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{
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{
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{
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"created_at": "2022-09-04T14:40:16.499691Z",
"structure_string": "Li4 Ca44 Sb36\n1.0\n11.961360 0.000000 0.000000\n0.000000 11.961360 0.000000\n0.000000 0.000000 17.297400\nLi Ca Sb\n4 44 36\ndirect\n0.096540 0.096540 0.000000 Li\n0.903460 0.903460 0.000000 Li\n0.403460 0.596540 0.500000 Li\n0.596540 0.403460 0.500000 Li\n0.292834 0.292834 0.000000 Ca\n0.707166 0.707166 0.000000 Ca\n0.207166 0.792834 0.500000 Ca\n0.792834 0.207166 0.500000 Ca\n0.174918 0.825082 0.000000 Ca\n0.825082 0.174918 0.000000 Ca\n0.674918 0.674918 0.500000 Ca\n0.325082 0.325082 0.500000 Ca\n0.014705 0.249657 0.186573 Ca\n0.985295 0.750343 0.813427 Ca\n0.985295 0.750343 0.186573 Ca\n0.250343 0.514705 0.686573 Ca\n0.485295 0.749657 0.313427 Ca\n0.014705 0.249657 0.813427 Ca\n0.749657 0.485295 0.313427 Ca\n0.514705 0.250343 0.686573 Ca\n0.749657 0.485295 0.686573 Ca\n0.514705 0.250343 0.313427 Ca\n0.250343 0.514705 0.313427 Ca\n0.485295 0.749657 0.686573 Ca\n0.249657 0.014705 0.813427 Ca\n0.750343 0.985295 0.186573 Ca\n0.750343 0.985295 0.813427 Ca\n0.249657 0.014705 0.186573 Ca\n0.000000 0.000000 0.343049 Ca\n0.000000 0.000000 0.656951 Ca\n0.500000 0.500000 0.843049 Ca\n0.500000 0.500000 0.156951 Ca\n0.019307 0.342859 0.395775 Ca\n0.980693 0.657141 0.604225 Ca\n0.980693 0.657141 0.395775 Ca\n0.157141 0.519307 0.895775 Ca\n0.480693 0.842859 0.104225 Ca\n0.019307 0.342859 0.604225 Ca\n0.842859 0.480693 0.104225 Ca\n0.519307 0.157141 0.895775 Ca\n0.842859 0.480693 0.895775 Ca\n0.519307 0.157141 0.104225 Ca\n0.157141 0.519307 0.104225 Ca\n0.480693 0.842859 0.895775 Ca\n0.342859 0.019307 0.604225 Ca\n0.657141 0.980693 0.395775 Ca\n0.657141 0.980693 0.604225 Ca\n0.342859 0.019307 0.395775 Ca\n0.032000 0.333261 0.000000 Sb\n0.968000 0.666739 0.000000 Sb\n0.166739 0.532000 0.500000 Sb\n0.468000 0.833261 0.500000 Sb\n0.833261 0.468000 0.500000 Sb\n0.532000 0.166739 0.500000 Sb\n0.333261 0.032000 0.000000 Sb\n0.666739 0.968000 0.000000 Sb\n0.314694 0.314694 0.176944 Sb\n0.685306 0.685306 0.823056 Sb\n0.685306 0.685306 0.176944 Sb\n0.185306 0.814694 0.676944 Sb\n0.185306 0.814694 0.323056 Sb\n0.314694 0.314694 0.823056 Sb\n0.814694 0.185306 0.323056 Sb\n0.814694 0.185306 0.676944 Sb\n0.223079 0.223079 0.321772 Sb\n0.776921 0.776921 0.678228 Sb\n0.776921 0.776921 0.321772 Sb\n0.276921 0.723079 0.821772 Sb\n0.276921 0.723079 0.178228 Sb\n0.223079 0.223079 0.678228 Sb\n0.723079 0.276921 0.178228 Sb\n0.723079 0.276921 0.821772 Sb\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.500000 0.000000 0.750000 Sb\n0.000000 0.000000 0.133523 Sb\n0.000000 0.000000 0.866477 Sb\n0.500000 0.500000 0.633523 Sb\n0.500000 0.500000 0.366477 Sb\n0.375472 0.624528 0.000000 Sb\n0.624528 0.375472 0.000000 Sb\n0.875472 0.875472 0.500000 Sb\n0.124528 0.124528 0.500000 Sb\n",
