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{
"id": "mp-22773",
"created_at": "2022-09-04T14:48:30.924902Z",
"structure_string": "Cu2 W2 O8\n1.0\n4.733088 0.000000 0.000000\n0.293494 4.969397 0.000000\n0.696033 0.262067 5.879169\nCu W O\n2 2 8\ndirect\n0.501426 0.253038 0.339262 Cu\n0.498574 0.746962 0.660738 Cu\n0.991871 0.253145 0.829640 W\n0.008129 0.746855 0.170360 W\n0.749185 0.427292 0.646625 O\n0.250815 0.572708 0.353375 O\n0.783718 0.430487 0.119495 O\n0.216282 0.569513 0.880505 O\n0.270155 0.092228 0.616298 O\n0.729845 0.907772 0.383702 O\n0.215565 0.056424 0.090059 O\n0.784435 0.943576 0.909941 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-O-W",
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"density_atomic": 0.08677947711890183,
"volume": 138.2815430376248,
"volume_molar": 6.939590972354789,
"formula_full": "Cu2 W2 O8",
"formula_reduced": "CuWO4",
"formula_anonymous": "ABC4",
"energy": -94.10875596,
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"spacegroup": 2
},
{
"id": "mp-5061",
"created_at": "2022-09-04T14:48:30.919057Z",
"structure_string": "Li5 Re1 O6\n1.0\n4.410410 2.559097 0.000000\n-4.410410 2.559097 0.000000\n0.000000 1.750580 4.773249\nLi Re O\n5 1 6\ndirect\n0.333621 0.666379 0.000000 Li\n0.666379 0.333621 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.176295 0.823705 0.500000 Li\n0.823705 0.176295 0.500000 Li\n0.000000 0.000000 0.000000 Re\n0.922865 0.616929 0.233961 O\n0.616929 0.922865 0.233961 O\n0.383071 0.077135 0.766039 O\n0.077135 0.383071 0.766039 O\n0.772290 0.772290 0.774044 O\n0.227710 0.227710 0.225956 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Re",
"O"
],
"chemical_system": "Li-O-Re",
"density": 4.883970706974615,
"density_atomic": 0.11137082794377932,
"volume": 107.74814393997029,
"volume_molar": 5.4072874119603505,
"formula_full": "Li5 Re1 O6",
"formula_reduced": "Li5ReO6",
"formula_anonymous": "AB5C6",
"energy": -79.37756353,
"energy_per_atom": -6.614796960833334,
"energy_above_hull": null,
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"energy_uncorrected": -75.25556353,
"band_gap": 2.1583,
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"total_magnetization": 5.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.055000Z",
"spacegroup": 12
},
{
"id": "mp-1228290",
"created_at": "2022-09-04T14:48:30.918340Z",
"structure_string": "Ba6 Y1 Cu3 O11\n1.0\n0.000000 -4.141413 0.000000\n8.202916 0.000000 -0.000287\n-2.051057 -2.070706 10.788598\nBa Y Cu O\n6 1 3 11\ndirect\n0.500700 0.251990 0.998600 Ba\n0.500546 0.747473 0.998907 Ba\n0.312443 0.342149 0.375115 Ba\n0.312499 0.845727 0.375003 Ba\n0.684085 0.656381 0.631829 Ba\n0.680797 0.161242 0.638405 Ba\n0.904335 0.048079 0.191329 Y\n0.098296 0.949817 0.803408 Cu\n0.095691 0.453314 0.808618 Cu\n0.901357 0.549405 0.197285 Cu\n0.185063 0.410320 0.629873 O\n0.186385 0.904313 0.627229 O\n0.807213 0.596163 0.385573 O\n0.798670 0.100823 0.402661 O\n0.007373 0.497116 0.985253 O\n0.012804 0.992404 0.974393 O\n0.095776 0.199059 0.808448 O\n0.097305 0.704356 0.805390 O\n0.904711 0.771717 0.190579 O\n0.904703 0.323661 0.190595 O\n0.409247 0.044491 0.181506 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Y",
"density": 5.797092154483848,
"density_atomic": 0.05729811910919174,
"volume": 366.50417721357957,
"volume_molar": 10.510189258610287,
"formula_full": "Ba6 Y1 Cu3 O11",
"formula_reduced": "Ba6YCu3O11",
"formula_anonymous": "AB3C6D11",
"energy": -135.67709867,
"energy_per_atom": -6.460814222380952,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -128.12009867,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.323000Z",
"spacegroup": 8
},
{
"id": "mp-1192721",
"created_at": "2022-09-04T14:48:30.918249Z",
