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{
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"results": [
{
"id": "mp-756577",
"created_at": "2022-09-04T14:45:09.231133Z",
"structure_string": "Li8 Mn2 Nb2 W4 O24\n1.0\n-5.435991 2.874344 -4.249936\n-4.824783 6.288618 4.392778\n5.447257 2.894060 -4.251207\nLi Mn Nb W O\n8 2 2 4 24\ndirect\n0.568294 0.272635 0.434926 Li\n0.068307 0.272621 0.934897 Li\n0.316176 0.799698 0.179652 Li\n0.816137 0.799697 0.679598 Li\n0.303011 0.801770 0.694719 Li\n0.802928 0.801790 0.194808 Li\n0.604643 0.256504 0.893686 Li\n0.104620 0.256523 0.393683 Li\n0.498509 0.998355 0.500869 Mn\n0.998740 0.998115 0.000851 Mn\n0.233459 0.518269 0.264969 Nb\n0.733438 0.518229 0.764860 Nb\n0.241331 0.496929 0.754185 W\n0.998810 0.012842 0.509244 W\n0.498802 0.012836 0.009273 W\n0.741311 0.496909 0.254163 W\n0.539611 0.426073 0.767338 O\n0.039551 0.426237 0.267537 O\n0.214483 0.724990 0.915843 O\n0.714498 0.724972 0.415805 O\n0.042013 0.044007 0.274221 O\n0.542022 0.044037 0.774266 O\n0.225305 0.427068 0.956837 O\n0.725325 0.427041 0.456863 O\n0.280982 0.934016 0.517464 O\n0.781017 0.933991 0.017505 O\n0.068585 0.749218 0.307814 O\n0.568571 0.749211 0.807824 O\n0.947602 0.245017 0.673759 O\n0.447597 0.244976 0.173755 O\n0.732592 0.047200 0.464445 O\n0.232619 0.047163 0.964457 O\n0.795023 0.557938 0.026014 O\n0.295134 0.558044 0.526173 O\n0.985459 0.934232 0.711298 O\n0.485469 0.934365 0.211413 O\n0.821402 0.266390 0.053234 O\n0.321342 0.266463 0.553234 O\n0.475801 0.558011 0.206039 O\n0.975885 0.558022 0.706082 O\n",
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"volume": 429.18477791585553,
"volume_molar": 6.461527861646553,
"formula_full": "Li8 Mn2 Nb2 W4 O24",
"formula_reduced": "Li4MnNb(WO6)2",
"formula_anonymous": "ABC2D4E12",
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"energy_uncorrected": -282.96895002,
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"updated_at": "2021-11-28T01:36:55.327000Z",
"spacegroup": 1
},
{
"id": "mp-1041282",
"created_at": "2022-09-04T14:45:13.201276Z",
"structure_string": "W12 O24\n1.0\n3.271107 5.598615 0.000000\n-3.271107 5.598615 0.000000\n0.000000 0.126744 15.031439\nW O\n12 24\ndirect\n0.659012 0.181633 0.169414 W\n0.660360 0.660360 0.170493 W\n0.993644 0.514934 0.490729 W\n0.181633 0.659012 0.169414 W\n0.990844 0.990844 0.489479 W\n0.166125 0.166125 0.661850 W\n0.165653 0.165653 0.274473 W\n0.334175 0.837487 0.835493 W\n0.514934 0.993644 0.490729 W\n0.330252 0.330252 0.843508 W\n0.837487 0.334175 0.835493 W\n0.833904 0.833904 0.957793 W\n0.355126 0.801974 0.106904 O\n0.498449 0.498449 0.242607 O\n0.350483 0.350483 0.105739 O\n0.801974 0.355126 0.106904 O\n0.681457 0.150182 0.433165 O\n0.507367 0.997519 0.240992 O\n0.838812 0.838812 0.563313 O\n0.993725 0.993725 0.239387 O\n0.834826 0.834826 0.094426 O\n0.684642 0.684642 0.429890 O\n0.150182 0.681457 0.433165 O\n0.997519 0.507367 0.240992 O\n0.027604 0.439688 0.756535 O\n0.895667 0.296494 0.563386 O\n0.301343 0.301343 0.568039 O\n0.150852 0.150852 0.905451 O\n0.162391 0.162391 0.410844 O\n0.027185 0.027185 0.753662 O\n0.439688 0.027604 0.756535 O\n0.296494 0.895667 0.563386 O\n0.160156 0.681553 0.910539 O\n0.673637 0.673637 0.904672 O\n0.505150 0.505150 0.781917 O\n0.681553 0.160156 0.910539 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.811851034910515,
