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"results": [
{
"id": "mp-8507",
"created_at": "2022-09-04T14:43:22.925962Z",
"structure_string": "Sr2 P12 Pt8\n1.0\n4.032344 4.174501 0.000000\n-4.032344 4.174501 0.000000\n0.000000 0.129699 11.554351\nSr P Pt\n2 12 8\ndirect\n0.602892 0.397108 0.750000 Sr\n0.397108 0.602892 0.250000 Sr\n0.087854 0.131289 0.305208 P\n0.868711 0.912146 0.194792 P\n0.912146 0.868711 0.694792 P\n0.131289 0.087854 0.805208 P\n0.615727 0.884719 0.947394 P\n0.115281 0.384273 0.552606 P\n0.384273 0.115281 0.052606 P\n0.884719 0.615727 0.447394 P\n0.883591 0.391325 0.051044 P\n0.608675 0.116409 0.448956 P\n0.391325 0.883591 0.551044 P\n0.116409 0.608675 0.948956 P\n0.507129 0.919093 0.749858 Pt\n0.080907 0.492871 0.750142 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.919093 0.507129 0.249858 Pt\n0.492871 0.080907 0.250142 Pt\n",
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"formula_full": "Sr2 P12 Pt8",
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{
"id": "mp-754111",
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"structure_string": "Lu2 W2 O8\n1.0\n5.722556 0.000000 0.000000\n0.000000 5.066762 0.000000\n0.000000 0.468687 5.223015\nLu W O\n2 2 8\ndirect\n0.301847 0.500000 0.750000 Lu\n0.698153 0.500000 0.250000 Lu\n0.824647 0.000000 0.750000 W\n0.175353 0.000000 0.250000 W\n0.093894 0.218398 0.541562 O\n0.906106 0.218398 0.041562 O\n0.607314 0.266366 0.612896 O\n0.392686 0.266366 0.112896 O\n0.607314 0.733634 0.887104 O\n0.392686 0.733634 0.387104 O\n0.093894 0.781602 0.958438 O\n0.906106 0.781602 0.458438 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Lu-O-W",
"density": 9.272075678253508,
"density_atomic": 0.07923907860668226,
"volume": 151.4404282710581,
"volume_molar": 7.599963131691627,
"formula_full": "Lu2 W2 O8",
"formula_reduced": "LuWO4",
"formula_anonymous": "ABC4",
"energy": -110.56022253,
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"updated_at": "2021-11-28T01:36:16.816000Z",
"spacegroup": 13
},
{
"id": "mp-1186953",
"created_at": "2022-09-04T14:43:22.934009Z",
"structure_string": "Sc2 Zn1 Ag1\n1.0\n0.000000 3.401625 3.401625\n3.401625 0.000000 3.401625\n3.401625 3.401625 0.000000\nSc Zn Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Sc-Zn",
"density": 5.551720216197891,
"density_atomic": 0.05081251505934404,
"volume": 78.72076387733203,
"volume_molar": 11.851688020100422,
"formula_full": "Sc2 Zn1 Ag1",
"formula_reduced": "Sc2ZnAg",
"formula_anonymous": "ABC2",
"energy": -18.04444091,
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"energy_uncorrected": -18.04444091,
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"updated_at": "2021-11-28T01:36:20.189000Z",
"spacegroup": 225
},
{
"id": "mp-759240",
"created_at": "2022-09-04T14:43:23.001314Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.593530 0.000000 0.000000\n0.132203 5.646243 0.000000\n0.061873 0.088457 15.308161\nMn O F\n12 14 10\ndirect\n0.030542 0.160037 0.412196 Mn\n0.996141 0.843596 0.242195 Mn\n0.004405 0.154597 0.075349 Mn\n0.015180 0.168890 0.750776 Mn\n0.017038 0.824755 0.577112 Mn\n0.045958 0.845011 0.912885 Mn\n0.512171 0.373627 0.585938 Mn\n0.482718 0.354714 0.925048 Mn\n0.506497 0.345859 0.257527 Mn\n0.498788 0.650781 0.086820 Mn\n0.497970 0.637702 0.423331 Mn\n0.483290 0.634596 0.751030 Mn\n0.214117 0.112662 0.300406 O\n0.232484 0.119088 0.969742 O\n0.214390 0.884870 0.133332 O\n0.236230 0.886348 0.467694 O\n0.235083 0.882198 0.804631 O\n0.284251 0.400561 0.480650 O\n0.276632 0.606295 0.643807 O\n0.281096 0.394960 0.813379 O\n0.275020 0.611250 0.976913 O\n0.718191 0.381377 0.028164 O\n0.710999 0.615115 0.197251 O\n0.724520 0.383491 0.364162 O\n0.721375 0.615810 0.526836 O\n0.726035 0.392833 0.693583 O\n0.252009 0.117064 0.633342 F\n0.250954 0.382765 0.152538 F\n0.248878 0.616656 0.318591 F\n0.739938 0.616356 0.858851 F\n0.746680 0.114169 0.179425 F\n0.778213 0.129325 0.527795 F\n0.747905 0.871329 0.357786 F\n0.775175 0.870651 0.013093 F\n0.755157 0.117119 0.865062 F\n0.763969 0.883541 0.692763 F\n",
