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{
"id": "mp-1047438",
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{
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{
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"created_at": "2022-09-04T14:47:11.208471Z",
"structure_string": "Pr2 I6 O20\n1.0\n6.738551 0.000000 0.000000\n0.000000 7.552214 0.000000\n0.000000 3.553943 9.664175\nPr I O\n2 6 20\ndirect\n0.365434 0.239168 0.187625 Pr\n0.865434 0.760832 0.812375 Pr\n0.999208 0.886977 0.419318 I\n0.499208 0.113023 0.580682 I\n0.391741 0.833510 0.037998 I\n0.891741 0.166490 0.962002 I\n0.839911 0.470776 0.224285 I\n0.339911 0.529224 0.775715 I\n0.012070 0.697633 0.342978 O\n0.512070 0.302367 0.657022 O\n0.074297 0.345011 0.280607 O\n0.574297 0.654989 0.719393 O\n0.228447 0.698473 0.849792 O\n0.728447 0.301527 0.150208 O\n0.081696 0.097481 0.098569 O\n0.581696 0.902519 0.901431 O\n0.921393 0.651844 0.064539 O\n0.421393 0.348156 0.935461 O\n0.504471 0.954852 0.146788 O\n0.004471 0.045148 0.853212 O\n0.260953 0.963551 0.391055 O\n0.760953 0.036449 0.608945 O\n0.027479 0.743017 0.601986 O\n0.527479 0.256983 0.398014 O\n0.462732 0.590736 0.137951 O\n0.962732 0.409264 0.862049 O\n0.203337 0.283178 0.588633 O\n0.703337 0.716822 0.411367 O\n",
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{
"id": "mp-758501",
"created_at": "2022-09-04T14:47:11.502149Z",
"structure_string": "Li2 Ni2 F6\n1.0\n4.901269 -2.571369 0.000000\n4.901269 2.571369 0.000000\n3.552243 0.000000 4.244519\nLi Ni F\n2 2 6\ndirect\n0.702584 0.702584 0.702584 Li\n0.297416 0.297416 0.297416 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.729038 0.108296 0.394546 F\n0.108296 0.394546 0.729038 F\n0.394546 0.729038 0.108296 F\n0.605454 0.270962 0.891704 F\n0.891704 0.605454 0.270962 F\n0.270962 0.891704 0.605454 F\n",
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"spacegroup": 148
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{
"id": "mp-1522560",
"created_at": "2022-09-04T14:47:11.660964Z",
"structure_string": "Ba1 Sr1 Pr1 Hf1 O6\n1.0\n-0.000000 -4.398655 -4.398655\n4.398655 -0.000000 -4.398655\n4.398655 -4.398655 0.000000\nBa Sr Pr Hf O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Hf\n0.764407 0.235593 0.235593 O\n0.235593 0.764407 0.764407 O\n0.764407 0.235593 0.764407 O\n0.235593 0.764407 0.235593 O\n0.764407 0.764407 0.235593 O\n0.235593 0.235593 0.764407 O\n",
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"formula_full": "Ba1 Sr1 Pr1 Hf1 O6",
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"spacegroup": 216
},
{
"id": "mp-545643",
"created_at": "2022-09-04T14:47:11.751094Z",
"structure_string": "Ba2 C2 O6\n1.0\n2.756469 -4.774345 0.000000\n2.756469 4.774345 0.000000\n0.000000 0.000000 5.690802\nBa C O\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.250000 C\n0.000000 0.000000 0.750000 C\n0.726372 0.863186 0.250000 O\n0.136814 0.863186 0.250000 O\n0.863186 0.136814 0.750000 O\n0.863186 0.726372 0.750000 O\n0.273628 0.136814 0.750000 O\n0.136814 0.273628 0.250000 O\n",
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"volume": 149.78570995693735,
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"formula_full": "Ba2 C2 O6",
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{
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"created_at": "2022-09-04T14:47:11.948401Z",
"structure_string": "Li2 Mn2 F8\n1.0\n2.957944 -4.083456 0.000000\n2.957944 4.083456 0.000000\n0.000000 0.000000 6.431503\nLi Mn F\n2 2 8\ndirect\n0.636578 0.363422 0.250000 Li\n0.363422 0.636578 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.207680 0.235079 0.750000 F\n0.235079 0.207680 0.250000 F\n0.223689 0.776311 0.518937 F\n0.776311 0.223689 0.018937 F\n0.223689 0.776311 0.981063 F\n0.776311 0.223689 0.481063 F\n0.792320 0.764921 0.250000 F\n0.764921 0.792320 0.750000 F\n",
