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{
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"results": [
{
"id": "mp-649213",
"created_at": "2022-09-04T14:40:24.970277Z",
"structure_string": "Th6 Fe1 Br15\n1.0\n-5.814514 5.814514 5.814514\n5.814514 -5.814514 5.814514\n5.814514 5.814514 -5.814514\nTh Fe Br\n6 1 15\ndirect\n0.238101 0.000000 0.238101 Th\n0.238101 0.238101 0.000000 Th\n0.761899 0.000000 0.761899 Th\n0.000000 0.238101 0.238101 Th\n0.000000 0.761899 0.761899 Th\n0.761899 0.761899 0.000000 Th\n0.000000 0.000000 0.000000 Fe\n0.000000 0.747605 0.252395 Br\n0.252395 0.747605 0.000000 Br\n0.495210 0.747605 0.747605 Br\n0.000000 0.252395 0.747605 Br\n0.747605 0.000000 0.252395 Br\n0.252395 0.504790 0.252395 Br\n0.747605 0.252395 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.252395 0.252395 0.504790 Br\n0.747605 0.495210 0.747605 Br\n0.747605 0.747605 0.495210 Br\n0.504790 0.252395 0.252395 Br\n0.252395 0.000000 0.747605 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n",
"nsites": 22,
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"elements": [
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"formula_full": "Th6 Fe1 Br15",
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"spacegroup": 229
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{
"id": "mp-1209285",
"created_at": "2022-09-04T14:40:24.969126Z",
"structure_string": "Pr4 Sb4 Ir4\n1.0\n4.606466 0.000000 0.000000\n0.000000 7.500691 0.000000\n0.000000 0.000000 8.029462\nPr Sb Ir\n4 4 4\ndirect\n0.250000 0.516834 0.190473 Pr\n0.750000 0.483166 0.809527 Pr\n0.750000 0.983166 0.690473 Pr\n0.250000 0.016834 0.309527 Pr\n0.250000 0.674050 0.587159 Sb\n0.750000 0.325950 0.412841 Sb\n0.750000 0.825950 0.087159 Sb\n0.250000 0.174050 0.912841 Sb\n0.250000 0.800264 0.908045 Ir\n0.750000 0.199736 0.091955 Ir\n0.750000 0.699736 0.408045 Ir\n0.250000 0.300264 0.591955 Ir\n",
"nsites": 12,
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"elements": [
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"Sb",
"Ir"
],
"chemical_system": "Ir-Pr-Sb",
"density": 10.89067452368065,
"density_atomic": 0.0432539380976797,
"volume": 277.4313860832876,
"volume_molar": 13.922757151962191,
"formula_full": "Pr4 Sb4 Ir4",
"formula_reduced": "PrSbIr",
"formula_anonymous": "ABC",
"energy": -81.18080473,
"energy_per_atom": -6.765067060833334,
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"updated_at": "2021-11-28T01:34:54.119000Z",
"spacegroup": 62
},
{
"id": "mp-850332",
"created_at": "2022-09-04T14:40:24.968935Z",
"structure_string": "V4 O3 F9\n1.0\n2.625888 4.709348 0.000000\n-2.625888 4.709348 0.000000\n0.000000 2.836220 8.620795\nV O F\n4 3 9\ndirect\n0.750148 0.478105 0.620526 V\n0.521895 0.249852 0.379474 V\n0.216351 0.021723 0.129668 V\n0.978277 0.783649 0.870332 V\n0.705274 0.294726 0.500000 O\n0.839711 0.143707 0.792128 O\n0.856293 0.160289 0.207872 O\n0.334087 0.672822 0.294112 F\n0.327178 0.665913 0.705888 F\n0.779288 0.702931 0.750709 F\n0.172125 0.326757 0.546375 F\n0.168249 0.338727 0.951624 F\n0.297069 0.220712 0.249291 F\n0.219539 0.780461 0.000000 F\n0.661273 0.831751 0.048376 F\n0.673243 0.827875 0.453625 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.292442823794319,
"density_atomic": 0.07504222227041432,
"volume": 213.2133020040914,
"volume_molar": 8.02500322858143,
"formula_full": "V4 O3 F9",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -115.56432707,
"energy_per_atom": -7.222770441875,
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"updated_at": "2021-11-28T01:34:54.980000Z",
"spacegroup": 5
},
{
"id": "mp-1177166",
"created_at": "2022-09-04T14:40:24.966697Z",