"nsites": 36,
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"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.488628235166002,
"density_atomic": 0.09067203384111479,
"volume": 397.0353203180932,
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"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.94651635,
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"updated_at": "2021-11-28T01:36:09.474000Z",
"spacegroup": 1
},
{
"id": "mp-859129",
"created_at": "2022-09-04T14:43:22.923871Z",
"structure_string": "Li5 Si2 Bi1 O8\n1.0\n3.931015 3.751267 0.000000\n-3.931015 3.751267 0.000000\n0.000000 0.106621 6.470957\nLi Si Bi O\n5 2 1 8\ndirect\n0.817747 0.833549 0.279714 Li\n0.325646 0.674354 0.500000 Li\n0.676282 0.323718 0.500000 Li\n0.710725 0.289275 0.000000 Li\n0.166451 0.182253 0.720286 Li\n0.820935 0.836791 0.735128 Si\n0.163209 0.179065 0.264872 Si\n0.318076 0.681924 0.000000 Bi\n0.681888 0.700247 0.543540 O\n0.738501 0.696682 0.964406 O\n0.866681 0.209475 0.253476 O\n0.192444 0.872182 0.281598 O\n0.790525 0.133319 0.746524 O\n0.127818 0.807556 0.718402 O\n0.299753 0.318112 0.456460 O\n0.303318 0.261499 0.035594 O\n",
"nsites": 16,
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"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 3.7227259851514662,
"density_atomic": 0.08383759191734425,
"volume": 190.84517618032794,
"volume_molar": 7.1831032145308376,
"formula_full": "Li5 Si2 Bi1 O8",
"formula_reduced": "Li5Si2BiO8",
"formula_anonymous": "AB2C5D8",
"energy": -105.0095462,
"energy_per_atom": -6.5630966375,
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"updated_at": "2021-11-28T01:36:16.507000Z",
"spacegroup": 5
},
{
"id": "mp-9425",
"created_at": "2022-09-04T14:43:22.935514Z",
"structure_string": "Sr4 Ga2 Cu2 S2 O6\n1.0\n3.903183 0.000000 0.000000\n0.000000 3.903183 0.000000\n0.000000 0.000000 15.838440\nSr Ga Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.816746 Sr\n0.000000 0.500000 0.183254 Sr\n0.000000 0.500000 0.413193 Sr\n0.500000 0.000000 0.586807 Sr\n0.000000 0.500000 0.688753 Ga\n0.500000 0.000000 0.311247 Ga\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.910334 S\n0.500000 0.000000 0.089666 S\n0.000000 0.500000 0.568876 O\n0.500000 0.000000 0.431124 O\n0.500000 0.500000 0.712754 O\n0.500000 0.500000 0.287246 O\n0.000000 0.000000 0.712754 O\n0.000000 0.000000 0.287246 O\n",
"nsites": 16,
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"elements": [
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"Cu",
"S",
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],
"chemical_system": "Cu-Ga-O-S-Sr",
"density": 5.3481131675968445,
"density_atomic": 0.0663085836955042,
"volume": 241.29606015223663,
"volume_molar": 9.081992744188724,
"formula_full": "Sr4 Ga2 Cu2 S2 O6",
"formula_reduced": "Sr2GaCuSO3",
"formula_anonymous": "ABCD2E3",
"energy": -95.71230842,
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"updated_at": "2021-11-28T01:36:13.148000Z",
"spacegroup": 129
},
{
"id": "mp-684638",
"created_at": "2022-09-04T14:43:22.943863Z",
"structure_string": "Al16 S24\n1.0\n-3.548509 3.548509 15.041868\n3.548509 -3.548509 15.041868\n3.548509 3.548509 -15.041868\nAl S\n16 24\ndirect\n0.170371 0.170371 0.000000 Al\n0.829629 0.829629 0.000000 Al\n0.521458 0.293030 0.228428 Al\n0.920371 0.420371 0.500000 Al\n0.043030 0.771458 0.728428 Al\n0.228542 0.956970 0.271572 Al\n0.579629 0.079629 0.500000 Al\n0.706970 0.478542 0.771572 Al\n0.043030 0.314602 0.271572 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.625000 0.250000 Al\n0.375000 0.125000 0.750000 Al\n0.706970 0.935398 0.228428 Al\n0.064602 0.293030 0.771572 Al\n0.375000 0.625000 0.250000 Al\n0.685398 0.956970 0.728428 Al\n0.616884 0.374510 0.242374 S\n0.961978 