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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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"structure_string": "Li12 Sb4 H72 S16 O36\n1.0\n11.539793 0.000000 0.000000\n0.000000 11.539793 0.000000\n0.000000 0.000000 11.539793\nLi Sb H S O\n12 4 72 16 36\ndirect\n0.049738 0.549738 0.950262 Li\n0.090477 0.909523 0.409523 Li\n0.205126 0.705126 0.794874 Li\n0.294874 0.294874 0.294874 Li\n0.409523 0.090477 0.909523 Li\n0.450262 0.450262 0.450262 Li\n0.549738 0.950262 0.049738 Li\n0.590477 0.590477 0.590477 Li\n0.705126 0.794874 0.205126 Li\n0.794874 0.205126 0.705126 Li\n0.909523 0.409523 0.090477 Li\n0.950262 0.049738 0.549738 Li\n0.038373 0.038373 0.038373 Sb\n0.461627 0.961627 0.538373 Sb\n0.538373 0.461627 0.961627 Sb\n0.961627 0.538373 0.461627 Sb\n0.015728 0.251970 0.656529 H\n0.027189 0.305151 0.927578 H\n0.037418 0.165056 0.758862 H\n0.055835 0.226974 0.267309 H\n0.064934 0.310506 0.372966 H\n0.077014 0.868146 0.637374 H\n0.072422 0.527189 0.194849 H\n0.127034 0.935066 0.810506 H\n0.137374 0.422986 0.131854 H\n0.131854 0.137374 0.422986 H\n0.156529 0.484272 0.748030 H\n0.165056 0.758862 0.037418 H\n0.189494 0.627034 0.564934 H\n0.194849 0.072422 0.527189 H\n0.226974 0.267309 0.055835 H\n0.232691 0.944165 0.726974 H\n0.241138 0.537418 0.334944 H\n0.248030 0.343471 0.515728 H\n0.251970 0.656529 0.015728 H\n0.258862 0.462582 0.834944 H\n0.267309 0.055835 0.226974 H\n0.273026 0.732691 0.555835 H\n0.305151 0.927578 0.027189 H\n0.310506 0.372966 0.064934 H\n0.334944 0.241138 0.537418 H\n0.343471 0.515728 0.248030 H\n0.368146 0.862626 0.922986 H\n0.362626 0.577014 0.631854 H\n0.372966 0.064934 0.310506 H\n0.427578 0.472811 0.694849 H\n0.422986 0.131854 0.137374 H\n0.435066 0.689494 0.872966 H\n0.444165 0.773026 0.767309 H\n0.462582 0.834944 0.258862 H\n0.472811 0.694849 0.427578 H\n0.484272 0.748030 0.156529 H\n0.515728 0.248030 0.343471 H\n0.527189 0.194849 0.072422 H\n0.537418 0.334944 0.241138 H\n0.555835 0.273026 0.732691 H\n0.564934 0.189494 0.627034 H\n0.577014 0.631854 0.362626 H\n0.572422 0.972811 0.805151 H\n0.627034 0.564934 0.189494 H\n0.637374 0.077014 0.868146 H\n0.631854 0.362626 0.577014 H\n0.656529 0.015728 0.251970 H\n0.665056 0.741138 0.962582 H\n0.689494 0.872966 0.435066 H\n0.694849 0.427578 0.472811 H\n0.726974 0.232691 0.944165 H\n0.732691 0.555835 0.273026 H\n0.741138 0.962582 0.665056 H\n0.748030 0.156529 0.484272 H\n0.751970 0.843471 0.984272 H\n0.758862 0.037418 0.165056 H\n0.767309 0.444165 0.773026 H\n0.773026 0.767309 0.444165 H\n0.805151 0.572422 0.972811 H\n0.810506 0.127034 0.935066 H\n0.834944 0.258862 0.462582 H\n0.843471 0.984272 0.751970 H\n0.868146 0.637374 0.077014 H\n0.862626 0.922986 0.368146 H\n0.872966 0.435066 0.689494 H\n0.927578 0.027189 0.305151 H\n0.922986 0.368146 0.862626 H\n0.935066 0.810506 0.127034 H\n0.944165 0.726974 0.232691 H\n0.962582 0.665056 0.741138 H\n0.972811 0.805151 0.572422 H\n0.984272 0.751970 0.843471 H\n0.080153 0.419847 0.580153 S\n0.082594 0.655514 0.345161 S\n0.154839 0.917406 0.155514 S\n0.155514 0.154839 0.917406 S\n0.344486 0.845161 0.417406 S\n0.345161 0.082594 0.655514 S\n0.417406 0.344486 0.845161 S\n0.419847 0.580153 0.080153 S\n0.580153 0.080153 0.419847 S\n0.582594 0.844486 0.654839 S\n0.654839 0.582594 0.844486 S\n0.655514 0.345161 0.082594 S\n0.844486 0.654839 0.582594 S\n0.845161 0.417406 0.344486 S\n0.917406 0.155514 0.154839 S\n0.919847 0.919847 0.919847 S\n0.013709 0.679297 0.808521 O\n0.025816 0.872425 0.568185 O\n0.068185 0.474184 0.127575 O\n0.111194 0.255654 0.327071 O\n0.127575 0.068185 0.474184 O\n0.172929 0.888806 0.755654 O\n0.179297 0.691479 0.986291 O\n0.191479 0.513709 0.820703 O\n0.244346 0.672929 0.611194 O\n0.255654 0.327071 0.111194 O\n0.308521 0.486291 0.320703 O\n0.320703 0.308521 0.486291 O\n0.327071 0.111194 0.255654 O\n0.372425 0.931815 0.974184 O\n0.388806 0.744346 0.827071 O\n0.431815 0.525816 0.627575 