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{
"id": "mp-1208775",
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"structure_string": "Tb2 Ga12\n1.0\n14.555498 0.000000 0.000000\n0.000000 14.555498 0.000000\n0.000000 0.000000 18.114393\nTb Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.000000 Tb\n0.874708 0.000000 0.350698 Ga\n0.125292 0.000000 0.350698 Ga\n0.000000 0.874708 0.350698 Ga\n0.000000 0.125292 0.649302 Ga\n0.125292 0.000000 0.649302 Ga\n0.000000 0.125292 0.350698 Ga\n0.000000 0.874708 0.649302 Ga\n0.874708 0.000000 0.649302 Ga\n0.000000 0.500000 0.157768 Ga\n0.500000 0.000000 0.157768 Ga\n0.500000 0.000000 0.842232 Ga\n0.000000 0.500000 0.842232 Ga\n",
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{
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"elements": [
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],
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"density": 1.1003357879944706,
"density_atomic": 0.08523761216568139,
"volume": 3848.0665010001335,
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"formula_full": "Rb8 Si16 B8 P8 H216 C72",
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"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
},
{
"id": "mp-683883",
"created_at": "2022-09-04T14:40:38.836327Z",
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"elements": [
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{
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{
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{
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{
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],
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{
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"id": "mp-1201999",
"created_at": "2022-09-04T14:41:29.879497Z",
"structure_string": "Y40 Ir8 Br72\n1.0\n12.958923 -0.000000 -0.000000\n0.000000 12.958923 -0.000000\n-6.479461 -6.479461 23.018455\nY Ir Br\n40 8 72\ndirect\n0.084134 0.430799 0.078311 Y\n0.994177 0.147512 0.078311 Y\n0.930799 0.494177 0.578311 Y\n0.647512 0.584134 0.578311 Y\n0.915866 0.569201 0.921689 Y\n0.005823 0.852488 0.921689 Y\n0.069201 0.505823 0.421689 Y\n0.352488 0.415866 0.421689 Y\n0.210951 0.573997 0.318574 Y\n0.107623 0.244577 0.318574 Y\n0.073997 0.607623 0.818574 Y\n0.744577 0.710951 0.818574 Y\n0.789049 0.426003 0.681426 Y\n0.892377 0.755423 0.681426 Y\n0.926003 0.392377 0.181426 Y\n0.255423 0.289049 0.181426 Y\n0.320723 0.582338 0.192215 Y\n0.871492 0.109877 0.192215 Y\n0.082338 0.371492 0.692215 Y\n0.609877 0.820723 0.692215 Y\n0.679277 0.417662 0.807785 Y\n0.128508 0.890123 0.807785 Y\n0.917662 0.628508 0.307785 Y\n0.390123 0.179277 0.307785 Y\n0.951924 0.333493 0.810646 Y\n0.858722 0.977153 0.810646 Y\n0.833493 0.358722 0.310646 Y\n0.477153 0.451924 0.310646 Y\n0.048076 0.666507 0.189354 Y\n0.141278 0.022847 0.189354 Y\n0.166507 0.641278 0.689354 Y\n0.522847 0.548076 0.689354 Y\n0.582933 0.935682 0.067314 Y\n0.484382 0.631633 0.067314 Y\n0.435682 0.984382 0.567314 Y\n0.131633 0.082933 0.567314 Y\n0.417067 0.064318 0.932686 Y\n0.515618 0.368367 0.932686 