"density_atomic": 0.06538777997001496,
"volume": 550.5615883657254,
"volume_molar": 9.209887172743267,
"formula_full": "W12 O24",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -335.30509214999995,
"energy_per_atom": -9.314030337499998,
"energy_above_hull": null,
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"energy_uncorrected": -265.56109215,
"band_gap": 1.4704000000000002,
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"updated_at": "2021-11-28T01:36:51.342000Z",
"spacegroup": 8
},
{
"id": "mp-1192118",
"created_at": "2022-09-04T14:45:10.016806Z",
"structure_string": "Fe3 P2 O16\n1.0\n0.103904 0.167098 4.565534\n7.251274 0.526887 -0.768302\n-2.086835 8.038079 -0.499481\nFe P O\n3 2 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.495951 0.661762 0.399319 Fe\n0.504049 0.338238 0.600681 Fe\n0.989247 0.329127 0.329431 P\n0.010753 0.670873 0.670569 P\n0.861462 0.749994 0.532905 O\n0.138538 0.250006 0.467095 O\n0.830531 0.507939 0.726140 O\n0.169469 0.492061 0.273860 O\n0.918657 0.167999 0.180398 O\n0.081343 0.832001 0.819602 O\n0.681654 0.103284 0.857654 O\n0.318346 0.896716 0.142346 O\n0.678716 0.699711 0.162949 O\n0.321284 0.300289 0.837051 O\n0.552752 0.806956 0.069819 O\n0.447248 0.193044 0.930181 O\n0.684201 0.395700 0.387635 O\n0.315799 0.604300 0.612365 O\n0.646627 0.098736 0.579829 O\n0.353373 0.901264 0.420171 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.9570831195563407,
"density_atomic": 0.07703156409480566,
"volume": 272.61552127066386,
"volume_molar": 7.817757345012914,
"formula_full": "Fe3 P2 O16",
"formula_reduced": "Fe3(PO8)2",
"formula_anonymous": "A2B3C16",
"energy": -132.94991896,
"energy_per_atom": -6.330948521904761,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.176000Z",
"spacegroup": 2
},
{
"id": "mp-631355",
"created_at": "2022-09-04T14:45:10.304029Z",
"structure_string": "Sr1 Cr1 Rh2\n1.0\n0.000000 3.328117 3.328117\n3.328117 0.000000 3.328117\n3.328117 3.328117 0.000000\nSr Cr Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
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"elements": [
"Sr",
"Cr",
"Rh"
],
"chemical_system": "Cr-Rh-Sr",
"density": 7.780002773074041,
"density_atomic": 0.0542543093218029,
"volume": 73.72686243731317,
"volume_molar": 11.099838584766415,
"formula_full": "Sr1 Cr1 Rh2",
"formula_reduced": "SrCrRh2",
"formula_anonymous": "ABC2",
"energy": -24.79462615,
"energy_per_atom": -6.1986565375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:49.918000Z",
"spacegroup": 225
},
{
"id": "mp-669703",
"created_at": "2022-09-04T14:45:09.957867Z",
"structure_string": "Eu2 Zn26\n1.0\n0.000000 6.105897 6.105897\n6.105897 0.000000 6.105897\n6.105897 6.105897 0.000000\nEu Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.056139 0.300127 0.699873 Zn\n0.943861 0.699873 0.300127 Zn\n0.556139 0.800127 0.443861 Zn\n0.199873 0.443861 0.800127 Zn\n0.056139 0.943861 0.300127 Zn\n0.443861 0.556139 0.800127 Zn\n0.943861 0.300127 0.056139 Zn\n0.443861 0.800127 0.199873 Zn\n0.199873 0.800127 0.556139 Zn\n0.300127 0.056139 0.943861 Zn\n0.300127 0.699873 0.056139 Zn\n0.699873 0.943861 0.056139 Zn\n0.800127 0.556139 0.199873 Zn\n0.556139 0.199873 0.800127 Zn\n0.943861 0.056139 0.699873 Zn\n0.800127 0.199873 0.443861 Zn\n0.699873 0.300127 0.943861 Zn\n0.699873 0.056139 0.300127 Zn\n0.300127 0.943861 0.699873 Zn\n0.556139 0.443861 0.199873 Zn\n0.056139 0.699873 0.943861 Zn\n0.443861 0.199873 0.556139 Zn\n0.800127 0.443861 0.556139 Zn\n0.199873 0.556139 0.443861 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Eu",
