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{
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{
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{
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{
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"structure_string": "U2 Te2 O2\n1.0\n3.970250 0.000000 0.000000\n0.000000 3.970250 0.000000\n0.000000 0.000000 7.739782\nU Te O\n2 2 2\ndirect\n0.500000 0.000000 0.159632 U\n0.000000 0.500000 0.840368 U\n0.500000 0.000000 0.635992 Te\n0.000000 0.500000 0.364008 Te\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-758751",
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"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-1016830",
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"structure_string": "Mg1 Ti1 O3\n1.0\n3.842492 0.000000 0.000000\n0.000000 3.842492 0.000000\n0.000000 0.000000 3.842492\nMg Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1178111",
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"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",
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{
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"structure_string": "Hf6 Cd6 Ag2 F40\n1.0\n5.340493 -9.250005 0.000000\n5.340493 9.250005 0.000000\n0.000000 0.000000 8.472658\nHf Cd Ag F\n6 6 2 40\ndirect\n0.861042 0.582845 0.750000 Hf\n0.417155 0.278196 0.750000 Hf\n0.582845 0.721804 0.250000 Hf\n0.721804 0.138958 0.750000 Hf\n0.138958 0.417155 0.250000 Hf\n0.278196 0.861042 0.250000 Hf\n0.432700 0.270376 0.250000 Cd\n0.729624 0.162324 0.250000 Cd\n0.270376 0.837676 0.750000 Cd\n0.837676 0.567300 0.250000 Cd\n0.162324 0.432700 0.750000 Cd\n0.567300 0.729624 0.750000 Cd\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.056303 0.584727 0.750000 F\n0.797134 0.764566 0.250000 F\n0.943697 0.415273 0.250000 F\n0.366022 0.551391 0.250000 F\n0.814631 0.366022 0.750000 F\n0.584727 0.528424 0.250000 F\n0.145507 0.425239 0.485301 F\n0.235434 0.032567 0.250000 F\n0.058083 0.774684 0.250000 F\n0.716601 0.941917 0.250000 F\n0.202866 0.235434 0.750000 F\n0.551391 0.185369 0.750000 F\n0.941917 0.225316 0.750000 F\n0.145507 0.425239 0.014699 F\n0.967433 0.202866 0.250000 F\n0.425239 0.279731 0.985301 F\n0.774684 0.716601 0.750000 F\n0.854493 0.574761 0.985301 F\n0.854493 0.574761 0.514699 F\n0.574761 0.720269 0.485301 F\n0.764566 0.967433 0.750000 F\n0.279731 0.854493 0.014699 F\n0.415273 0.471576 0.750000 F\n0.225316 0.283399 0.250000 F\n0.471576 0.056303 0.250000 F\n0.528424 0.943697 0.750000 F\n0.720269 0.145507 0.514699 F\n0.279731 0.854493 0.485301 F\n0.425239 0.279731 0.514699 F\n0.448609 0.814631 0.250000 F\n0.283399 0.058083 0.750000 F\n0.000000 0.000000 0.500000 F\n0.574761 0.720269 0.014699 F\n0.032567 0.797134 0.750000 F\n0.185369 0.633978 0.250000 F\n0.633978 0.448609 0.750000 F\n0.666667 0.333333 0.250000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.750000 F\n0.720269 0.145507 0.985301 F\n",
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"elements": [
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],
"chemical_system": "Ag-Cd-F-Hf",
"density": 5.397804898159748,
"density_atomic": 0.06450906839687957,
"volume": 837.0916111789963,
"volume_molar": 9.335339836176122,
"formula_full": "Hf6 Cd6 Ag2 F40",
"formula_reduced": "Hf3Cd3AgF20",
"formula_anonymous": "AB3C3D20",
"energy": -326.58172144,
"energy_per_atom": -6.047809656296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.10172144,
"band_gap": 4.5892,
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"total_magnetization": 0.0132791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.607000Z",
"spacegroup": 176
},
{
"id": "mp-1191762",
"created_at": "2022-09-04T14:45:25.636176Z",
"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",
"nsites": 24,
"nelements": 4,
"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-Ga-Pr-S",
"density": 4.814612885767603,
"density_atomic": 0.04502531759063445,
"volume": 533.0334417228441,
"volume_molar": 13.375010066009267,
"formula_full": "Pr6 Ga2 Fe2 S14",
"formula_reduced": "Pr3GaFeS7",
"formula_anonymous": "ABC3D7",
"energy": -151.90393959,
"energy_per_atom": -6.32933081625,
"energy_above_hull": null,
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"formation_energy": null,
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"total_magnetization": 8.0000005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.181000Z",
"spacegroup": 173
}
]
}