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{
"id": "mp-12627",
"created_at": "2022-09-04T14:40:55.815996Z",
"structure_string": "Nb6 S8\n1.0\n4.833916 -8.372588 0.000000\n4.833916 8.372588 0.000000\n0.000000 0.000000 3.408545\nNb S\n6 8\ndirect\n0.513885 0.885059 0.750000 Nb\n0.628826 0.513885 0.250000 Nb\n0.885059 0.371174 0.250000 Nb\n0.114941 0.628826 0.750000 Nb\n0.371174 0.486115 0.750000 Nb\n0.486115 0.114941 0.250000 Nb\n0.653733 0.710740 0.750000 S\n0.942993 0.653733 0.250000 S\n0.710740 0.057007 0.250000 S\n0.289260 0.942993 0.750000 S\n0.057007 0.346267 0.750000 S\n0.346267 0.289260 0.250000 S\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
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{
"id": "mp-1207583",
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},
{
"id": "mp-6662",
"created_at": "2022-09-04T14:40:55.826972Z",
"structure_string": "Na2 Sr6 Ir2 O12\n1.0\n4.797683 -4.863994 0.000000\n4.797683 4.863994 0.000000\n-0.133538 0.000000 6.830694\nNa Sr Ir O\n2 6 2 12\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.250000 0.892134 0.607866 Sr\n0.607866 0.250000 0.892134 Sr\n0.892134 0.607866 0.250000 Sr\n0.750000 0.107866 0.392134 Sr\n0.392134 0.750000 0.107866 Sr\n0.107866 0.392134 0.750000 Sr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.944328 0.279351 0.076780 O\n0.076780 0.944328 0.279351 O\n0.279351 0.076780 0.944328 O\n0.555672 0.423220 0.220649 O\n0.220649 0.555672 0.423220 O\n0.423220 0.220649 0.555672 O\n0.055672 0.720649 0.923220 O\n0.923220 0.055672 0.720649 O\n0.720649 0.923220 0.055672 O\n0.444328 0.576780 0.779351 O\n0.576780 0.779351 0.444328 O\n0.779351 0.444328 0.576780 O\n",
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],
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"density": 5.98025044027618,
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"volume": 318.8008023428617,
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"formula_full": "Na2 Sr6 Ir2 O12",
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"formula_anonymous": "ABC3D6",
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},
{
"id": "mp-9549",
"created_at": "2022-09-04T14:40:55.835071Z",
"structure_string": "Sc3 Fe3 Ge3\n1.0\n3.248044 -5.625777 0.000000\n3.248044 5.625777 0.000000\n0.000000 0.000000 3.961211\nSc Fe Ge\n3 3 3\ndirect\n0.578175 0.000000 0.500000 Sc\n0.421825 0.421825 0.500000 Sc\n0.000000 0.578175 0.500000 Sc\n0.227532 0.000000 0.000000 Fe\n0.772468 0.772468 0.000000 Fe\n0.000000 0.227532 0.000000 Fe\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n",
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},
{
"id": "mp-1244896",
"created_at": "2022-09-04T14:40:55.840123Z",
"structure_string": "Ga50 N50\n1.0\n12.566086 0.022080 0.106172\n0.029058 12.944762 0.022309\n0.089271 0.004703 14.145334\nGa N\n50 50\ndirect\n0.946058 0.543226 0.407053 Ga\n0.095514 0.710673 0.550981 Ga\n0.284003 0.379157 0.080882 Ga\n0.086330 0.494449 0.119688 Ga\n0.451847 0.122999 0.288196 Ga\n0.505533 0.662369 0.673365 Ga\n0.048604 0.484507 0.600913 Ga\n0.373270 0.718014 0.265009 Ga\n0.110609 0.310276 0.422697 Ga\n0.577240 0.119838 0.749391 Ga\n0.402851 0.365036 0.238402 Ga\n0.188138 0.583470 0.946750 Ga\n0.135875 0.340326 0.237415 Ga\n0.654281 0.593630 0.322222 Ga\n0.035910 0.636968 0.724447 Ga\n0.722076 0.000392 