"structure_string": "La12 Ir4 Br12\n1.0\n-6.130126 6.130126 6.130126\n6.130126 -6.130126 6.130126\n6.130126 6.130126 -6.130126\nLa Ir Br\n12 4 12\ndirect\n0.265917 0.750000 0.234083 La\n0.484083 0.750000 0.015917 La\n0.234083 0.468166 0.484083 La\n0.015917 0.031834 0.265917 La\n0.234083 0.265917 0.750000 La\n0.015917 0.484083 0.750000 La\n0.484083 0.234083 0.468166 La\n0.265917 0.015917 0.031834 La\n0.750000 0.234083 0.265917 La\n0.750000 0.015917 0.484083 La\n0.468166 0.484083 0.234083 La\n0.031834 0.265917 0.015917 La\n0.500000 0.000000 0.250000 Ir\n0.250000 0.500000 0.000000 Ir\n0.000000 0.250000 0.500000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.993774 0.506226 Br\n0.512452 0.506226 0.756226 Br\n0.250000 0.756226 0.743774 Br\n0.987548 0.743774 0.993774 Br\n0.993774 0.506226 0.250000 Br\n0.743774 0.993774 0.987548 Br\n0.756226 0.743774 0.250000 Br\n0.506226 0.756226 0.512452 Br\n0.506226 0.250000 0.993774 Br\n0.756226 0.512452 0.506226 Br\n0.743774 0.250000 0.756226 Br\n0.993774 0.987548 0.743774 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-La",
"density": 6.117403968713037,
"density_atomic": 0.030387140677132194,
"volume": 921.4424054406463,
"volume_molar": 19.81805667070201,
"formula_full": "La12 Ir4 Br12",
"formula_reduced": "La3IrBr3",
"formula_anonymous": "AB3C3",
"energy": -163.52249379999998,
"energy_per_atom": -5.8400890642857135,
"energy_above_hull": null,
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"energy_uncorrected": -157.1144938,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0094477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.581000Z",
"spacegroup": 214
},
{
"id": "mp-1246759",
"created_at": "2022-09-04T14:48:30.916855Z",
"structure_string": "La1 Mg2 Mn3 S8\n1.0\n6.543700 0.098844 3.937388\n2.275741 6.134566 3.935295\n0.139715 0.096118 7.632941\nLa Mg Mn S\n1 2 3 8\ndirect\n0.499968 0.500056 0.499942 La\n0.876045 0.876002 0.875790 Mg\n0.123962 0.124085 0.124164 Mg\n0.500204 0.499854 0.000385 Mn\n0.999967 0.500022 0.499965 Mn\n0.499951 0.999871 0.499969 Mn\n0.744062 0.744405 0.743904 S\n0.238346 0.238405 0.718670 S\n0.238122 0.718781 0.238457 S\n0.719155 0.238212 0.238464 S\n0.761800 0.281294 0.761472 S\n0.280873 0.761759 0.761504 S\n0.255914 0.255608 0.256064 S\n0.761637 0.761642 0.281252 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"La",
"Mg",
"Mn",
"S"
],
"chemical_system": "La-Mg-Mn-S",
"density": 3.372804234730938,
"density_atomic": 0.04670464163361035,
"volume": 299.75607370735275,
"volume_molar": 12.894094782361524,
"formula_full": "La1 Mg2 Mn3 S8",
"formula_reduced": "LaMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -86.37353348,
"energy_per_atom": -6.169538105714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -82.34953348,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.0006177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.224000Z",
"spacegroup": 166
},
{
"id": "mp-7748",
"created_at": "2022-09-04T14:48:30.916824Z",
"structure_string": "Na1 Al1 O2\n1.0\n5.427771 -1.449922 0.000000\n5.427771 1.449922 0.000000\n5.040453 0.000000 2.481291\nNa Al O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.770492 0.770492 0.770492 O\n0.229508 0.229508 0.229508 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 3.4852244516514785,
"density_atomic": 0.10242032261818318,
"volume": 39.05474907467105,
"volume_molar": 5.87982990685372,
"formula_full": "Na1 Al1 O2",
"formula_reduced": "NaAlO2",
"formula_anonymous": "ABC2",
"energy": -26.43968483,
"energy_per_atom": -6.6099212075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -25.06568483,
"band_gap": 4.7292000000000005,
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"total_magnetization": 3.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.941000Z",
"spacegroup": 166
},
{
"id": "mp-1069461",
"created_at": "2022-09-04T14:48:30.916625Z",
