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{
"id": "mp-1518380",
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{
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"structure_string": "Pr6 Ga2 Fe2 S14\n1.0\n5.050790 -8.748225 0.000000\n5.050790 8.748225 0.000000\n0.000000 0.000000 6.031776\nPr Ga Fe S\n6 2 2 14\ndirect\n0.855979 0.228198 0.292413 Pr\n0.771802 0.627780 0.292413 Pr\n0.372220 0.144021 0.292413 Pr\n0.144021 0.771802 0.792413 Pr\n0.228198 0.372220 0.792413 Pr\n0.627780 0.855979 0.792413 Pr\n0.333333 0.666667 0.372818 Ga\n0.666667 0.333333 0.872818 Ga\n0.000000 0.000000 0.502533 Fe\n0.000000 0.000000 0.002533 Fe\n0.141650 0.233815 0.241369 S\n0.766185 0.907835 0.241369 S\n0.092165 0.858350 0.241369 S\n0.858350 0.766185 0.741369 S\n0.233815 0.092165 0.741369 S\n0.907835 0.141650 0.741369 S\n0.577104 0.094924 0.021539 S\n0.905076 0.482180 0.021539 S\n0.517820 0.422896 0.021539 S\n0.422896 0.905076 0.521539 S\n0.094924 0.517820 0.521539 S\n0.482180 0.577104 0.521539 S\n0.333333 0.666667 0.000824 S\n0.666667 0.333333 0.500824 S\n",
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"formula_full": "Pr6 Ga2 Fe2 S14",
"formula_reduced": "Pr3GaFeS7",
"formula_anonymous": "ABC3D7",
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},
{
"id": "mp-1009459",
"created_at": "2022-09-04T14:45:25.635395Z",
"structure_string": "Nb1 C1\n1.0\n2.806433 0.000000 0.000000\n0.000000 2.806433 0.000000\n0.000000 0.000000 2.806433\nNb C\n1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 C\n",
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"volume": 22.10365204752759,
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"formula_full": "Nb1 C1",
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"updated_at": "2021-11-28T01:36:56.368000Z",
"spacegroup": 221
},
{
"id": "mp-1025021",
"created_at": "2022-09-04T14:45:25.098191Z",
"structure_string": "Yb1 Mg1 Cu4\n1.0\n0.000000 3.581850 3.581850\n3.581850 0.000000 3.581850\n3.581850 3.581850 0.000000\nYb Mg Cu\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Mg\n0.625305 0.625305 0.625305 Cu\n0.625305 0.625305 0.124084 Cu\n0.625305 0.124084 0.625305 Cu\n0.124084 0.625305 0.625305 Cu\n",
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"updated_at": "2021-11-28T01:37:10.746000Z",
"spacegroup": 216
},
{
"id": "mp-1041312",
"created_at": "2022-09-04T14:45:25.711810Z",
"structure_string": "Ba1 Mn4 O8\n1.0\n2.822920 -4.889441 0.000000\n2.822920 4.889441 0.000000\n0.000000 0.000000 7.772888\nBa Mn O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.758223 Mn\n0.666667 0.333333 0.758223 Mn\n0.333333 0.666667 0.241777 Mn\n0.666667 0.333333 0.241777 Mn\n0.359736 0.359736 0.714546 O\n0.640264 0.000000 0.714546 O\n0.000000 0.640264 0.714546 O\n0.640264 0.640264 0.285454 O\n0.000000 0.359736 0.285454 O\n0.359736 0.000000 0.285454 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"density_atomic": 0.06058612353865834,
"volume": 214.57058548571865,
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"formula_full": "Ba1 Mn4 O8",
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"formula_anonymous": "AB4C8",
"energy": -101.83529532,
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"updated_at": "2021-11-28T01:36:56.978000Z",
"spacegroup": 162
},
{
"id": "mp-1178111",
"created_at": "2022-09-04T14:45:25.686829Z",
