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{
"id": "mp-5605",
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{
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{
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},
{
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"structure_string": "Yb2 Pt1 Au1\n1.0\n0.000000 3.508990 3.508990\n3.508990 0.000000 3.508990\n3.508990 3.508990 0.000000\nYb Pt Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Th4 Ni2 B20\n1.0\n4.177780 0.000000 0.000000\n0.000000 5.648289 0.000000\n0.000000 0.000000 11.204468\nTh Ni B\n4 2 20\ndirect\n0.500000 0.306482 0.863316 Th\n0.500000 0.693518 0.136684 Th\n0.500000 0.806482 0.636684 Th\n0.500000 0.193518 0.363316 Th\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.124586 0.540544 B\n0.000000 0.875414 0.459456 B\n0.000000 0.624586 0.959456 B\n0.000000 0.375414 0.040544 B\n0.000000 0.152380 0.697357 B\n0.000000 0.847620 0.302643 B\n0.300192 0.202066 0.113918 B\n0.300192 0.797934 0.886082 B\n0.699808 0.702066 0.386082 B\n0.699808 0.297934 0.613918 B\n0.699808 0.797934 0.886082 B\n0.699808 0.202066 0.113918 B\n0.300192 0.297934 0.613918 B\n0.300192 0.702066 0.386082 B\n0.000000 0.036673 0.188793 B\n0.000000 0.963327 0.811207 B\n0.000000 0.536673 0.311207 B\n0.000000 0.463327 0.688793 B\n0.000000 0.347620 0.197357 B\n0.000000 0.652380 0.802643 B\n",
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"spacegroup": 55
},
{
"id": "mp-1222668",
"created_at": "2022-09-04T14:42:23.984165Z",
"structure_string": "Li2 Al1 Ga1\n1.0\n0.000000 3.130284 3.130284\n3.130284 0.000000 3.130284\n3.130284 3.130284 0.000000\nLi Al Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"formula_full": "Li2 Al1 Ga1",
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},
{
"id": "mp-1174525",
"created_at": "2022-09-04T14:42:23.473706Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.490829 7.444827 0.000000\n-1.490829 7.444827 0.000000\n0.000000 2.942509 9.679823\nLi Mn Co O\n7 2 3 12\ndirect\n0.496434 0.496434 0.265609 Li\n0.171755 0.171755 0.736627 Li\n0.828245 0.828245 0.263373 Li\n0.503566 0.503566 0.734391 Li\n0.163917 0.163917 0.262876 Li\n0.836083 0.836083 0.737124 Li\n0.000000 0.000000 0.500000 Li\n0.336877 0.336877 0.994774 Mn\n0.663123 0.663123 0.005226 Mn\n0.340027 0.340027 0.497803 Co\n0.000000 0.000000 0.000000 Co\n0.659973 0.659973 0.502197 Co\n0.575878 0.575878 0.897451 O\n0.252478 0.252478 0.390268 O\n0.917007 0.917007 0.883892 O\n0.593998 0.593998 0.382316 O\n0.247188 0.247188 0.888242 O\n0.911540 0.911540 0.381155 O\n0.406002 0.406002 0.617684 O\n0.082993 0.082993 0.116108 O\n0.747522 0.747522 0.609732 O\n0.424122 0.424122 0.102549 O\n0.088460 0.088460 0.618845 O\n0.752812 0.752812 0.111758 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-1073532",
"created_at": "2022-09-04T14:42:22.316927Z",
"structure_string": "Mg4 Si8\n1.0\n2.237420 4.820736 0.000000\n-2.237420 4.820736 0.000000\n0.000000 1.884464 9.978768\nMg Si\n4 8\ndirect\n0.553366 0.553366 0.645519 Mg\n0.891970 0.891970 0.857562 Mg\n0.108030 0.108030 0.142438 Mg\n0.446634 0.446634 0.354481 Mg\n0.588695 0.588695 0.903712 Si\n0.875796 0.875796 0.570325 Si\n0.124204 0.124204 0.429675 Si\n0.809922 0.809922 0.143008 Si\n0.259161 0.259161 0.617559 Si\n0.190078 0.190078 0.856992 Si\n0.411305 0.411305 0.096288 Si\n0.740839 0.740839 0.382441 Si\n",