"structure_string": "Li4 V5 Ni3 O16\n1.0\n-5.894045 0.000000 0.000000\n2.933942 5.113392 0.000000\n-0.017965 -0.077913 -9.542094\nLi V Ni O\n4 5 3 16\ndirect\n0.346280 0.653076 0.899779 Li\n0.994094 0.997924 0.988477 Li\n0.994935 0.000537 0.496086 Li\n0.670339 0.334904 0.398216 Li\n0.167282 0.354380 0.222524 V\n0.657878 0.846183 0.215703 V\n0.816753 0.181734 0.737690 V\n0.330611 0.662318 0.500847 V\n0.637984 0.339759 0.996238 V\n0.163252 0.826815 0.212002 Ni\n0.344226 0.173050 0.707605 Ni\n0.828043 0.657617 0.706065 Ni\n0.176952 0.354544 0.589916 O\n0.477763 0.520037 0.343419 O\n0.330403 0.643498 0.103060 O\n0.004945 0.020514 0.305879 O\n0.988881 0.012256 0.792856 O\n0.646847 0.824542 0.587204 O\n0.045893 0.518310 0.349399 O\n0.497036 0.960518 0.339002 O\n0.828708 0.171826 0.102300 O\n0.176235 0.826987 0.582129 O\n0.530620 0.026286 0.844174 O\n0.972305 0.464772 0.845059 O\n0.690639 0.309264 0.604317 O\n0.335842 0.169448 0.091844 O\n0.533338 0.477653 0.847222 O\n0.811617 0.670949 0.098827 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.125823963837611,
"density_atomic": 0.09736251996269116,
"volume": 287.58499688308666,
"volume_molar": 6.185276184621818,
"formula_full": "Li4 V5 Ni3 O16",
"formula_reduced": "Li4V5Ni3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -209.93351973,
"energy_per_atom": -7.497625704642857,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.130000Z",
"spacegroup": 1
},
{
"id": "mp-1022623",
"created_at": "2022-09-04T14:40:24.959587Z",
"structure_string": "Y2 Mg12 Bi2\n1.0\n5.406068 0.000000 0.000000\n0.000000 6.335931 0.000000\n0.000000 0.000000 11.686159\nY Mg Bi\n2 12 2\ndirect\n0.500000 0.000000 0.170225 Y\n0.500000 0.500000 0.670225 Y\n0.500000 0.247975 0.417697 Mg\n0.500000 0.752025 0.417697 Mg\n0.000000 0.752638 0.076854 Mg\n0.000000 0.247362 0.076854 Mg\n0.000000 0.000000 0.335767 Mg\n0.000000 0.500000 0.338082 Mg\n0.500000 0.747975 0.917697 Mg\n0.500000 0.252025 0.917697 Mg\n0.000000 0.252638 0.576854 Mg\n0.000000 0.747362 0.576854 Mg\n0.000000 0.500000 0.835767 Mg\n0.000000 0.000000 0.838082 Mg\n0.500000 0.500000 0.166819 Bi\n0.500000 0.000000 0.666819 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Y",
"density": 3.6814651441041417,
"density_atomic": 0.03997203403479662,
"volume": 400.27985531263215,
"volume_molar": 15.065885200531905,
"formula_full": "Y2 Mg12 Bi2",
"formula_reduced": "YMg6Bi",
"formula_anonymous": "ABC6",
"energy": -41.5156382,
"energy_per_atom": -2.5947273875,
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"updated_at": "2021-11-28T01:34:54.560000Z",
"spacegroup": 38
},
{
"id": "mp-1219381",
"created_at": "2022-09-04T14:40:24.957846Z",
"structure_string": "Sm12 Sn1 Ge4 S28\n1.0\n10.101954 0.000000 0.000000\n-0.004066 11.607879 0.000000\n-5.047961 -5.796593 8.735135\nSm Sn Ge S\n12 1 4 28\ndirect\n0.779036 0.479545 0.656590 Sm\n0.769179 0.984611 0.629282 Sm\n0.863009 0.284064 0.230721 Sm\n0.875698 0.763366 0.221290 Sm\n0.369299 0.237457 0.135970 Sm\n0.344095 0.714167 0.124299 Sm\n0.219987 0.593419 0.346142 Sm\n0.235503 0.084070 0.368506 Sm\n0.128398 0.780827 0.761813 Sm\n0.128619 0.311237 0.781576 Sm\n0.633116 0.833564 0.866385 Sm\n0.652396 0.357460 0.874314 Sm\n0.000274 0.020121 0.999922 Sn\n0.666094 0.620232 0.332594 Ge\n0.667266 0.119591 0.334595 Ge\n0.334573 0.531248 0.663971 Ge\n0.332353 0.035593 0.670036 Ge\n0.672824 0.438073 0.347350 S\n0.660626 0.923245 0.319922 S\n0.334091 0.345443 0.669233 S\n0.332305 0.843269 0.664353 S\n0.898582 0.271092 0.479536 S\n0.898386 0.773048 0.481021 S\n0.583246 0.083089 0.101781 S\n0.580966 0.582680 0.101388 S\n0.518204 0.240211 0.416348 S\n0.520872 0.741797 0.419601 S\n0.105124 0.534090 0.508821 S\n0.099802 0.044321 0.528097 S\n0.412945 0.725641 0.896868 S\n0.420886 0.232427 0.900282 S\n0.474496 0.566767 0.572741 S\n0.489015 0.077636 0.595843 S\n0.735775 0.605384 0.904131 S\n0.753938 0.088458 0.905451 S\n0.152976 0.258259 0.245973 S\n0.168060 0.786728 0.265421 S\n0.094023 0.568331 0.831578 S\n0.094427 0.059744 0.846632 S\n0.261904 0.448563 0.096955 S\n0.250252 0.948704 0.089707 S\n0.839559 0.778641 0.749594 S\n0.834840 0.269116 0.737868 S\n0.902747 0.482774 0.164780 S\n0.910236 0.983890 0.160720 S\n",