Y\n0.564318 0.015619 0.432686 Y\n0.868367 0.917067 0.432686 Y\n0.138709 0.477250 0.196424 Ir\n0.057715 0.219174 0.196424 Ir\n0.977250 0.557715 0.696424 Ir\n0.719174 0.638709 0.696424 Ir\n0.861291 0.522750 0.803576 Ir\n0.942285 0.780826 0.803576 Ir\n0.022750 0.442285 0.303576 Ir\n0.280826 0.361291 0.303576 Ir\n0.282119 0.528987 0.065816 Br\n0.783697 0.036829 0.065816 Br\n0.028987 0.283697 0.565816 Br\n0.536829 0.782119 0.565816 Br\n0.717881 0.471013 0.934184 Br\n0.216303 0.963171 0.934184 Br\n0.971013 0.716303 0.434184 Br\n0.463171 0.217881 0.434184 Br\n0.397052 0.729081 0.684329 Br\n0.287276 0.455248 0.684329 Br\n0.229081 0.787276 0.184329 Br\n0.955248 0.897052 0.184329 Br\n0.602948 0.270919 0.315671 Br\n0.712724 0.544752 0.315671 Br\n0.770919 0.212724 0.815671 Br\n0.044752 0.102948 0.815671 Br\n0.023367 0.382421 0.938126 Br\n0.914759 0.055705 0.938126 Br\n0.882421 0.414759 0.438126 Br\n0.555705 0.523367 0.438126 Br\n0.976633 0.617579 0.061874 Br\n0.085241 0.944295 0.061874 Br\n0.117579 0.585241 0.561874 Br\n0.444295 0.476633 0.561874 Br\n0.272729 0.627866 0.451784 Br\n0.179055 0.323917 0.451784 Br\n0.127866 0.679055 0.951784 Br\n0.823917 0.772729 0.951784 Br\n0.727271 0.372134 0.548216 Br\n0.820945 0.676083 0.548216 Br\n0.872134 0.320945 0.048216 Br\n0.176083 0.227271 0.048216 Br\n0.891349 0.143530 0.315028 Br\n0.423680 0.671498 0.315028 Br\n0.643530 0.923680 0.815028 Br\n0.171498 0.391349 0.815028 Br\n0.108651 0.856470 0.684972 Br\n0.576320 0.328502 0.684972 Br\n0.356470 0.076320 0.184972 Br\n0.828502 0.608651 0.184972 Br\n0.905314 0.225832 0.686903 Br\n0.781589 0.961071 0.686903 Br\n0.725832 0.281589 0.186903 Br\n0.461071 0.405314 0.186903 Br\n0.094686 0.774168 0.313097 Br\n0.218411 0.038929 0.313097 Br\n0.274168 0.718411 0.813097 Br\n0.538929 0.594686 0.813097 Br\n0.662925 0.995396 0.184749 Br\n0.521824 0.689354 0.184749 Br\n0.495396 0.021824 0.684749 Br\n0.189354 0.162925 0.684749 Br\n0.337075 0.004604 0.815251 Br\n0.478176 0.310646 0.815251 Br\n0.504604 0.978176 0.315251 Br\n0.810646 0.837075 0.315251 Br\n0.527127 0.881432 0.943288 Br\n0.416161 0.561856 0.943288 Br\n0.381432 0.916161 0.443288 Br\n0.061856 0.027127 0.443288 Br\n0.472873 0.118568 0.056712 Br\n0.583839 0.438144 0.056712 Br\n0.618568 0.083839 0.556712 Br\n0.938144 0.972873 0.556712 Br\n0.765358 0.107972 0.437963 Br\n0.672605 0.829991 0.437963 Br\n0.607972 0.172605 0.937963 Br\n0.329991 0.265358 0.937963 Br\n0.234642 0.892028 0.562037 Br\n0.327395 0.170009 0.562037 Br\n0.392028 0.827395 0.062037 Br\n0.670009 0.734642 0.062037 Br\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Y",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-Y",
"density": 4.659583199483311,
"density_atomic": 0.03104325532683626,
"volume": 3865.573978520946,
"volume_molar": 19.399192180705295,
"formula_full": "Y40 Ir8 Br72",
"formula_reduced": "Y5IrBr9",
"formula_anonymous": "AB5C9",
"energy": -689.2054379599999,
"energy_per_atom": -5.743378649666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -650.75743796,
"band_gap": 0.6631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.004000Z",
"spacegroup": 88
}
]
}