -104.17536365,
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"updated_at": "2021-11-28T01:35:49.605000Z",
"spacegroup": 123
},
{
"id": "mp-1516907",
"created_at": "2022-09-04T14:42:20.988621Z",
"structure_string": "K1 Eu1 Bi1 Sb1 O6\n1.0\n-0.000000 -4.220860 -4.220860\n4.220860 0.000000 -4.220860\n4.220860 -4.220860 -0.000000\nK Eu Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.736921 0.263079 0.263079 O\n0.263079 0.736921 0.736921 O\n0.736921 0.263079 0.736921 O\n0.263079 0.736921 0.263079 O\n0.736921 0.736921 0.263079 O\n0.263079 0.263079 0.736921 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Eu-K-O-Sb",
"density": 6.821243150974053,
"density_atomic": 0.06649165793143359,
"volume": 150.39480607194412,
"volume_molar": 9.056986917381503,
"formula_full": "K1 Eu1 Bi1 Sb1 O6",
"formula_reduced": "KEuBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -69.83035286,
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"updated_at": "2021-11-28T01:35:40.713000Z",
"spacegroup": 216
},
{
"id": "mp-726216",
"created_at": "2022-09-04T14:42:25.365203Z",
"structure_string": "Na1 Ir1 N8 O12\n1.0\n0.000000 5.261902 5.261902\n5.261902 0.000000 5.261902\n5.261902 5.261902 0.000000\nNa Ir N O\n1 1 8 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.798940 0.798940 0.201060 N\n0.798940 0.201060 0.201060 N\n0.201060 0.798940 0.201060 N\n0.201060 0.201060 0.798940 N\n0.201060 0.798940 0.798940 N\n0.798940 0.201060 0.798940 N\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.640531 0.848722 0.359469 O\n0.848722 0.151278 0.359469 O\n0.151278 0.640531 0.359469 O\n0.359469 0.151278 0.640531 O\n0.151278 0.848722 0.640531 O\n0.848722 0.359469 0.640531 O\n0.151278 0.359469 0.848722 O\n0.640531 0.359469 0.151278 O\n0.848722 0.640531 0.151278 O\n0.359469 0.640531 0.848722 O\n0.359469 0.848722 0.151278 O\n0.640531 0.151278 0.848722 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ir",
"N",
"O"
],
"chemical_system": "Ir-N-Na-O",
"density": 2.9591705198262868,
"density_atomic": 0.07550303670756686,
"volume": 291.3790088365436,
"volume_molar": 7.976024571467951,
"formula_full": "Na1 Ir1 N8 O12",
"formula_reduced": "NaIr(N2O3)4",
"formula_anonymous": "ABC8D12",
"energy": -140.83505729,
"energy_per_atom": -6.401593513181819,
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"updated_at": "2021-11-28T01:35:45.299000Z",
"spacegroup": 202
},
{
"id": "mp-766564",
"created_at": "2022-09-04T14:42:20.908696Z",
"structure_string": "Li12 Fe3 Ni1 P4 C4 O28\n1.0\n8.471509 0.018061 0.000000\n0.804191 9.965220 0.000000\n0.000000 0.000000 6.438789\nLi Fe Ni P C O\n12 3 1 4 4 28\ndirect\n0.093114 0.381242 0.250000 Li\n0.096262 0.881729 0.250000 Li\n0.275097 0.122461 0.022432 Li\n0.275097 0.122461 0.477568 Li\n0.275664 0.625188 0.022985 Li\n0.275664 0.625188 0.477015 Li\n0.725363 0.377982 0.522157 Li\n0.725363 0.377982 0.977843 Li\n0.725058 0.874280 0.520744 Li\n0.725058 0.874280 0.979256 Li\n0.905947 0.119338 0.750000 Li\n0.904734 0.618404 0.750000 Li\n0.333838 0.395271 0.750000 Fe\n0.336227 0.891476 0.750000 Fe\n0.666809 0.106164 0.250000 Fe\n0.667113 0.604164 0.250000 Ni\n0.412990 0.361280 0.250000 P\n0.413355 0.858516 0.250000 P\n0.587525 0.140053 0.750000 P\n0.588309 0.640961 0.750000 P\n0.034510 0.350010 0.750000 C\n0.034807 0.851216 0.750000 C\n0.965913 0.149456 0.250000 C\n0.961439 0.648663 0.250000 C\n0.070973 0.473458 0.750000 O\n0.112446 0.179091 0.250000 O\n0.070986 0.974339 0.750000 O\n0.147925 0.253691 0.750000 O\n0.107042 0.679583 0.250000 O\n0.148600 0.754918 0.750000 O\n0.309584 