"nsites": 45,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Ge-S-Sm-Sn",
"density": 5.044039284863799,
"density_atomic": 0.04393237009044954,
"volume": 1024.3016688458279,
"volume_molar": 13.707752956649959,
"formula_full": "Sm12 Sn1 Ge4 S28",
"formula_reduced": "Sm12Sn(GeS7)4",
"formula_anonymous": "AB4C12D28",
"energy": -276.45344611,
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{
"id": "mp-1183258",
"created_at": "2022-09-04T14:40:24.957629Z",
"structure_string": "Ac2 Th6\n1.0\n3.660249 -6.339737 0.000000\n3.660249 6.339737 0.000000\n0.000000 0.000000 6.011519\nAc Th\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.161009 0.322018 0.250000 Th\n0.677982 0.838991 0.250000 Th\n0.161009 0.838991 0.250000 Th\n0.838991 0.677982 0.750000 Th\n0.322018 0.161009 0.750000 Th\n0.838991 0.161009 0.750000 Th\n",
"nsites": 8,
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"elements": [
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"density": 10.988500269030464,
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"volume": 278.9947893330983,
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"formula_full": "Ac2 Th6",
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"formula_anonymous": "AB3",
"energy": -51.66248547,
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"spacegroup": 194
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{
"id": "mp-1175651",
"created_at": "2022-09-04T14:40:24.957405Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.197831 0.000000 -2.544683\n0.011804 8.501040 0.024111\n-0.030591 -0.046078 6.518462\nLi Mn Co O\n9 2 5 16\ndirect\n0.624063 0.250000 0.750000 Li\n0.375883 0.750175 0.251478 Li\n0.125546 0.250000 0.750000 Li\n0.498524 0.509967 0.998191 Li\n0.250334 0.990033 0.501809 Li\n0.997315 0.507093 0.996417 Li\n0.874405 0.749825 0.248522 Li\n0.750898 0.992907 0.503583 Li\n0.622140 0.750000 0.750000 Li\n0.999819 0.998022 0.995321 Mn\n0.754498 0.501978 0.504679 Mn\n0.500686 0.991571 0.992290 Co\n0.258397 0.508429 0.507710 Co\n0.376548 0.252176 0.248894 Co\n0.123224 0.750000 0.750000 Co\n0.877653 0.247824 0.251106 Co\n0.639838 0.004265 0.773749 O\n0.394410 0.498300 0.266031 O\n0.119213 0.007098 0.764566 O\n0.514056 0.248206 0.023842 O\n0.239337 0.739512 0.519799 O\n0.004213 0.230216 0.008427 O\n0.885551 0.494443 0.270730 O\n0.769296 0.727973 0.514614 O\n0.616088 0.495735 0.726251 O\n0.364821 0.005557 0.229270 O\n0.104647 0.492902 0.735434 O\n0.469537 0.760488 0.980201 O\n0.240214 0.251794 0.476158 O\n0.004682 0.772027 0.985386 O\n0.878379 0.001700 0.233969 O\n0.745786 0.269784 0.491573 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
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"chemical_system": "Co-Li-Mn-O",
"density": 4.177698106439821,
"density_atomic": 0.11135218845935974,
"volume": 287.37648036148886,
"volume_molar": 5.4081925495320675,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10847728,
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"spacegroup": 5
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{
"id": "mp-757764",