0.683286 Ga\n0.145492 0.383303 0.948780 Ga\n0.490498 0.943856 0.676363 Ga\n0.053523 0.131006 0.486370 Ga\n0.640781 0.199161 0.220834 Ga\n0.582956 0.967722 0.871576 Ga\n0.571830 0.788732 0.805898 Ga\n0.435381 0.958721 0.992969 Ga\n0.478940 0.553185 0.212646 Ga\n0.860110 0.882690 0.578110 Ga\n0.888235 0.561587 0.231198 Ga\n0.871267 0.644253 0.564414 Ga\n0.461523 0.877976 0.373974 Ga\n0.282598 0.200430 0.171667 Ga\n0.261675 0.932471 0.441176 Ga\n0.169967 0.550329 0.413855 Ga\n0.300477 0.707204 0.458459 Ga\n0.264343 0.523980 0.255024 Ga\n0.671285 0.568188 0.091814 Ga\n0.181021 0.710871 0.187653 Ga\n0.706963 0.766901 0.403366 Ga\n0.058342 0.761169 0.323396 Ga\n0.036925 0.920975 0.499790 Ga\n0.632205 0.406489 0.236432 Ga\n0.339877 0.953017 0.821378 Ga\n0.083718 0.023071 0.337566 Ga\n0.256575 0.837437 0.021941 Ga\n0.060081 0.756106 0.020844 Ga\n0.437933 0.806000 0.552101 Ga\n0.933485 0.755585 0.163067 Ga\n0.644919 0.835971 0.584444 Ga\n0.394595 0.930074 0.166083 Ga\n0.294585 0.229426 0.365263 Ga\n0.855432 0.862523 0.301533 Ga\n0.000505 0.417337 0.806185 Ga\n0.492760 0.463392 0.495808 N\n0.170176 0.836622 0.510430 N\n0.830818 0.793992 0.769979 N\n0.899346 0.346790 0.029955 N\n0.808832 0.285805 0.412798 N\n0.279440 0.203136 0.623796 N\n0.427207 0.586389 0.966531 N\n0.709298 0.399918 0.707072 N\n0.320861 0.463999 0.708746 N\n0.033046 0.903720 0.759653 N\n0.332292 0.133739 0.623205 N\n0.517556 0.383955 0.516914 N\n0.775343 0.229255 0.879629 N\n0.793738 0.800904 0.842298 N\n0.756362 0.355225 0.420325 N\n0.997393 0.894530 0.359678 N\n0.309225 0.804457 0.154609 N\n0.861550 0.982218 0.011112 N\n0.880900 0.641157 0.943254 N\n0.173474 0.118732 0.912216 N\n0.696678 0.474681 0.669557 N\n0.494088 0.562750 0.918158 N\n0.688982 0.073249 0.423824 N\n0.693931 0.244942 0.908577 N\n0.064521 0.445236 0.469538 N\n0.106835 0.985739 0.106120 N\n0.911796 0.152010 0.201404 N\n0.143324 0.029907 0.166282 N\n0.138893 0.630084 0.075137 N\n0.775918 0.759572 0.535729 N\n0.574401 0.831680 0.456819 N\n0.673324 0.824005 0.082532 N\n0.262763 0.442721 0.653251 N\n0.534774 0.186456 0.080469 N\n0.343346 0.277134 0.831286 N\n0.949264 0.158999 0.129681 N\n0.425881 0.273050 0.859173 N\n0.323263 0.696432 0.788198 N\n0.818186 0.368883 0.056165 N\n0.484933 0.138669 0.031248 N\n0.875171 0.556782 0.926326 N\n0.091874 0.964261 0.738808 N\n0.087129 0.099433 0.914999 N\n0.738129 0.525659 0.216652 N\n0.609452 0.812339 0.137189 N\n0.466005 0.975133 0.273332 N\n0.860357 0.000643 0.934222 N\n0.349708 0.777690 0.807726 N\n0.052795 0.658626 0.421494 N\n0.670939 0.108989 0.494017 N\n",
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"volume": 2300.8176225131565,
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"formula_full": "Ga50 N50",
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"spacegroup": 1
},
{
"id": "mp-1178611",
"created_at": "2022-09-04T14:40:55.843086Z",