0.414206 0.063010 O\n0.309584 0.414206 0.436990 O\n0.309597 0.910937 0.063007 O\n0.309597 0.910937 0.436993 O\n0.421243 0.088371 0.750000 O\n0.431359 0.205012 0.250000 O\n0.420364 0.592304 0.750000 O\n0.432782 0.701422 0.250000 O\n0.569805 0.296751 0.750000 O\n0.580171 0.413435 0.250000 O\n0.571772 0.797598 0.750000 O\n0.578889 0.911141 0.250000 O\n0.690795 0.087149 0.937289 O\n0.690795 0.087149 0.562711 O\n0.691015 0.587288 0.562009 O\n0.691015 0.587288 0.937991 O\n0.852154 0.245925 0.250000 O\n0.887737 0.320753 0.750000 O\n0.845344 0.743204 0.250000 O\n0.929327 0.026181 0.250000 O\n0.888253 0.820990 0.750000 O\n0.925588 0.524914 0.250000 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.8398408286713606,
"density_atomic": 0.09568111094530504,
"volume": 543.4719505893402,
"volume_molar": 6.293970356847637,
"formula_full": "Li12 Fe3 Ni1 P4 C4 O28",
"formula_reduced": "Li12Fe3NiP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -372.03676824,
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"updated_at": "2021-11-28T01:35:44.254000Z",
"spacegroup": 6
},
{
"id": "mp-1047187",
"created_at": "2022-09-04T14:42:27.580710Z",
"structure_string": "Mg2 Mn1 W1 O6\n1.0\n3.194618 4.554391 0.000000\n-3.194618 4.554391 0.000000\n0.000000 2.911769 4.442515\nMg Mn W O\n2 1 1 6\ndirect\n0.926518 0.658052 0.748066 Mg\n0.341948 0.073482 0.251934 Mg\n0.542932 0.457068 0.500000 Mn\n0.944886 0.055114 0.000000 W\n0.187694 0.306362 0.903898 O\n0.693638 0.812306 0.096102 O\n0.182731 0.892002 0.701619 O\n0.107998 0.817269 0.298381 O\n0.811497 0.372587 0.700310 O\n0.627413 0.188503 0.299690 O\n",
"nsites": 10,
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"elements": [
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"W",
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],
"chemical_system": "Mg-Mn-O-W",
"density": 4.9246507956091845,
"density_atomic": 0.07735561701063094,
"volume": 129.27309465614766,
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"formula_full": "Mg2 Mn1 W1 O6",
"formula_reduced": "Mg2MnWO6",
"formula_anonymous": "ABC2D6",
"energy": -79.53727667999999,
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"spacegroup": 5
},
{
"id": "mp-1227657",
"created_at": "2022-09-04T14:42:25.382706Z",
"structure_string": "Ca6 Mn2 O8\n1.0\n2.363513 -4.739545 -2.372542\n-2.374054 2.374059 -4.764190\n4.752112 4.752096 -0.000013\nCa Mn O\n6 2 8\ndirect\n0.000000 0.500000 0.249999 Ca\n0.999999 0.500000 0.750001 Ca\n0.496751 0.246028 0.374188 Ca\n0.496751 0.246029 0.874189 Ca\n0.503248 0.753972 0.625812 Ca\n0.503248 0.753971 0.125811 Ca\n0.000003 0.999998 0.500003 Mn\n0.000005 0.000005 0.999998 Mn\n0.759130 0.120249 0.689784 O\n0.759132 0.120248 0.189789 O\n0.240869 0.879751 0.310216 O\n0.240867 0.879752 0.810211 O\n0.249821 0.369547 0.562463 O\n0.249824 0.369551 0.062464 O\n0.750178 0.630453 0.437537 O\n0.750175 0.630449 0.937536 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 214.3457888634303,
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"formula_full": "Ca6 Mn2 O8",
"formula_reduced": "Ca3MnO4",
"formula_anonymous": "AB3C4",
"energy": -117.24777634,
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"updated_at": "2021-11-28T01:35:45.297000Z",
"spacegroup": 12
},
{
"id": "mp-755932",
"created_at": "2022-09-04T14:42:25.395494Z",
