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{
"id": "mp-1210524",
"created_at": "2022-09-04T14:48:08.655968Z",
"structure_string": "Lu10 Sb2 Pt4\n1.0\n-3.785530 3.785530 6.775953\n3.785530 -3.785530 6.775953\n3.785530 3.785530 -6.775953\nLu Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.798557 0.298557 0.820431 Lu\n0.201443 0.701443 0.179569 Lu\n0.478126 0.978126 0.179569 Lu\n0.298557 0.478126 0.500000 Lu\n0.021874 0.201443 0.500000 Lu\n0.521874 0.021874 0.820431 Lu\n0.701443 0.521874 0.500000 Lu\n0.978126 0.798557 0.500000 Lu\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.136927 0.636927 0.773853 Pt\n0.863073 0.363073 0.226147 Pt\n0.636927 0.863073 0.500000 Pt\n0.363073 0.136927 0.500000 Pt\n",
"nsites": 16,
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"elements": [
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"spacegroup": 140
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{
"id": "mp-23945",
"created_at": "2022-09-04T14:48:07.739532Z",
"structure_string": "K2 Li4 H6 O6\n1.0\n5.528519 0.000000 0.000000\n0.000000 5.677722 0.000000\n0.000000 0.817767 7.321481\nK Li H O\n2 4 6 6\ndirect\n0.250000 0.767063 0.486950 K\n0.750000 0.232937 0.513050 K\n0.549355 0.609042 0.847573 Li\n0.950645 0.609042 0.847573 Li\n0.450645 0.390958 0.152427 Li\n0.049355 0.390958 0.152427 Li\n0.250000 0.213609 0.828078 H\n0.750000 0.786391 0.171922 H\n0.250000 0.090025 0.800998 H\n0.750000 0.909975 0.199002 H\n0.750000 0.230163 0.984413 H\n0.250000 0.769837 0.015587 H\n0.750000 0.854698 0.744022 O\n0.250000 0.145302 0.255978 O\n0.750000 0.646057 0.627758 O\n0.750000 0.388595 0.023400 O\n0.250000 0.353943 0.372242 O\n0.250000 0.611405 0.976600 O\n",
"nsites": 18,
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"elements": [
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"H",
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],
"chemical_system": "H-K-Li-O",
"density": 1.5029351790322123,
"density_atomic": 0.07832323821212853,
"volume": 229.81685143366124,
"volume_molar": 7.688830157519531,
"formula_full": "K2 Li4 H6 O6",
"formula_reduced": "KLi2(HO)3",
"formula_anonymous": "AB2C3D3",
"energy": -82.1062131,
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"band_gap": 2.796,
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"updated_at": "2021-11-28T01:38:26.385000Z",
"spacegroup": 11
},
{
"id": "mp-1179677",
"created_at": "2022-09-04T14:48:04.835424Z",
"structure_string": "Re2 Cl5 O4\n1.0\n5.980840 0.000000 0.000000\n-0.379303 6.685756 0.000000\n-2.832640 -2.731057 8.360415\nRe Cl O\n2 5 4\ndirect\n0.868301 0.444526 0.430379 Re\n0.983298 0.003274 0.999960 Re\n0.234348 0.977564 0.234830 Cl\n0.669960 0.119789 0.847941 Cl\n0.706169 0.773199 0.021030 Cl\n0.195410 0.329366 0.062882 Cl\n0.105659 0.339950 0.622965 Cl\n0.597100 0.467134 0.457157 O\n0.990471 0.686822 0.436207 O\n0.827336 0.263880 0.245292 O\n0.084847 0.850995 0.862256 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Re",
"Cl",
"O"
],
"chemical_system": "Cl-O-Re",
"density": 3.0482327039597115,
"density_atomic": 0.03290426107286312,
"volume": 334.3032069810541,
"volume_molar": 18.302008808721112,
"formula_full": "Re2 Cl5 O4",
"formula_reduced": "Re2Cl5O4",
"formula_anonymous": "A2B4C5",
"energy": -71.38013578,
"energy_per_atom": -6.489103252727273,
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"band_gap": 0.7309999999999999,
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"updated_at": "2021-11-28T01:38:26.388000Z",
"spacegroup": 1
},
{
"id": "mp-1521945",
"created_at": "2022-09-04T14:47:59.575983Z",