"structure_string": "Li10 Co3 Ni7 O20\n1.0\n1.419442 11.351212 0.000000\n-1.419442 11.351212 0.000000\n0.000000 4.490795 10.762438\nLi Co Ni O\n10 3 7 20\ndirect\n0.700008 0.700008 0.351122 Li\n0.699871 0.699871 0.850356 Li\n0.899470 0.899470 0.947912 Li\n0.899572 0.899572 0.450956 Li\n0.501186 0.501186 0.747368 Li\n0.498814 0.498814 0.252632 Li\n0.299992 0.299992 0.648878 Li\n0.300129 0.300129 0.149644 Li\n0.100530 0.100530 0.052088 Li\n0.100428 0.100428 0.549044 Li\n0.900506 0.900506 0.198990 Co\n0.500000 0.500000 0.500000 Co\n0.099494 0.099494 0.801010 Co\n0.902832 0.902832 0.699780 Ni\n0.699791 0.699791 0.101701 Ni\n0.700204 0.700204 0.597895 Ni\n0.299796 0.299796 0.402105 Ni\n0.500000 0.500000 0.000000 Ni\n0.300209 0.300209 0.898299 Ni\n0.097168 0.097168 0.300220 Ni\n0.800144 0.800144 0.523765 O\n0.990795 0.990795 0.131292 O\n0.599621 0.599621 0.911893 O\n0.810261 0.810261 0.269664 O\n0.800960 0.800960 0.785626 O\n0.997579 0.997579 0.392166 O\n0.002421 0.002421 0.607834 O\n0.591057 0.591057 0.417810 O\n0.800811 0.800811 0.009470 O\n0.009205 0.009205 0.868708 O\n0.401295 0.401295 0.812907 O\n0.189739 0.189739 0.730336 O\n0.400482 0.400482 0.309087 O\n0.408943 0.408943 0.582190 O\n0.598705 0.598705 0.187093 O\n0.199856 0.199856 0.476235 O\n0.199189 0.199189 0.990530 O\n0.199040 0.199040 0.214374 O\n0.599518 0.599518 0.690913 O\n0.400379 0.400379 0.088107 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.678061830392418,
"density_atomic": 0.11533455565939149,
"volume": 346.8171336102327,
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"formula_full": "Li10 Co3 Ni7 O20",
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"energy": -242.83604944,
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{
"id": "mp-758751",
"created_at": "2022-09-04T14:45:25.680260Z",
"structure_string": "Li10 Ni16 O32\n1.0\n7.602380 0.012013 -0.048497\n2.667375 5.925738 0.066099\n0.460419 -2.663002 12.082034\nLi Ni O\n10 16 32\ndirect\n0.243889 0.127131 0.874998 Li\n0.135377 0.812541 0.182414 Li\n0.259451 0.630806 0.372477 Li\n0.359904 0.436766 0.560530 Li\n0.494084 0.244490 0.753921 Li\n0.374243 0.939422 0.061006 Li\n0.777575 0.384804 0.614749 Li\n0.874114 0.181794 0.821408 Li\n0.754127 0.878155 0.114178 Li\n0.843494 0.675800 0.323974 Li\n0.066824 0.399100 0.093563 Ni\n0.190120 0.214551 0.282192 Ni\n0.310334 0.031501 0.470010 Ni\n0.062860 0.904351 0.593434 Ni\n0.195369 0.716100 0.781588 Ni\n0.313515 0.528295 0.967752 Ni\n0.436058 0.345735 0.157245 Ni\n0.561780 0.156396 0.342441 Ni\n0.432230 0.852183 0.659174 Ni\n0.557837 0.662361 0.845291 Ni\n0.685814 0.468133 0.031667 Ni\n0.808968 0.287227 0.219739 Ni\n0.929223 0.094166 0.404199 Ni\n0.689198 0.965923 0.530164 Ni\n0.816632 0.777775 0.717976 Ni\n0.938518 0.595876 0.904522 Ni\n0.024412 0.166114 0.533329 O\n0.101079 0.130469 0.152261 O\n0.040814 0.667166 0.039812 O\n0.179889 0.485587 0.226984 O\n0.104650 0.639334 0.650565 O\n0.223980 0.450094 0.836296 O\n0.327728 0.255058 0.030661 O\n0.303088 0.295521 0.406794 O\n0.438485 0.121988 0.600753 O\n0.473882 0.078663 0.209137 O\n0.181644 0.948334 0.335389 O\n0.170208 0.983854 0.736134 O\n0.404309 0.607871 0.099769 O\n0.326805 0.764635 0.531086 O\n0.300378 0.804748 0.909825 O\n0.526468 0.422614 0.289028 O\n0.457707 0.570648 0.718933 O\n0.697310 0.215270 0.092595 O\n0.666465 0.227200 0.474365 O\n0.582945 0.395137 0.892602 O\n0.821294 0.019230 0.274636 O\n0.796050 0.044033 0.659968 O\n0.527695 0.929045 0.791066 O\n0.590602 0.896453 0.400199 O\n0.702944 0.712741 0.592159 O\n0.650047 0.735086 0.980016 O\n0.811514 0.546317 0.163400 O\n0.910326 0.354925 0.348794 O\n0.815498 0.520363 0.777093 O\n0.961969 0.331074 0.954545 O\n0.933276 0.849203 0.843029 O\n0.944451 0.829469 0.451516 O\n",