"Zn"
],
"chemical_system": "Eu-Zn",
"density": 7.311225402757208,
"density_atomic": 0.061500636973254016,
"volume": 455.27983738082105,
"volume_molar": 9.791997378204334,
"formula_full": "Eu2 Zn26",
"formula_reduced": "EuZn13",
"formula_anonymous": "AB13",
"energy": -58.15394714,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:50.357000Z",
"spacegroup": 226
},
{
"id": "mp-1095938",
"created_at": "2022-09-04T14:45:09.320843Z",
"structure_string": "Be1 Nb1 Os2\n1.0\n-4.501326 5.325558 7.529105\n4.501326 -5.325558 7.529105\n4.501326 5.325558 -7.529105\nBe Nb Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Nb\n0.000000 0.251888 0.251888 Os\n0.000000 0.748112 0.748112 Os\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.1095021928882245,
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"volume": 721.9530093997992,
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"formula_full": "Be1 Nb1 Os2",
"formula_reduced": "BeNbOs2",
"formula_anonymous": "ABC2",
"energy": -21.03969677,
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"updated_at": "2021-11-28T01:36:48.184000Z",
"spacegroup": 71
},
{
"id": "mp-1176979",
"created_at": "2022-09-04T14:45:13.309974Z",
"structure_string": "Li6 Fe1 S4\n1.0\n-1.855525 3.503322 6.166507\n1.855525 -3.503322 6.166507\n1.855525 3.503322 -6.166507\nLi Fe S\n6 1 4\ndirect\n0.425971 0.123365 0.302606 Li\n0.834787 0.368652 0.466135 Li\n0.380580 0.306401 0.074179 Li\n0.767778 0.693599 0.074179 Li\n0.097482 0.631348 0.466135 Li\n0.179241 0.876635 0.302606 Li\n0.706921 0.000000 0.706921 Fe\n0.030522 0.000000 0.030522 S\n0.516574 0.759565 0.757009 S\n0.997444 0.240435 0.757009 S\n0.543881 0.500000 0.043881 S\n",
"nsites": 11,
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"elements": [
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"Fe",
"S"
],
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"density": 2.337936405134654,
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"volume": 160.3415533462408,
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"formula_full": "Li6 Fe1 S4",
"formula_reduced": "Li6FeS4",
"formula_anonymous": "AB4C6",
"energy": -49.76685090000001,
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"spacegroup": 44
},
{
"id": "mp-1238826",
"created_at": "2022-09-04T14:45:13.408766Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.483247 -0.051900 0.540025\n-0.112275 7.603004 1.099707\n-0.067084 -0.115964 12.326924\nTa Cr Ag S\n2 6 4 16\ndirect\n0.146031 0.705012 0.695665 Ta\n0.853969 0.294988 0.304335 Ta\n0.246016 0.888687 0.002314 Cr\n0.753984 0.111313 0.997686 Cr\n0.360133 0.556516 0.292829 Cr\n0.639867 0.443484 0.707171 Cr\n0.363136 0.046270 0.294237 Cr\n0.636864 0.953730 0.705763 Cr\n0.122170 0.200023 0.704199 Ag\n0.877830 0.799977 0.295801 Ag\n0.258400 0.372404 0.000400 Ag\n0.741600 0.627596 0.999600 Ag\n0.124594 0.675217 0.881643 S\n0.875406 0.324783 0.118357 S\n0.088872 0.133734 0.907693 S\n0.911128 0.866266 0.092308 S\n0.226584 0.782625 0.366054 S\n0.773416 0.217375 0.633946 S\n0.192316 0.286223 0.360463 S\n0.807684 0.713777 0.639537 S\n0.324280 0.958279 0.624699 S\n0.675720 0.041721 0.375302 S\n0.326088 0.476596 0.630665 S\n0.673912 0.523404 0.369335 S\n0.420161 0.075446 0.109110 S\n0.579839 0.924554 0.890890 S\n0.371934 0.619489 0.111888 S\n0.628066 0.380511 0.888112 S\n",