"structure_string": "Sr2 Sm1 Mn1 O6\n1.0\n0.000000 -4.159678 -4.159678\n4.159678 -0.000000 -4.159678\n4.159678 -4.159678 0.000000\nSr Sm Mn 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 Sm\n0.000000 -0.000000 -0.000000 Mn\n0.770540 0.229460 0.229460 O\n0.229460 0.770540 0.770540 O\n0.770540 0.229460 0.770540 O\n0.229460 0.770540 0.229460 O\n0.770540 0.770540 0.229460 O\n0.229460 0.229460 0.770540 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Sm-Sr",
"density": 5.497107878752223,
"density_atomic": 0.06946897076913518,
"volume": 143.94916016868592,
"volume_molar": 8.668821048196119,
"formula_full": "Sr2 Sm1 Mn1 O6",
"formula_reduced": "Sr2SmMnO6",
"formula_anonymous": "ABC2D6",
"energy": -74.52422813000001,
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"updated_at": "2021-11-28T01:38:26.400000Z",
"spacegroup": 225
},
{
"id": "mp-1213137",
"created_at": "2022-09-04T14:48:11.407506Z",
"structure_string": "Cs2 K4 La2 V4 O16\n1.0\n6.096408 0.000000 0.000000\n0.000000 7.965062 0.000000\n0.000000 0.202140 10.200742\nCs K La V O\n2 4 2 4 16\ndirect\n0.250000 0.874705 0.409215 Cs\n0.750000 0.125295 0.590785 Cs\n0.250000 0.003560 0.809731 K\n0.750000 0.996440 0.190269 K\n0.250000 0.304286 0.080895 K\n0.750000 0.695714 0.919105 K\n0.250000 0.505729 0.711516 La\n0.750000 0.494271 0.288484 La\n0.250000 0.734832 0.083840 V\n0.750000 0.265168 0.916160 V\n0.250000 0.313575 0.422138 V\n0.750000 0.686425 0.577862 V\n0.250000 0.950202 0.090228 O\n0.750000 0.049798 0.909772 O\n0.250000 0.524469 0.454237 O\n0.750000 0.475531 0.545763 O\n0.250000 0.672820 0.920583 O\n0.750000 0.327180 0.079417 O\n0.488008 0.657403 0.162269 O\n0.511992 0.342597 0.837731 O\n0.988008 0.342597 0.837731 O\n0.011992 0.657403 0.162269 O\n0.486203 0.260885 0.333571 O\n0.513797 0.739115 0.666429 O\n0.986203 0.739115 0.666429 O\n0.013797 0.260885 0.333571 O\n0.250000 0.222812 0.579550 O\n0.750000 0.777188 0.420450 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"K",
"La",
"V",
"O"
],
"chemical_system": "Cs-K-La-O-V",
"density": 3.888002721764221,
"density_atomic": 0.05652793008240152,
"volume": 495.33036074705063,
"volume_molar": 10.653389839715421,
"formula_full": "Cs2 K4 La2 V4 O16",
"formula_reduced": "CsK2LaV2O8",
"formula_anonymous": "ABC2D2E8",
"energy": -207.78011494,
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"energy_uncorrected": -189.98811494,
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"updated_at": "2021-11-28T01:38:26.404000Z",
"spacegroup": 11
},
{
"id": "mp-7002",
"created_at": "2022-09-04T14:48:03.480694Z",
"structure_string": "Na1 Ti1 O2\n1.0\n5.561451 -1.518681 0.000000\n5.561451 1.518681 0.000000\n5.146740 0.000000 2.597535\nNa Ti O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ti\n0.764814 0.764814 0.764814 O\n0.235186 0.235186 0.235186 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.892519807595118,
"density_atomic": 0.0911620143259849,
"volume": 43.87792469894817,
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"formula_full": "Na1 Ti1 O2",
"formula_reduced": "NaTiO2",
"formula_anonymous": "ABC2",
"energy": -30.26661929,
"energy_per_atom": -7.5666548225,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:26.413000Z",
"spacegroup": 166
},
{
"id": "mp-2895",
"created_at": "2022-09-04T14:48:05.689565Z",