"structure_string": "Zr2 P4 O20\n1.0\n6.706627 0.000000 0.000000\n0.000000 5.448276 0.000000\n0.000000 1.865572 12.434571\nZr P O\n2 4 20\ndirect\n0.243709 0.805263 0.869255 Zr\n0.743709 0.194737 0.130745 Zr\n0.244826 0.247201 0.055712 P\n0.744826 0.752799 0.944288 P\n0.317406 0.357077 0.688560 P\n0.817406 0.642923 0.311440 P\n0.247036 0.072333 0.969765 O\n0.747036 0.927667 0.030235 O\n0.431896 0.199028 0.127368 O\n0.931896 0.800972 0.872632 O\n0.057025 0.196205 0.126083 O\n0.557025 0.803795 0.873917 O\n0.244409 0.518660 0.999561 O\n0.744409 0.481340 0.000439 O\n0.248114 0.093531 0.734289 O\n0.748114 0.906469 0.265711 O\n0.253259 0.540349 0.763798 O\n0.753259 0.459651 0.236202 O\n0.543558 0.365869 0.665265 O\n0.043558 0.634131 0.334735 O\n0.236261 0.438742 0.572881 O\n0.736261 0.561258 0.427119 O\n0.301287 0.076393 0.444624 O\n0.801287 0.923607 0.555376 O\n0.906312 0.063335 0.495680 O\n0.406312 0.936665 0.504320 O\n",
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"formula_full": "Zr2 P4 O20",
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{
"id": "mp-726248",
"created_at": "2022-09-04T14:40:55.846515Z",
"structure_string": "Li5 Br3 O2\n1.0\n-1.984039 1.984039 10.707760\n1.984039 -1.984039 10.707760\n1.984039 1.984039 -10.707760\nLi Br O\n5 3 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.685511 0.685511 0.000000 Li\n0.314489 0.314489 0.000000 Li\n0.092973 0.592973 0.500000 Li\n0.407027 0.907027 0.500000 Li\n0.000000 0.000000 0.000000 Br\n0.187251 0.187251 0.000000 Br\n0.812749 0.812749 0.000000 Br\n0.593369 0.593369 0.000000 O\n0.406631 0.406631 0.000000 O\n",
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"volume": 168.6005664404881,
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"formula_full": "Li5 Br3 O2",
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"spacegroup": 119
},
{
"id": "mp-1060435",
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"structure_string": "Ti1 H1\n1.0\n0.000000 2.094363 2.094363\n2.094363 0.000000 2.094363\n2.094363 2.094363 0.000000\nTi H\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 H\n",
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{
"id": "mp-1175638",
"created_at": "2022-09-04T14:40:55.849105Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.004670 0.000000 0.000000\n0.492063 9.787313 0.000000\n0.234190 2.194814 9.852675\nLi Mn Co O\n9 2 5 16\ndirect\n0.998304 0.749075 0.626901 Li\n0.499627 0.498318 0.244150 Li\n0.003402 0.249081 0.878484 Li\n0.500000 0.000000 0.500000 Li\n0.500373 0.501682 0.755850 Li\n0.001696 0.250925 0.373099 Li\n0.500000 0.000000 0.000000 Li\n0.996598 0.750919 0.121516 Li\n0.000000 0.500000 0.000000 Li\n0.004429 0.997003 0.751452 Mn\n0.995571 0.002997 0.248548 Mn\n0.497069 0.748517 0.373749 Co\n0.502931 0.251483 0.626251 Co\n0.492630 0.737962 0.880293 Co\n0.000000 0.500000 0.500000 Co\n0.507370 0.262038 0.119707 Co\n0.474244 0.867216 0.703322 O\n0.005841 0.626103 0.319766 O\n0.496679 0.360753 0.955032 O\n0.008261 0.124658 0.572276 O\n0.970253 0.633837 0.817705 O\n0.505208 0.377356 0.447815 O\n0.976900 0.127790 0.071877 O\n0.463929 0.874789 0.196210 O\n0.494792 0.622644 0.552185 O\n0.029747 0.366163 0.182295 O\n0.536071 0.125211 0.803790 O\n0.991739 0.875342 0.427724 O\n0.994159 0.373897 0.680234 O\n0.525756 0.132784 0.296678 O\n0.023100 0.872210 0.928123 O\n0.503321 0.639247 0.044968 O\n",
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"volume": 289.7439761067293,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Mg4 Si6\n1.0\n3.527203 0.000000 0.000000\n-1.687529 5.864796 0.000000\n-1.592080 -1.990374 8.772802\nMg Si\n4 6\ndirect\n0.416482 0.713802 0.590261 Mg\n0.583518 0.286198 0.409739 Mg\n0.742295 0.091791 0.883488 Mg\n0.257705 0.908209 0.116512 Mg\n0.516608 0.614561 0.901468 Si\n0.483392 0.385439 0.098532 Si\n0.848886 0.439315 0.719662 Si\n0.151114 0.560685 0.280338 Si\n0.141500 0.115050 0.632527 Si\n0.858500 0.884950 0.367473 Si\n",