"structure_string": "Mn4 Cr4 O16\n1.0\n5.107688 0.000000 0.000000\n0.000000 6.356039 0.000000\n0.000000 0.000000 10.704068\nMn Cr O\n4 4 16\ndirect\n0.964381 0.250000 0.725811 Mn\n0.535619 0.250000 0.225811 Mn\n0.464381 0.750000 0.774189 Mn\n0.035619 0.750000 0.274189 Mn\n0.410532 0.250000 0.904492 Cr\n0.089468 0.250000 0.404492 Cr\n0.910532 0.750000 0.595508 Cr\n0.589468 0.750000 0.095508 Cr\n0.277389 0.041172 0.829639 O\n0.222611 0.041172 0.329639 O\n0.163882 0.250000 0.554933 O\n0.732677 0.250000 0.888102 O\n0.767323 0.250000 0.388102 O\n0.336118 0.250000 0.054933 O\n0.277389 0.458828 0.829639 O\n0.222611 0.458828 0.329639 O\n0.722611 0.541172 0.170361 O\n0.777389 0.541172 0.670361 O\n0.836118 0.750000 0.445067 O\n0.663882 0.750000 0.945067 O\n0.232677 0.750000 0.611898 O\n0.267323 0.750000 0.111898 O\n0.777389 0.958828 0.670361 O\n0.722611 0.958828 0.170361 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.2671723240084503,
"density_atomic": 0.06906395870171898,
"volume": 347.5039724214744,
"volume_molar": 8.719657652421986,
"formula_full": "Mn4 Cr4 O16",
"formula_reduced": "MnCrO4",
"formula_anonymous": "ABC4",
"energy": -198.18088925,
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"updated_at": "2021-11-28T01:35:44.463000Z",
"spacegroup": 62
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{
"id": "mp-13841",
"created_at": "2022-09-04T14:42:20.926247Z",
"structure_string": "Ir2 F8\n1.0\n0.000000 4.739224 4.864513\n2.979143 0.000000 4.864513\n2.979143 4.739224 0.000000\nIr F\n2 8\ndirect\n0.756882 0.243118 0.243118 Ir\n0.006882 0.493118 0.493118 Ir\n0.247084 0.074787 0.484355 F\n0.193774 0.484355 0.074787 F\n0.712596 0.468678 0.519062 F\n0.299664 0.519062 0.468678 F\n0.730938 0.950336 0.537404 F\n0.781322 0.537404 0.950336 F\n0.175213 0.002916 0.056226 F\n0.765645 0.056226 0.002916 F\n",
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"volume": 137.36242529243245,
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"formula_full": "Ir2 F8",
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"spacegroup": 43
},
{
"id": "mp-1221438",
"created_at": "2022-09-04T14:42:20.929439Z",
"structure_string": "Na2 Co6 O12\n1.0\n-4.236379 2.445863 0.016436\n-1.427665 0.824261 5.643256\n4.241505 7.346466 0.000004\nNa Co O\n2 6 12\ndirect\n0.000001 0.500000 0.166688 Na\n0.500000 0.500000 0.666689 Na\n0.500000 0.000000 0.166666 Co\n0.500000 0.000000 0.833843 Co\n0.500000 0.000000 0.499475 Co\n0.000000 0.000000 0.666668 Co\n0.000000 0.000000 0.333854 Co\n0.000000 0.000000 0.999462 Co\n0.780309 0.172317 0.166664 O\n0.280304 0.172313 0.666667 O\n0.219691 0.827683 0.166664 O\n0.719697 0.827686 0.666667 O\n0.272203 0.171618 0.999283 O\n0.772200 0.171609 0.499281 O\n0.272204 0.171607 0.334047 O\n0.772206 0.171600 0.834051 O\n0.727796 0.828393 0.334048 O\n0.227795 0.828399 0.834052 O\n0.727796 0.828383 0.999284 O\n0.227798 0.828392 0.499282 O\n",
"nsites": 20,
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"elements": [
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"density": 4.198953200002827,
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"volume": 233.94583217805686,
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"formula_full": "Na2 Co6 O12",
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"formula_anonymous": "AB3C6",
"energy": -132.1364176,
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{
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"formula_full": "Li24 Eu4 B12 O36",
"formula_reduced": "Li6Eu(BO3)3",
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{
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],
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"formula_full": "K1 Cd1 N3 O6",
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]
}