"structure_string": "Mg8 Si4 O16\n1.0\n4.802840 0.000000 0.000000\n0.000000 6.047893 0.000000\n0.000000 0.000000 10.323355\nMg Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.008375 0.750000 0.722736 Mg\n0.508375 0.250000 0.777264 Mg\n0.991625 0.250000 0.277264 Mg\n0.491625 0.750000 0.222736 Mg\n0.925974 0.750000 0.406362 Si\n0.425974 0.250000 0.093638 Si\n0.074026 0.250000 0.593638 Si\n0.574026 0.750000 0.906362 Si\n0.276946 0.466986 0.162835 O\n0.776946 0.533014 0.337165 O\n0.723054 0.966986 0.837165 O\n0.223054 0.033014 0.662835 O\n0.723054 0.533014 0.837165 O\n0.223054 0.466986 0.662835 O\n0.276946 0.033014 0.162835 O\n0.776946 0.966986 0.337165 O\n0.777851 0.750000 0.553218 O\n0.277851 0.250000 0.946782 O\n0.222149 0.250000 0.446782 O\n0.722149 0.750000 0.053218 O\n0.265961 0.750000 0.408323 O\n0.765961 0.250000 0.091677 O\n0.734039 0.250000 0.591677 O\n0.234039 0.750000 0.908323 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.1164402702643605,
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"volume": 299.86313702876447,
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"formula_full": "Mg8 Si4 O16",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-1220613",
"created_at": "2022-09-04T14:48:15.240375Z",
"structure_string": "Nb6 Cd1 Se8\n1.0\n0.000036 -0.000037 -3.469623\n-10.224564 0.000951 -0.000010\n-5.113193 8.853266 0.000108\nNb Cd Se\n6 1 8\ndirect\n0.749810 0.379886 0.512995 Nb\n0.749842 0.107091 0.379904 Nb\n0.749818 0.513030 0.107109 Nb\n0.250190 0.620114 0.487005 Nb\n0.250158 0.892909 0.620096 Nb\n0.250182 0.486970 0.892891 Nb\n0.500000 0.000000 0.000000 Cd\n0.750262 0.062402 0.657167 Se\n0.750274 0.280559 0.062360 Se\n0.750241 0.657204 0.280490 Se\n0.249738 0.937598 0.342833 Se\n0.249726 0.719441 0.937640 Se\n0.249759 0.342796 0.719510 Se\n0.750414 0.666678 0.666725 Se\n0.249586 0.333322 0.333275 Se\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.88170056504859,
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"volume": 314.056125420579,
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"formula_full": "Nb6 Cd1 Se8",
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"energy": -104.89922165,
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"spacegroup": 147
},
{
"id": "mp-1395354",
"created_at": "2022-09-04T14:48:10.749647Z",
"structure_string": "Ti4 Al2 O8\n1.0\n-2.718048 2.718048 5.214061\n2.718048 -2.718048 5.214061\n2.718048 2.718048 -5.214061\nTi Al O\n4 2 8\ndirect\n0.875000 0.125000 0.750000 Ti\n0.375000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.250000 Ti\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.499539 0.912260 0.966949 O\n0.945311 0.532590 0.033051 O\n0.250461 0.337740 0.533051 O\n0.804689 0.717410 0.466949 O\n0.662260 0.195311 0.912721 O\n0.282590 0.749539 0.087279 O\n0.467410 0.500461 0.412721 O\n0.087740 0.054689 0.587279 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-O-Ti",
"density": 4.024423065858137,
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"volume": 154.08144512594322,
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"formula_full": "Ti4 Al2 O8",
"formula_reduced": "Ti2AlO4",
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"energy": -118.33447339,
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{
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"created_at": "2022-09-04T14:48:10.088981Z",
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"nelements": 4,
"elements": [
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"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tl-U",
"density": 5.598196296556325,
"density_atomic": 0.05427572460870994,
"volume": 1695.0487655992754,
"volume_molar": 11.095458979894653,
"formula_full": "U8 Tl8 Mo12 O64",
"formula_reduced": "U2Tl2Mo3O16",
"formula_anonymous": "A2B2C3D16",