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"formula_full": "Li2 Mn2 F8",
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{
"id": "mp-624186",
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"structure_string": "La18 B6 C12 Br10\n1.0\n3.889296 0.000000 0.000000\n0.000000 7.981511 0.000000\n0.000000 0.000000 33.321921\nLa B C Br\n18 6 12 10\ndirect\n0.000000 0.804742 0.740791 La\n0.000000 0.650289 0.616948 La\n0.000000 0.084749 0.654403 La\n0.500000 0.950021 0.444500 La\n0.000000 0.451291 0.000000 La\n0.500000 0.349711 0.883052 La\n0.500000 0.195258 0.759209 La\n0.500000 0.915251 0.845597 La\n0.500000 0.349711 0.116948 La\n0.500000 0.915251 0.154403 La\n0.000000 0.049979 0.944500 La\n0.000000 0.049979 0.055500 La\n0.500000 0.195258 0.240791 La\n0.500000 0.950021 0.555500 La\n0.000000 0.084749 0.345597 La\n0.000000 0.650289 0.383052 La\n0.000000 0.804742 0.259209 La\n0.500000 0.548709 0.500000 La\n0.500000 0.862995 0.670143 B\n0.000000 0.137005 0.170143 B\n0.500000 0.226813 0.000000 B\n0.000000 0.137005 0.829857 B\n0.500000 0.862995 0.329857 B\n0.000000 0.773187 0.500000 B\n0.000000 0.728074 0.543413 C\n0.000000 0.027071 0.793565 C\n0.500000 0.864898 0.625413 C\n0.500000 0.972929 0.293565 C\n0.000000 0.135102 0.125413 C\n0.500000 0.271926 0.043413 C\n0.000000 0.135102 0.874587 C\n0.500000 0.972929 0.706435 C\n0.500000 0.271926 0.956587 C\n0.000000 0.027071 0.206435 C\n0.000000 0.728074 0.456587 C\n0.500000 0.864898 0.374587 C\n0.500000 0.574268 0.201972 Br\n0.500000 0.326763 0.597979 Br\n0.000000 0.214392 0.500000 Br\n0.000000 0.425732 0.298028 Br\n0.000000 0.425732 0.701972 Br\n0.000000 0.673237 0.097979 Br\n0.500000 0.785608 0.000000 Br\n0.000000 0.673237 0.902021 Br\n0.500000 0.574268 0.798028 Br\n0.500000 0.326763 0.402021 Br\n",
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{
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"created_at": "2022-09-04T14:47:12.013685Z",
"structure_string": "Ca6 Fe4 Cl4 O10\n1.0\n-3.949989 3.848044 0.000041\n-3.748580 -3.847913 1.244830\n-0.119866 3.828438 11.473155\nCa Fe Cl O\n6 4 4 10\ndirect\n0.500001 0.000000 0.000000 Ca\n0.999999 0.500000 0.000000 Ca\n0.152511 0.500000 0.694982 Ca\n0.652511 0.999999 0.694982 Ca\n0.347490 0.000000 0.305018 Ca\n0.847489 0.500001 0.305017 Ca\n0.418720 0.500000 0.162571 Fe\n0.081279 0.000000 0.837429 Fe\n0.918727 0.999998 0.162558 Fe\n0.581274 0.500001 0.837442 Fe\n0.297758 0.500001 0.404496 Cl\n0.797757 0.000000 0.404498 Cl\n0.202242 0.000001 0.595505 Cl\n0.702244 0.500000 0.595502 Cl\n0.499995 0.500000 0.000008 O\n0.000004 0.000000 0.999992 O\n0.342197 0.249998 0.815632 O\n0.842194 0.749996 0.815633 O\n0.842194 0.250003 0.815632 O\n0.342196 0.750001 0.815632 O\n0.157803 0.250002 0.184368 O\n0.657805 0.750004 0.184368 O\n0.657806 0.249997 0.184367 O\n0.157804 0.749998 0.184368 O\n",
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{
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"id": "mp-1147735",
"created_at": "2022-09-04T14:47:11.229166Z",
