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{
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{
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{
"id": "mp-1239273",
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"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.025638 0.000000 0.000000\n0.032133 6.946649 0.000000\n2.370799 0.235120 12.434396\nNb Cr Cu S\n2 6 4 16\ndirect\n0.279549 0.017684 0.753321 Nb\n0.193700 0.223732 0.247020 Nb\n0.744138 0.997198 0.253145 Cr\n0.249700 0.495984 0.743380 Cr\n0.751112 0.491544 0.249322 Cr\n0.744636 0.250850 0.748517 Cr\n0.241785 0.748380 0.251889 Cr\n0.745209 0.752334 0.750072 Cr\n0.597164 0.000162 0.035446 Cu\n0.051667 0.577150 0.472299 Cu\n0.324259 0.992307 0.538132 Cu\n0.160487 0.501115 0.959780 Cu\n0.471928 0.258310 0.628168 S\n0.867573 0.735412 0.356499 S\n0.039811 0.742180 0.855476 S\n0.610232 0.246758 0.146223 S\n0.029444 0.250869 0.862781 S\n0.617267 0.750058 0.149358 S\n0.463750 0.746972 0.637674 S\n0.847373 0.240083 0.369890 S\n0.555084 0.999406 0.868149 S\n0.111761 0.987001 0.129827 S\n0.951641 0.506312 0.644908 S\n0.365324 0.489660 0.352062 S\n0.959082 0.005322 0.645254 S\n0.372158 0.990033 0.360570 S\n0.534051 0.496244 0.852828 S\n0.120117 0.506939 0.138011 S\n",
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{
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{
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"structure_string": "Te4 S28 Br8\n1.0\n9.760246 0.000000 0.000000\n0.000000 12.014414 0.000000\n0.000000 0.000000 13.711625\nTe S Br\n4 28 8\ndirect\n0.295899 0.750000 0.403029 Te\n0.204101 0.250000 0.903029 Te\n0.795899 0.750000 0.096971 Te\n0.704101 0.250000 0.596971 Te\n0.747163 0.250000 0.226787 S\n0.846581 0.389197 0.277932 S\n0.153419 0.889197 0.722068 S\n0.346581 0.110803 0.222068 S\n0.153419 0.610803 0.722068 S\n0.237827 0.041815 0.105697 S\n0.737827 0.041815 0.394303 S\n0.671285 0.912044 0.019712 S\n0.828715 0.412044 0.519712 S\n0.762173 0.541815 0.894303 S\n0.653419 0.610803 0.777932 S\n0.262173 0.541815 0.605697 S\n0.328715 0.412044 0.980288 S\n0.171285 0.912044 0.480288 S\n0.252837 0.750000 0.773213 S\n0.328715 0.087956 0.980288 S\n0.247163 0.250000 0.273213 S\n0.737827 0.458185 0.394303 S\n0.752837 0.750000 0.726787 S\n0.671285 0.587956 0.019712 S\n0.262173 0.958185 0.605697 S\n0.846581 0.110803 0.277932 S\n0.237827 0.458185 0.105697 S\n0.762173 0.958185 0.894303 S\n0.828715 0.087956 0.519712 S\n0.171285 0.587956 0.480288 S\n0.346581 0.389197 0.222068 S\n0.653419 0.889197 0.777932 S\n0.934180 0.250000 0.706783 Br\n0.565820 0.750000 0.206783 Br\n0.495738 0.750000 0.528671 Br\n0.004262 0.250000 0.028671 Br\n0.434180 0.250000 0.793217 Br\n0.995738 0.750000 0.971329 Br\n0.504262 0.250000 0.471329 Br\n0.065820 0.750000 0.293217 Br\n",
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"volume": 1286.40243819323,
"volume_molar": 193.67241392017075,
"formula_full": "Cd1 In2 Hg1",
"formula_reduced": "CdIn2Hg",
"formula_anonymous": "ABC2",
"energy": -3.08135271,
"energy_per_atom": -0.7703381775,
"energy_above_hull": null,
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"energy_uncorrected": -3.08135271,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:38.003000Z",
"spacegroup": 71
},
{
"id": "mp-758408",
"created_at": "2022-09-04T14:42:00.673355Z",
"structure_string": "Li2 P8 W2 O24\n1.0\n8.926323 0.000000 0.000000\n0.000000 6.973159 0.000000\n0.000000 0.820481 7.435384\nLi P W O\n2 8 2 24\ndirect\n0.482191 0.697323 0.680568 Li\n0.982191 0.302677 0.319432 Li\n0.884430 0.963369 0.605044 P\n0.168542 0.926996 0.089482 P\n0.019355 0.575452 0.616600 P\n0.353061 0.575618 0.053110 P\n0.853061 0.424382 0.946890 P\n0.519355 0.424548 0.383400 P\n0.668542 0.073004 0.910518 P\n0.384430 0.036631 0.394956 P\n0.819366 0.744612 0.244002 W\n0.319366 0.255388 0.755998 W\n0.797831 0.995588 0.787536 O\n0.184730 0.036357 0.906501 O\n0.774584 0.872041 0.486011 O\n0.017942 0.926582 0.179823 O\n0.007262 0.792909 0.669906 O\n0.463854 0.858576 0.464726 O\n0.203433 0.701358 0.076427 O\n0.465695 0.682998 0.936028 O\n0.977491 0.565282 0.420280 O\n0.807759 0.621103 0.993766 O\n0.895299 0.456649 0.735158 O\n0.172676 0.501233 0.667839 O\n0.672676 0.498767 0.332161 O\n0.395299 0.543351 0.264842 O\n0.307759 0.378897 0.006234 O\n0.477491 0.434718 0.579720 O\n0.965695 0.317002 0.063972 O\n0.703433 0.298642 0.923573 O\n0.963854 0.141424 0.535274 O\n0.507262 0.207091 0.330094 O\n0.517942 0.073418 0.820177 O\n0.274584 0.127959 0.513989 O\n0.684730 0.963643 0.093499 O\n0.297831 0.004412 0.212464 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.6357811006911116,
"density_atomic": 0.07778519279175618,
"volume": 462.813020164107,
"volume_molar": 7.742014313858253,
"formula_full": "Li2 P8 W2 O24",
"formula_reduced": "LiP4WO12",
"formula_anonymous": "ABC4D12",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -255.96415967,
"band_gap": 1.6455000000000002,
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"total_magnetization": 6.0001083,
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"updated_at": "2021-11-28T01:35:32.815000Z",
"spacegroup": 4
}
]
}