"energy": -781.01522946,
"energy_per_atom": -8.489295972391304,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -698.62322946,
"band_gap": 2.3226,
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"total_magnetization": 0.0013999,
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"updated_at": "2021-11-28T01:38:26.421000Z",
"spacegroup": 33
},
{
"id": "mp-675143",
"created_at": "2022-09-04T14:48:09.502295Z",
"structure_string": "Eu2 Gd4 S8\n1.0\n-4.252361 4.252361 4.224949\n4.252361 -4.252361 4.224949\n4.252361 4.252361 -4.224949\nEu Gd S\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.125000 0.501459 0.876459 Gd\n0.751459 0.875000 0.376459 Gd\n0.625000 0.248541 0.123541 Gd\n0.498541 0.375000 0.623541 Gd\n0.867245 0.615801 0.597958 S\n0.232158 0.134199 0.751445 S\n0.519287 0.767842 0.902042 S\n0.865801 0.617245 0.097958 S\n0.017842 0.269287 0.402042 S\n0.384199 0.982158 0.251445 S\n0.730713 0.132755 0.748555 S\n0.382755 0.480713 0.248555 S\n",
"nsites": 14,
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"elements": [
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"Gd",
"S"
],
"chemical_system": "Eu-Gd-S",
"density": 6.463278097108899,
"density_atomic": 0.04581274564282917,
"volume": 305.59181301091365,
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"formula_full": "Eu2 Gd4 S8",
"formula_reduced": "Eu(GdS2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:26.423000Z",
"spacegroup": 122
},
{
"id": "mp-680417",
"created_at": "2022-09-04T14:47:58.446500Z",
"structure_string": "Ce8 Sb8 S16 Br16\n1.0\n9.422184 0.000000 0.000000\n0.000000 8.869087 0.000000\n0.000000 4.423156 17.470159\nCe Sb S Br\n8 8 16 16\ndirect\n0.132055 0.122263 0.756539 Ce\n0.136846 0.613145 0.763273 Ce\n0.636846 0.386855 0.736727 Ce\n0.632055 0.877737 0.743461 Ce\n0.367945 0.122263 0.256539 Ce\n0.867945 0.877737 0.243461 Ce\n0.863154 0.386855 0.236727 Ce\n0.363154 0.613145 0.263273 Ce\n0.458660 0.728704 0.549997 Sb\n0.660136 0.724075 0.058063 Sb\n0.160136 0.275925 0.441937 Sb\n0.839864 0.724075 0.558063 Sb\n0.541340 0.271296 0.450003 Sb\n0.041340 0.728704 0.049997 Sb\n0.958660 0.271296 0.950003 Sb\n0.339864 0.275925 0.941937 Sb\n0.060692 0.662154 0.190537 S\n0.849148 0.519583 0.056149 S\n0.560692 0.337846 0.309463 S\n0.849698 0.929834 0.053931 S\n0.650302 0.929834 0.553931 S\n0.150852 0.480417 0.943851 S\n0.664562 0.659796 0.197942 S\n0.835438 0.659796 0.697942 S\n0.335438 0.340204 0.802058 S\n0.650852 0.519583 0.556149 S\n0.439308 0.662154 0.690537 S\n0.349698 0.070166 0.446069 S\n0.349148 0.480417 0.443851 S\n0.150302 0.070166 0.946069 S\n0.939308 0.337846 0.809463 S\n0.164562 0.340204 0.302058 S\n0.445883 0.161877 0.662265 Br\n0.871709 0.556963 0.368178 Br\n0.628291 0.556963 0.868178 Br\n0.174057 0.843239 0.330839 Br\n0.369805 0.919988 0.136902 Br\n0.630195 0.080012 0.863098 Br\n0.128291 0.443037 0.631822 Br\n0.825943 0.156761 0.669161 Br\n0.054117 0.161877 0.162265 Br\n0.554117 0.838123 0.337735 Br\n0.371709 0.443037 0.131822 Br\n0.869805 0.080012 0.363098 Br\n0.674057 0.156761 0.169161 Br\n0.325943 0.843239 0.830839 Br\n0.130195 0.919988 0.636902 Br\n0.945883 0.838123 0.837735 Br\n",
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"elements": [
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"S",
"Br"
],
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"volume": 1459.9142703873304,
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"formula_full": "Ce8 Sb8 S16 Br16",
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"updated_at": "2021-11-28T01:38:26.423000Z",
"spacegroup": 14
}
]
}