"structure_string": "Li8 Zn2 P4 S16\n1.0\n6.252211 0.000000 0.000000\n-1.797684 10.125244 0.000000\n-0.937001 -2.309699 10.020518\nLi Zn P S\n8 2 4 16\ndirect\n0.459040 0.878591 0.836794 Li\n0.987896 0.888226 0.314609 Li\n0.679044 0.263100 0.885292 Li\n0.047389 0.017750 0.002913 Li\n0.277592 0.499651 0.774915 Li\n0.183539 0.272750 0.389449 Li\n0.884882 0.737875 0.632251 Li\n0.404662 0.758070 0.139351 Li\n0.548557 0.014847 0.508485 Zn\n0.777536 0.503026 0.261114 Zn\n0.344596 0.634221 0.451709 P\n0.109030 0.120571 0.694598 P\n0.599612 0.136750 0.196809 P\n0.847059 0.642197 0.957543 P\n0.803289 0.299777 0.328064 S\n0.053323 0.810589 0.079967 S\n0.301474 0.280596 0.823288 S\n0.539085 0.807966 0.579708 S\n0.534930 0.680742 0.933058 S\n0.806671 0.175248 0.666520 S\n0.032093 0.680444 0.417836 S\n0.294507 0.174691 0.180253 S\n0.624072 0.969833 0.285474 S\n0.861318 0.476397 0.042017 S\n0.096449 0.949715 0.769830 S\n0.359887 0.481512 0.543248 S\n0.207052 0.082841 0.501917 S\n0.446070 0.588834 0.266303 S\n0.694694 0.084976 0.011019 S\n0.944654 0.588215 0.775669 S\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.155102442323401,
"density_atomic": 0.047292465783967626,
"volume": 634.3505144570014,
"volume_molar": 12.733826964128257,
"formula_full": "Li8 Zn2 P4 S16",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -137.6320465,
"energy_per_atom": -4.587734883333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.5840465,
"band_gap": 2.7908,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.915000Z",
"spacegroup": 1
},
{
"id": "mp-1147692",
"created_at": "2022-09-04T14:47:11.255351Z",
"structure_string": "Li20 Zn2 P8 S32\n1.0\n-7.905190 -6.502543 0.034192\n7.917922 -6.502679 -0.017531\n-0.006242 6.504378 12.391280\nLi Zn P S\n20 2 8 32\ndirect\n0.716473 0.471931 0.493964 Li\n0.216874 0.972062 0.501560 Li\n0.954005 0.721736 0.997649 Li\n0.469916 0.232623 0.002299 Li\n0.417824 0.160470 0.250589 Li\n0.898720 0.647095 0.250558 Li\n0.161649 0.911483 0.748664 Li\n0.976546 0.212220 0.500393 Li\n0.475817 0.713946 0.495320 Li\n0.719862 0.967026 0.002354 Li\n0.651532 0.901216 0.249339 Li\n0.162304 0.413057 0.253881 Li\n0.908980 0.160328 0.748764 Li\n0.397856 0.654031 0.742497 Li\n0.047652 0.046446 0.243381 Li\n0.796650 0.802851 0.742583 Li\n0.571386 0.063785 0.489378 Li\n0.067919 0.571144 0.492162 Li\n0.825085 0.324357 0.001568 Li\n0.321813 0.826064 0.993703 Li\n0.647173 0.398706 0.746125 Zn\n0.226825 0.470084 0.001457 Zn\n0.839820 0.838561 0.500233 P\n0.345395 0.337101 0.499809 P\n0.098094 0.094479 0.002412 P\n0.578228 0.591279 0.997981 P\n0.786933 0.277925 0.249758 P\n0.276350 0.783620 0.243240 P\n0.028967 0.527651 0.749204 P\n0.532395 0.034995 0.751019 P\n0.500219 0.276904 0.447584 S\n0.995959 0.779907 0.446621 S\n0.730315 0.518990 0.937863 S\n0.248041 0.033232 0.945355 S\n0.585762 0.289737 0.195154 S\n0.068214 0.789466 0.191310 S\n0.818552 0.541801 0.698498 S\n0.332728 0.047238 0.696857 S\n0.780641 0.993732 0.446329 S\n0.284784 0.494099 0.450417 S\n0.034308 0.250763 0.946807 S\n0.522905 0.743593 0.940009 S\n0.798169 0.070566 0.196842 S\n0.292391 0.577856 0.190290 S\n0.042124 0.328993 0.696831 S\n0.547514 0.830857 0.693813 S\n0.666338 0.666815 0.159294 S\n0.183531 0.181027 0.167271 S\n0.931350 0.931282 0.667459 S\n0.421222 0.417893 0.667544 S\n0.864880 0.355893 0.416777 S\n0.354118 0.853315 0.409164 S\n0.106952 0.611084 0.919759 S\n0.613672 0.114261 0.917348 S\n0.167787 0.161370 0.441723 S\n0.666566 0.663707 0.441765 S\n0.399025 0.411054 0.931586 S\n0.916063 0.922599 0.943813 S\n0.402092 0.908029 0.192489 S\n0.914413 0.403899 0.199002 S\n0.661053 0.160755 0.696014 S\n0.145875 0.657622 0.697062 S\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.008954957110656,
"density_atomic": 0.04859637556814364,
"volume": 1275.8153108159538,
"volume_molar": 12.392160299188427,
"formula_full": "Li20 Zn2 P8 S32",
"formula_reduced": "Li10Zn(PS4)4",
"formula_anonymous": "AB4C10D16",
"energy": -285.97359288,
"energy_per_atom": -4.612477304516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.87759288,
"band_gap": 2.6896000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.063000Z",
"spacegroup": 1
}
]
}