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{
"id": "mp-754904",
"created_at": "2022-09-04T14:42:21.364866Z",
"structure_string": "Li6 Nb2 V4 O12\n1.0\n0.000103 1.538280 -2.514945\n9.834181 2.969637 0.088336\n2.545661 -7.106066 -2.618385\nLi Nb V O\n6 2 4 12\ndirect\n0.416667 0.249999 0.083332 Li\n0.916671 0.750002 0.583341 Li\n0.259022 0.737295 0.255458 Li\n0.759002 0.237331 0.755457 Li\n0.074332 0.262675 0.411213 Li\n0.574318 0.762697 0.911208 Li\n0.666589 0.000056 0.333275 Nb\n0.166714 0.499949 0.833387 Nb\n0.495798 0.503606 0.495254 V\n0.337543 0.996393 0.671414 V\n0.995748 0.003690 0.995241 V\n0.837592 0.496302 0.171430 V\n0.623737 0.884460 0.131983 O\n0.123719 0.384513 0.632016 O\n0.209596 0.615541 0.034681 O\n0.709613 0.115489 0.534647 O\n0.455747 0.380559 0.291925 O\n0.955749 0.880562 0.791927 O\n0.877587 0.619438 0.374736 O\n0.377589 0.119439 0.874742 O\n0.291250 0.874869 0.457336 O\n0.791226 0.374883 0.957333 O\n0.042107 0.125115 0.209331 O\n0.542086 0.625130 0.709332 O\n",
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{
"id": "mp-1237476",
"created_at": "2022-09-04T14:42:23.469026Z",
"structure_string": "Ni12 Te8 O32\n1.0\n0.000000 0.000000 -4.969017\n-6.454674 -11.262252 0.000000\n-6.489737 11.281692 0.000000\nNi Te O\n12 8 32\ndirect\n0.528812 0.431279 0.357819 Ni\n0.529251 0.931307 0.567885 Ni\n0.536385 0.640035 0.071403 Ni\n0.530484 0.925564 0.358000 Ni\n0.527471 0.636815 0.568298 Ni\n0.536532 0.430831 0.070833 Ni\n0.028812 0.568721 0.642181 Ni\n0.029251 0.068693 0.432115 Ni\n0.036385 0.359965 0.928597 Ni\n0.030484 0.074436 0.642000 Ni\n0.027471 0.363185 0.431702 Ni\n0.036532 0.569168 0.929167 Ni\n0.472802 0.138982 0.861350 Te\n0.472366 0.723072 0.862564 Te\n0.468529 0.140617 0.283985 Te\n0.972802 0.861018 0.138650 Te\n0.972366 0.276928 0.137436 Te\n0.968529 0.859383 0.716015 Te\n0.638556 0.665587 0.332701 Te\n0.138556 0.334413 0.667299 Te\n0.234260 0.205416 0.795168 O\n0.233026 0.589981 0.795015 O\n0.208467 0.202547 0.405165 O\n0.734260 0.794584 0.204832 O\n0.733026 0.410019 0.204985 O\n0.708467 0.797453 0.594835 O\n0.211767 0.323494 0.052800 O\n0.202110 0.731647 0.681570 O\n0.204767 0.947960 0.274112 O\n0.212159 0.729217 0.053130 O\n0.203829 0.950154 0.679411 O\n0.203125 0.323999 0.272675 O\n0.711767 0.676506 0.947200 O\n0.702110 0.268353 0.318430 O\n0.704767 0.052040 0.725888 O\n0.712159 0.270783 0.946870 O\n0.703829 0.049846 0.320589 O\n0.703125 0.676001 0.727325 O\n0.918223 0.402091 0.596526 O\n0.919243 0.194688 0.596631 O\n0.920953 0.403292 0.806481 O\n0.418223 0.597909 0.403474 O\n0.419243 0.805312 0.403369 O\n0.420953 0.596708 0.193519 O\n0.333412 0.479138 0.520474 O\n0.336271 0.042168 0.520677 O\n0.340373 0.478864 0.957621 O\n0.833412 0.520862 0.479526 O\n0.836271 0.957832 0.479323 O\n0.840373 0.521136 0.042379 O\n0.383826 0.058872 0.126080 O\n0.883826 0.941128 0.873920 O\n",