"nsites": 28,
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"elements": [
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"Cr",
"Ag",
"S"
],
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"density": 4.415245815882655,
"density_atomic": 0.04600255296879896,
"volume": 608.6618718528705,
"volume_molar": 13.090883812653814,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -179.27164664,
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"updated_at": "2021-11-28T01:36:54.499000Z",
"spacegroup": 2
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{
"id": "mp-780182",
"created_at": "2022-09-04T14:45:11.790901Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.098779 0.000000 0.000000\n4.522078 7.925090 0.000000\n4.268914 2.795872 10.425220\nLi Mn B O\n9 12 12 36\ndirect\n0.227351 0.030091 0.661526 Li\n0.388920 0.253224 0.156366 Li\n0.036509 0.903327 0.171101 Li\n0.260831 0.415719 0.914193 Li\n0.432578 0.576230 0.408662 Li\n0.552339 0.388327 0.677501 Li\n0.724032 0.565758 0.160390 Li\n0.744853 0.922650 0.407324 Li\n0.869013 0.711374 0.671838 Li\n0.074550 0.233851 0.132167 Mn\n0.260878 0.070684 0.885611 Mn\n0.099630 0.588616 0.383723 Mn\n0.557540 0.094747 0.628979 Mn\n0.394721 0.587025 0.126953 Mn\n0.790573 0.262469 0.383653 Mn\n0.221922 0.720645 0.630265 Mn\n0.621474 0.445702 0.881422 Mn\n0.398440 0.948269 0.382806 Mn\n0.908866 0.382903 0.627983 Mn\n0.708230 0.912362 0.130557 Mn\n0.915556 0.763399 0.882080 Mn\n0.065609 0.579581 0.126068 B\n0.446795 0.272228 0.373027 B\n0.244220 0.390205 0.621279 B\n0.739183 0.238549 0.126863 B\n0.586654 0.107358 0.876681 B\n0.096826 0.924971 0.374724 B\n0.905409 0.058318 0.630935 B\n0.396849 0.906308 0.127354 B\n0.263669 0.741695 0.867949 B\n0.751262 0.620374 0.371067 B\n0.565653 0.739730 0.629967 B\n0.944116 0.414987 0.872845 B\n0.051493 0.103637 0.337623 O\n0.010909 0.130009 0.619158 O\n0.167475 0.414717 0.106711 O\n0.391033 0.187819 0.337424 O\n0.122962 0.655734 0.173692 O\n0.299343 0.207911 0.653601 O\n0.590479 0.349632 0.073016 O\n0.080443 0.497537 0.594387 O\n0.809050 0.063406 0.140697 O\n0.587571 0.176682 0.437439 O\n0.098836 0.319104 0.915372 O\n0.375849 0.454341 0.340467 O\n0.527056 0.043914 0.816856 O\n0.997950 0.856993 0.364857 O\n0.353439 0.460240 0.612264 O\n0.803030 0.315814 0.168718 O\n0.236936 0.986215 0.091940 O\n0.741377 0.173068 0.598756 O\n0.502125 0.736349 0.130793 O\n0.519790 0.281686 0.866128 O\n0.250134 0.813185 0.419865 O\n0.715877 0.981493 0.944549 O\n0.192006 0.662532 0.835191 O\n0.678587 0.530268 0.355495 O\n0.444501 0.008725 0.159536 O\n0.629531 0.556038 0.690080 O\n0.901465 0.674879 0.094389 O\n0.412594 0.818985 0.586738 O\n0.199507 0.917057 0.843882 O\n0.881307 0.539136 0.436290 O\n0.404048 0.634589 0.927779 O\n0.685916 0.805783 0.321025 O\n0.875015 0.327806 0.843351 O\n0.655617 0.834181 0.610748 O\n0.854838 0.590768 0.857489 O\n0.949165 0.879533 0.670813 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1530668362042626,
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