"structure_string": "Ho1 Si3 Ir1\n1.0\n-2.090792 2.090792 4.916456\n2.090792 -2.090792 4.916456\n2.090792 2.090792 -4.916456\nHo Si Ir\n1 3 1\ndirect\n0.997389 0.997389 0.000000 Ho\n0.414749 0.414749 0.000000 Si\n0.265049 0.765049 0.500000 Si\n0.765049 0.265049 0.500000 Si\n0.651764 0.651764 0.000000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Ir"
],
"chemical_system": "Ho-Ir-Si",
"density": 8.526118753550328,
"density_atomic": 0.058161580124181676,
"volume": 85.96740304036486,
"volume_molar": 10.354156037614583,
"formula_full": "Ho1 Si3 Ir1",
"formula_reduced": "HoSi3Ir",
"formula_anonymous": "ABC3",
"energy": -33.54893626,
"energy_per_atom": -6.709787252,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -33.54893626,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:46.983000Z",
"spacegroup": 107
},
{
"id": "mp-1233200",
"created_at": "2022-09-04T14:48:30.916404Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.293561 0.318302 -0.055040\n-0.416397 4.698951 -6.507526\n0.287881 -4.656235 -3.236412\nMg Mn O F\n1 6 4 8\ndirect\n0.027146 0.167611 0.699721 Mg\n0.498155 0.997431 0.522333 Mn\n0.530613 0.670141 0.141372 Mn\n0.502770 0.353522 0.823060 Mn\n0.962697 0.685326 0.658585 Mn\n0.041102 0.366548 0.289225 Mn\n0.909060 0.918995 0.136531 Mn\n0.748437 0.761088 0.897406 O\n0.731819 0.787431 0.404459 O\n0.687713 0.455281 0.125032 O\n0.314822 0.236580 0.539439 O\n0.846368 0.409249 0.642882 F\n0.840027 0.121033 0.372398 F\n0.733257 0.106941 0.855640 F\n0.249608 0.586852 0.892768 F\n0.304968 0.890742 0.181427 F\n0.193215 0.598244 0.404894 F\n0.197016 0.237088 0.005685 F\n0.167314 0.924894 0.688394 F\n",
"nsites": 19,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.945786473553448,
"density_atomic": 0.07921832156968563,
"volume": 239.84350619302575,
"volume_molar": 7.601954498243857,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -141.22308275,
"energy_per_atom": -7.432793828947369,
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"updated_at": "2021-11-28T01:39:59.013000Z",
"spacegroup": 1
},
{
"id": "mp-1520676",
"created_at": "2022-09-04T14:48:30.916264Z",
"structure_string": "Ba4 Sr4 Tb4 Ce4 O24\n1.0\n8.777314 0.000000 0.000000\n0.000000 8.773478 0.000000\n0.000000 0.000000 8.771743\nBa Sr Tb Ce O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.246589 0.249788 0.248875 Tb\n0.753411 0.750212 0.248875 Tb\n0.753411 0.249788 0.751125 Tb\n0.246589 0.750212 0.751125 Tb\n0.753260 0.750707 0.749629 Ce\n0.246740 0.249293 0.749629 Ce\n0.246740 0.750707 0.250371 Ce\n0.753260 0.249293 0.250371 Ce\n0.997452 0.202147 0.289944 O\n0.002548 0.797853 0.289944 O\n0.002548 0.202147 0.710056 O\n0.997452 0.797853 0.710056 O\n0.286885 0.997658 0.203700 O\n0.286885 0.002342 0.796300 O\n0.713115 0.002342 0.203700 O\n0.713115 0.997658 0.796300 O\n0.203330 0.290776 0.997135 O\n0.796670 0.290776 0.002865 O\n0.203330 0.709224 0.002865 O\n0.796670 0.709224 0.997135 O\n0.502692 0.282906 0.222797 O\n0.497308 0.717094 0.222797 O\n0.497308 0.282906 0.777203 O\n0.502692 0.717094 0.777203 O\n0.209886 0.502286 0.291894 O\n0.209886 0.497714 0.708106 O\n0.790114 0.497714 0.291894 O\n0.790114 0.502286 0.708106 O\n0.281305 0.219537 0.502232 O\n0.718695 0.219537 0.497768 O\n0.281305 0.780463 0.497768 O\n0.718695 0.780463 0.502232 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Tb",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-Tb",
"density": 6.096362324078474,
"density_atomic": 0.059216217902534854,
"volume": 675.4906243056048,
"volume_molar": 10.169749054071573,
"formula_full": "Ba4 Sr4 Tb4 Ce4 O24",
"formula_reduced": "BaSrTbCeO6",
"formula_anonymous": "ABCDE6",
"energy": -309.8003586,
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"updated_at": "2021-11-28T01:39:57.643000Z",
"spacegroup": 16
},
{
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