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{
"id": "mp-607225",
"created_at": "2022-09-04T14:45:25.133044Z",
"structure_string": "Mn4 Ga10\n1.0\n8.847074 0.000000 0.000000\n0.000000 8.847074 0.000000\n0.000000 0.000000 2.701908\nMn Ga\n4 10\ndirect\n0.678651 0.178651 0.500000 Mn\n0.321349 0.821349 0.500000 Mn\n0.178651 0.321349 0.500000 Mn\n0.821349 0.678651 0.500000 Mn\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.564785 0.706870 0.000000 Ga\n0.435215 0.293130 0.000000 Ga\n0.064785 0.793130 0.000000 Ga\n0.935215 0.206870 0.000000 Ga\n0.293130 0.564785 0.000000 Ga\n0.706870 0.435215 0.000000 Ga\n0.206870 0.064785 0.000000 Ga\n0.793130 0.935215 0.000000 Ga\n",
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"formula_full": "Mn4 Ga10",
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{
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{
"id": "mp-1181548",
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"structure_string": "Cu8 W2 S8 Cl8\n1.0\n6.918446 7.331223 0.000000\n-6.918446 7.331223 0.000000\n0.000000 2.313175 5.672791\nCu W S Cl\n8 2 8 8\ndirect\n0.003168 0.265527 0.877542 Cu\n0.734473 0.996832 0.122458 Cu\n0.374946 0.625054 0.500000 Cu\n0.996832 0.734473 0.122458 Cu\n0.265527 0.003168 0.877542 Cu\n0.625054 0.374946 0.500000 Cu\n0.628583 0.628583 0.878029 Cu\n0.371417 0.371417 0.121971 Cu\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.849513 0.849513 0.885713 S\n0.150456 0.150456 0.613203 S\n0.849544 0.849544 0.386797 S\n0.148292 0.851180 0.749942 S\n0.150487 0.150487 0.114287 S\n0.851708 0.148820 0.250058 S\n0.851180 0.148292 0.749942 S\n0.148820 0.851708 0.250058 S\n0.501161 0.750043 0.131494 Cl\n0.501570 0.750165 0.631316 Cl\n0.249835 0.498430 0.368684 Cl\n0.249957 0.498839 0.868506 Cl\n0.750043 0.501161 0.131494 Cl\n0.498430 0.249835 0.368684 Cl\n0.498839 0.249957 0.868506 Cl\n0.750165 0.501570 0.631316 Cl\n",
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},
{
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"structure_string": "Li1 H1 Pd1\n1.0\n2.770985 0.000000 0.000000\n0.000000 2.770985 0.000000\n0.000000 0.000000 4.843876\nLi H Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 Pd\n",
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],
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"volume": 37.19301340699399,
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"formula_full": "Li1 H1 Pd1",
"formula_reduced": "LiHPd",
"formula_anonymous": "ABC",
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"spacegroup": 123
},
{
"id": "mp-1045351",
"created_at": "2022-09-04T14:45:25.194238Z",
"structure_string": "Ca2 Cr4 S8\n1.0\n-3.662041 3.732338 5.202711\n3.662041 -3.732338 5.202711\n3.662041 3.732338 -5.202711\nCa Cr S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.877479 0.127479 0.750000 Cr\n0.122521 0.872521 0.250000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.287797 0.763190 0.524607 S\n0.738583 0.763190 0.975393 S\n0.265959 0.783434 0.017476 S\n0.712203 0.236810 0.475393 S\n0.734041 0.751517 0.517476 S\n0.261417 0.236810 0.024607 S\n0.265959 0.248483 0.482524 S\n0.734041 0.216566 0.982524 S\n",
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"volume": 284.44209098118085,
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"formula_full": "Ca2 Cr4 S8",
"formula_reduced": "Ca(CrS2)2",
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]
}