"created_at": "2022-09-04T14:40:24.955540Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n7.815714 0.000000 0.000000\n0.000000 7.013058 0.000000\n0.000000 3.489132 6.258894\nLi Mn P O\n4 4 4 20\ndirect\n0.560502 0.282212 0.251631 Li\n0.939498 0.782212 0.251631 Li\n0.060502 0.217788 0.748369 Li\n0.439498 0.717788 0.748369 Li\n0.247706 0.499933 0.249863 Mn\n0.252294 0.999933 0.249863 Mn\n0.747706 0.000067 0.750137 Mn\n0.752294 0.500067 0.750137 Mn\n0.605328 0.748769 0.250340 P\n0.105328 0.751231 0.749660 P\n0.894672 0.248769 0.250340 P\n0.394672 0.251231 0.749660 P\n0.323963 0.251215 0.249147 O\n0.005533 0.425267 0.261144 O\n0.735783 0.847226 0.062678 O\n0.763050 0.151866 0.436782 O\n0.495177 0.569487 0.241971 O\n0.176037 0.751215 0.249147 O\n0.494467 0.925267 0.261144 O\n0.764217 0.347226 0.062678 O\n0.995177 0.930513 0.758029 O\n0.263050 0.348134 0.563218 O\n0.736950 0.651866 0.436782 O\n0.004823 0.069487 0.241971 O\n0.235783 0.652774 0.937322 O\n0.505533 0.074733 0.738856 O\n0.823963 0.248785 0.750853 O\n0.504823 0.430513 0.758029 O\n0.236950 0.848134 0.563218 O\n0.264217 0.152774 0.937322 O\n0.994467 0.574733 0.738856 O\n0.676037 0.748785 0.750853 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.09327736997516357,
"volume": 343.0628458812728,
"volume_molar": 6.4561648356975345,
"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
"energy": -239.34474723,
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"updated_at": "2021-11-28T01:34:52.224000Z",
"spacegroup": 14
},
{
"id": "mp-931",
"created_at": "2022-09-04T14:40:24.948526Z",
"structure_string": "Th1 P1\n1.0\n0.000000 2.928603 2.928603\n2.928603 0.000000 2.928603\n2.928603 2.928603 0.000000\nTh P\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 P\n",
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"elements": [
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"density": 8.69386441484896,
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"volume": 50.23558967203341,
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"updated_at": "2021-11-28T01:34:55.651000Z",
"spacegroup": 225
},
{
"id": "mp-1187129",
"created_at": "2022-09-04T14:40:24.945748Z",
"structure_string": "Sr6 H2\n1.0\n3.933089 -6.812311 0.000000\n3.933089 6.812311 0.000000\n0.000000 0.000000 6.672556\nSr H\n6 2\ndirect\n0.167137 0.334274 0.250000 Sr\n0.665726 0.832863 0.250000 Sr\n0.167137 0.832863 0.250000 Sr\n0.832863 0.665726 0.750000 Sr\n0.334274 0.167137 0.750000 Sr\n0.832863 0.167137 0.750000 Sr\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"H"
],
"chemical_system": "H-Sr",
"density": 2.4508416732273264,
"density_atomic": 0.022373788254456958,
"volume": 357.56126360972263,
"volume_molar": 26.91605324726519,
"formula_full": "Sr6 H2",
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"updated_at": "2021-11-28T01:34:58.156000Z",
"spacegroup": 194
},
{
"id": "mp-571126",
"created_at": "2022-09-04T14:40:24.941565Z",
"structure_string": "Ti2 B1 Rh6\n1.0\n0.000000 3.957474 3.957474\n3.957474 0.000000 3.957474\n3.957474 3.957474 0.000000\nTi B Rh\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 B\n0.758119 0.758119 0.241881 Rh\n0.758119 0.241881 0.241881 Rh\n0.241881 0.758119 0.241881 Rh\n0.241881 0.241881 0.758119 Rh\n0.758119 0.241881 0.758119 Rh\n0.241881 0.758119 0.758119 Rh\n",
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"elements": [
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"Rh"
],
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"density": 9.69818043943327,
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"volume": 123.96075324302657,
"volume_molar": 8.29454560827925,
"formula_full": "Ti2 B1 Rh6",
"formula_reduced": "Ti2BRh6",
"formula_anonymous": "AB2C6",
"energy": -72.72355702,
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"updated_at": "2021-11-28T01:34:48.303000Z",
"spacegroup": 225
}
]
}