0.732429 0.770451 S\n0.617865 0.875490 0.742374 S\n0.267571 0.038022 0.229549 S\n0.961978 0.191527 0.229549 S\n0.625490 0.383116 0.757626 S\n0.124510 0.382135 0.257626 S\n0.465962 0.703280 0.762682 S\n0.284038 0.546720 0.737318 S\n0.940597 0.703280 0.237318 S\n0.124510 0.866884 0.742374 S\n0.625490 0.867865 0.242374 S\n0.296720 0.059403 0.762682 S\n0.788022 0.058473 0.270451 S\n0.132135 0.374510 0.757626 S\n0.482429 0.211978 0.270451 S\n0.941527 0.211978 0.729549 S\n0.788022 0.517571 0.729549 S\n0.296720 0.534038 0.237318 S\n0.453280 0.715962 0.262682 S\n0.133116 0.875490 0.257626 S\n0.808473 0.038022 0.770451 S\n0.453280 0.190597 0.737318 S\n0.809403 0.546720 0.262682 S\n",
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"volume": 757.6237607618247,
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"spacegroup": 141
},
{
"id": "mp-1214774",
"created_at": "2022-09-04T14:43:22.953032Z",
"structure_string": "Ce46 Cd8 Ir14\n1.0\n-4.932281 -8.542963 -0.000000\n-4.932281 8.542963 -0.000000\n-0.000000 0.000000 -22.134116\nCe Cd Ir\n46 8 14\ndirect\n0.205040 0.410080 0.718931 Ce\n0.205040 0.794960 0.718931 Ce\n0.794960 0.589920 0.218931 Ce\n0.589920 0.794960 0.718931 Ce\n0.794960 0.205040 0.218931 Ce\n0.410080 0.205040 0.218931 Ce\n0.795136 0.590272 0.946084 Ce\n0.795136 0.204864 0.946084 Ce\n0.204864 0.409728 0.446084 Ce\n0.409728 0.204864 0.946084 Ce\n0.204864 0.795136 0.446084 Ce\n0.590272 0.795136 0.446084 Ce\n0.210330 0.420660 0.991727 Ce\n0.210330 0.789670 0.991727 Ce\n0.789670 0.579340 0.491727 Ce\n0.579340 0.789670 0.991727 Ce\n0.789670 0.210330 0.491727 Ce\n0.420660 0.210330 0.491727 Ce\n0.868656 0.737312 0.636828 Ce\n0.868656 0.131344 0.636828 Ce\n0.131344 0.262688 0.136828 Ce\n0.262688 0.131344 0.636828 Ce\n0.131344 0.868656 0.136828 Ce\n0.737312 0.868656 0.136828 Ce\n0.457605 0.915210 0.856862 Ce\n0.457605 0.542395 0.856862 Ce\n0.542395 0.084790 0.356862 Ce\n0.084790 0.542395 0.856862 Ce\n0.542395 0.457605 0.356862 Ce\n0.915210 0.457605 0.356862 Ce\n0.000000 -0.000000 0.996854 Ce\n0.000000 -0.000000 0.496854 Ce\n0.461654 0.923307 0.584388 Ce\n0.461654 0.538346 0.584388 Ce\n0.538346 0.076693 0.084388 Ce\n0.076693 0.538346 0.584388 Ce\n0.538346 0.461654 0.084388 Ce\n0.923307 0.461654 0.084388 Ce\n0.798043 0.596087 0.783073 Ce\n0.798043 0.201957 0.783073 Ce\n0.201957 0.403913 0.283073 Ce\n0.403913 0.201957 0.783073 Ce\n0.201957 0.798043 0.283073 Ce\n0.596087 0.798043 0.283073 Ce\n0.666667 0.333333 0.639268 Ce\n0.333333 0.666667 0.139268 Ce\n0.000000 -0.000000 0.748682 Cd\n0.000000 -0.000000 0.248682 Cd\n0.106521 0.213043 0.863148 Cd\n0.106521 0.893479 0.863148 Cd\n0.893479 0.786957 0.363148 Cd\n0.786957 0.893479 0.863148 Cd\n0.893479 0.106521 0.363148 Cd\n0.213043 0.106521 0.363148 Cd\n0.519296 0.038593 0.710429 Ir\n0.519296 0.480704 0.710429 Ir\n0.480704 0.961407 0.210429 Ir\n0.961407 0.480704 0.710429 Ir\n0.480704 0.519296 0.210429 Ir\n0.038593 0.519296 0.210429 Ir\n0.666667 0.333333 0.865365 Ir\n0.333333 0.666667 0.365365 Ir\n0.144811 0.289622 0.564046 Ir\n0.144811 0.855189 0.564046 Ir\n0.855189 0.710378 0.064046 Ir\n0.710378 0.855189 0.564046 Ir\n0.855189 0.144811 0.064046 Ir\n0.289622 0.144811 0.064046 Ir\n",
"nsites": 68,
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"elements": [
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],
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"density": 8.934013605954494,
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"volume": 1865.299242334506,
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"formula_full": "Ce46 Cd8 Ir14",
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"energy": -429.96168084,
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"spacegroup": 186
},
{
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{
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{
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}