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{
"id": "mp-1196805",
"created_at": "2022-09-04T14:42:23.707971Z",
"structure_string": "Gd4 Fe34\n1.0\n4.262876 -7.383519 0.000000\n4.262876 7.383519 0.000000\n0.000000 0.000000 8.279772\nGd Fe\n4 34\ndirect\n0.000000 0.000000 0.250000 Gd\n0.000000 0.000000 0.750000 Gd\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.333333 0.666667 0.392266 Fe\n0.666667 0.333333 0.607734 Fe\n0.666667 0.333333 0.892266 Fe\n0.333333 0.666667 0.107734 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.329128 0.367708 0.250000 Fe\n0.632292 0.961420 0.250000 Fe\n0.038580 0.670872 0.250000 Fe\n0.632292 0.670872 0.250000 Fe\n0.038580 0.367708 0.250000 Fe\n0.329128 0.961420 0.250000 Fe\n0.670872 0.632292 0.750000 Fe\n0.367708 0.038580 0.750000 Fe\n0.961420 0.329128 0.750000 Fe\n0.367708 0.329128 0.750000 Fe\n0.961420 0.632292 0.750000 Fe\n0.670872 0.038580 0.750000 Fe\n0.165885 0.834115 0.513214 Fe\n0.165885 0.331769 0.513214 Fe\n0.668231 0.834115 0.513214 Fe\n0.834115 0.165885 0.486786 Fe\n0.834115 0.668231 0.486786 Fe\n0.331769 0.165885 0.486786 Fe\n0.834115 0.165885 0.013214 Fe\n0.834115 0.668231 0.013214 Fe\n0.331769 0.165885 0.013214 Fe\n0.165885 0.834115 0.986786 Fe\n0.165885 0.331769 0.986786 Fe\n0.668231 0.834115 0.986786 Fe\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Gd",
"Fe"
],
"chemical_system": "Fe-Gd",
"density": 8.053141130681782,
"density_atomic": 0.07290698293342608,
"volume": 521.2120769652357,
"volume_molar": 8.260032877096325,
"formula_full": "Gd4 Fe34",
"formula_reduced": "Gd2Fe17",
"formula_anonymous": "A2B17",
"energy": -344.50244813,
"energy_per_atom": -9.065853898157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.50244813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.9461873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.601000Z",
"spacegroup": 194
},
{
"id": "mp-1209291",
"created_at": "2022-09-04T14:42:38.236584Z",
"structure_string": "Rb3 Yb1 V2 O8\n1.0\n-3.038255 -5.262412 0.000000\n-3.038255 5.262412 0.000000\n0.000000 0.000000 -7.935258\nRb Yb V O\n3 1 2 8\ndirect\n0.666667 0.333333 0.319037 Rb\n0.333333 0.666667 0.680963 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.756028 V\n0.333333 0.666667 0.243972 V\n0.666667 0.333333 0.972620 O\n0.333333 0.666667 0.027380 O\n0.823449 0.646897 0.678715 O\n0.176551 0.353103 0.321285 O\n0.823449 0.176551 0.678715 O\n0.176551 0.823449 0.321285 O\n0.353103 0.176551 0.678715 O\n0.646897 0.823449 0.321285 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Yb",
"V",
"O"
],
"chemical_system": "O-Rb-V-Yb",
"density": 4.314657097200786,
"density_atomic": 0.05517316789141695,
"volume": 253.74653178430088,
"volume_molar": 10.914980941191956,
"formula_full": "Rb3 Yb1 V2 O8",
"formula_reduced": "Rb3YbV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -97.18552351,
"energy_per_atom": -6.941823107857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.28952351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0030264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.295000Z",
"spacegroup": 164
}
]
}