"nsites": 10,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4314922796458975,
"density_atomic": 0.05510338862670844,
"volume": 181.47704250538652,
"volume_molar": 10.928802946759406,
"formula_full": "Mg4 Si6",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -37.56697495,
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"energy_uncorrected": -37.99297495,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:57.172000Z",
"spacegroup": 2
},
{
"id": "mp-1178530",
"created_at": "2022-09-04T14:40:55.953857Z",
"structure_string": "Be2 Cl2 O2\n1.0\n13.708053 -1.355312 0.000000\n13.708053 1.355312 0.000000\n13.574053 0.000000 2.343641\nBe Cl O\n2 2 2\ndirect\n0.198341 0.198341 0.198341 Be\n0.801659 0.801659 0.801659 Be\n0.379478 0.379478 0.379478 Cl\n0.620522 0.620522 0.620522 Cl\n0.134691 0.134691 0.134691 O\n0.865309 0.865309 0.865309 O\n",
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"elements": [
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],
"chemical_system": "Be-Cl-O",
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"volume": 87.0835532561824,
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"formula_full": "Be2 Cl2 O2",
"formula_reduced": "BeClO",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:57.402000Z",
"spacegroup": 166
},
{
"id": "mp-565814",
"created_at": "2022-09-04T14:40:55.836530Z",
"structure_string": "Fe16 O24\n1.0\n-4.778057 4.778057 4.778057\n4.778057 -4.778057 4.778057\n4.778057 4.778057 -4.778057\nFe O\n16 24\ndirect\n0.250000 0.211939 0.961939 Fe\n0.288061 0.538061 0.750000 Fe\n0.750000 0.788061 0.038061 Fe\n0.038061 0.750000 0.788061 Fe\n0.250000 0.711939 0.461939 Fe\n0.961939 0.250000 0.211939 Fe\n0.538061 0.750000 0.288061 Fe\n0.461939 0.250000 0.711939 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.288061 0.538061 Fe\n0.211939 0.961939 0.250000 Fe\n0.788061 0.038061 0.750000 Fe\n0.711939 0.461939 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.273582 0.006498 0.047562 O\n0.267084 0.773582 0.726019 O\n0.726019 0.267084 0.773582 O\n0.047562 0.273582 0.006498 O\n0.493502 0.767084 0.041064 O\n0.006498 0.047562 0.273582 O\n0.226019 0.452438 0.458936 O\n0.547562 0.541064 0.773981 O\n0.506498 0.232916 0.958936 O\n0.232916 0.958936 0.506498 O\n0.541064 0.773981 0.547562 O\n0.958936 0.506498 0.232916 O\n0.952438 0.726418 0.993502 O\n0.041064 0.493502 0.767084 O\n0.732916 0.226418 0.273981 O\n0.773981 0.547562 0.541064 O\n0.452438 0.458936 0.226019 O\n0.767084 0.041064 0.493502 O\n0.458936 0.226019 0.452438 O\n0.773582 0.726019 0.267084 O\n0.993502 0.952438 0.726418 O\n0.226418 0.273981 0.732916 O\n0.726418 0.993502 0.952438 O\n0.273981 0.732916 0.226418 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Fe-O",
"density": 4.861809518610571,
"density_atomic": 0.09167396613994874,
"volume": 436.32889122454156,
"volume_molar": 6.5690850015222955,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -319.70310177,
"energy_per_atom": -7.9925775442499996,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -267.11910177,
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"updated_at": "2021-11-28T01:34:59.851000Z",
"spacegroup": 206
}
]
}