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{
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{
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"id": "mp-1195896",
"created_at": "2022-09-04T14:43:17.132940Z",
"structure_string": "Rb8 H8 S8 O32\n1.0\n4.685441 0.000000 0.000000\n0.000000 14.684064 0.000000\n0.000000 7.731939 13.026468\nRb H S O\n8 8 8 32\ndirect\n0.359327 0.877295 0.915737 Rb\n0.140673 0.877295 0.415737 Rb\n0.640673 0.122705 0.084263 Rb\n0.859327 0.122705 0.584263 Rb\n0.702196 0.624616 0.336038 Rb\n0.797804 0.624616 0.836038 Rb\n0.297804 0.375384 0.663962 Rb\n0.202196 0.375384 0.163962 Rb\n0.192736 0.623582 0.137690 H\n0.307264 0.623582 0.637690 H\n0.807264 0.376418 0.862310 H\n0.692736 0.376418 0.362310 H\n0.808680 0.870062 0.111638 H\n0.691320 0.870062 0.611638 H\n0.191320 0.129938 0.888362 H\n0.308680 0.129938 0.388362 H\n0.759999 0.627974 0.078294 S\n0.740001 0.627974 0.578294 S\n0.240001 0.372026 0.921706 S\n0.259999 0.372026 0.421706 S\n0.216962 0.876242 0.173079 S\n0.283038 0.876242 0.673079 S\n0.783038 0.123758 0.826921 S\n0.716962 0.123758 0.326921 S\n0.996674 0.592251 0.166087 O\n0.503326 0.592251 0.666087 O\n0.003326 0.407749 0.833913 O\n0.496674 0.407749 0.333913 O\n0.517794 0.662497 0.117069 O\n0.982206 0.662497 0.617069 O\n0.482206 0.337503 0.882931 O\n0.017794 0.337503 0.382931 O\n0.881622 0.714686 0.983222 O\n0.618378 0.714686 0.483222 O\n0.118378 0.285314 0.016778 O\n0.381622 0.285314 0.516778 O\n0.694012 0.533443 0.072606 O\n0.805988 0.533443 0.572606 O\n0.305988 0.466557 0.927394 O\n0.194012 0.466557 0.427394 O\n0.113304 0.968601 0.176674 O\n0.386696 0.968601 0.676674 O\n0.886696 0.031399 0.823326 O\n0.613304 0.031399 0.323326 O\n0.495387 0.894865 0.122168 O\n0.004613 0.894865 0.622168 O\n0.504613 0.105135 0.877832 O\n0.995387 0.105135 0.377832 O\n0.204590 0.778059 0.273484 O\n0.295410 0.778059 0.773484 O\n0.795410 0.221941 0.726516 O\n0.704590 0.221941 0.226516 O\n0.014977 0.861542 0.096692 O\n0.485023 0.861542 0.596692 O\n0.985023 0.138458 0.903308 O\n0.514977 0.138458 0.403308 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"H",
"S",
"O"
],
"chemical_system": "H-O-Rb-S",
"density": 2.705638449661478,
"density_atomic": 0.06248339344278168,
"volume": 896.2381348778895,
"volume_molar": 9.637986076275922,
"formula_full": "Rb8 H8 S8 O32",
"formula_reduced": "RbHSO4",
"formula_anonymous": "ABCD4",
"energy": -335.97479932,
"energy_per_atom": -5.999549987857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.99079932,
"band_gap": 5.5303,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.551000Z",
"spacegroup": 14
}
]
}