O\n0.474184 0.127575 0.068185 O\n0.486291 0.320703 0.308521 O\n0.513709 0.820703 0.191479 O\n0.525816 0.627575 0.431815 O\n0.568185 0.025816 0.872425 O\n0.611194 0.244346 0.672929 O\n0.627575 0.431815 0.525816 O\n0.672929 0.611194 0.244346 O\n0.679297 0.808521 0.013709 O\n0.691479 0.986291 0.179297 O\n0.744346 0.827071 0.388806 O\n0.755654 0.172929 0.888806 O\n0.808521 0.013709 0.679297 O\n0.820703 0.191479 0.513709 O\n0.827071 0.388806 0.744346 O\n0.872425 0.568185 0.025816 O\n0.888806 0.755654 0.172929 O\n0.931815 0.974184 0.372425 O\n0.974184 0.372425 0.931815 O\n0.986291 0.179297 0.691479 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Li",
"Sb",
"H",
"S",
"O"
],
"chemical_system": "H-Li-O-S-Sb",
"density": 1.871472245731574,
"density_atomic": 0.09110327304432228,
"volume": 1536.7175659198235,
"volume_molar": 6.610235350238397,
"formula_full": "Li12 Sb4 H72 S16 O36",
"formula_reduced": "Li3SbH18S4O9",
"formula_anonymous": "AB3C4D9E18",
"energy": -700.3910585,
"energy_per_atom": -5.002793275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -667.6110585,
"band_gap": 1.8864,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.463000Z",
"spacegroup": 198
},
{
"id": "mp-1210378",
"created_at": "2022-09-04T14:43:52.457726Z",
"structure_string": "Rb8 Mg8 Mo12 O48\n1.0\n10.980230 0.000000 0.000000\n0.000000 10.980230 0.000000\n0.000000 0.000000 10.980230\nRb Mg Mo O\n8 8 12 48\ndirect\n0.052139 0.052139 0.052139 Rb\n0.447861 0.947861 0.552139 Rb\n0.947861 0.552139 0.447861 Rb\n0.552139 0.447861 0.947861 Rb\n0.819081 0.819081 0.819081 Rb\n0.680919 0.180919 0.319081 Rb\n0.180919 0.319081 0.680919 Rb\n0.319081 0.680919 0.180919 Rb\n0.336708 0.336708 0.336708 Mg\n0.163292 0.663292 0.836708 Mg\n0.663292 0.836708 0.163292 Mg\n0.836708 0.163292 0.663292 Mg\n0.604739 0.604739 0.604739 Mg\n0.895261 0.395261 0.104739 Mg\n0.395261 0.104739 0.895261 Mg\n0.104739 0.895261 0.395261 Mg\n0.022259 0.210463 0.376464 Mo\n0.477741 0.789537 0.876464 Mo\n0.977741 0.710463 0.123536 Mo\n0.376464 0.022259 0.210463 Mo\n0.522259 0.289537 0.623536 Mo\n0.876464 0.477741 0.789537 Mo\n0.123536 0.977741 0.710463 Mo\n0.623536 0.522259 0.289537 Mo\n0.210463 0.376464 0.022259 Mo\n0.710463 0.123536 0.977741 Mo\n0.289537 0.623536 0.522259 Mo\n0.789537 0.876464 0.477741 Mo\n0.016781 0.053992 0.327350 O\n0.483219 0.946008 0.827350 O\n0.983219 0.553992 0.172650 O\n0.327350 0.016781 0.053992 O\n0.516781 0.446008 0.672650 O\n0.827350 0.483219 0.946008 O\n0.172650 0.983219 0.553992 O\n0.672650 0.516781 0.446008 O\n0.053992 0.327350 0.016781 O\n0.553992 0.172650 0.983219 O\n0.446008 0.672650 0.516781 O\n0.946008 0.827350 0.483219 O\n0.270195 0.486150 0.436257 O\n0.229805 0.513850 0.936257 O\n0.729805 0.986150 0.063743 O\n0.436257 0.270195 0.486150 O\n0.770195 0.013850 0.563743 O\n0.936257 0.229805 0.513850 O\n0.063743 0.729805 0.986150 O\n0.563743 0.770195 0.013850 O\n0.486150 0.436257 0.270195 O\n0.986150 0.063743 0.729805 O\n0.013850 0.563743 0.770195 O\n0.513850 0.936257 0.229805 O\n0.050142 0.804547 0.235751 O\n0.449858 0.195453 0.735751 O\n0.949858 0.304547 0.264249 O\n0.235751 0.050142 0.804547 O\n0.550142 0.695453 0.764249 O\n0.735751 0.449858 0.195453 O\n0.264249 0.949858 0.304547 O\n0.764249 0.550142 0.695453 O\n0.804547 0.235751 0.050142 O\n0.304547 0.264249 0.949858 O\n0.695453 0.764249 0.550142 O\n0.195453 0.735751 0.449858 O\n0.175339 0.258510 0.402711 O\n0.324661 0.741490 0.902711 O\n0.824661 0.758510 0.097289 O\n0.402711 0.175339 0.258510 O\n0.675339 0.241490 0.597289 O\n0.902711 0.324661 0.741490 O\n0.097289 0.824661 0.758510 O\n0.597289 0.675339 0.241490 O\n0.258510 0.402711 0.175339 O\n0.758510 0.097289 0.824661 O\n0.241490 0.597289 0.675339 O\n0.741490 0.902711 0.324661 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O-Rb",
"density": 3.50892893391467,
"density_atomic": 0.05740890726690271,
"volume": 1323.8363804185383,
"volume_molar": 10.489906613275453,
"formula_full": "Rb8 Mg8 Mo12 O48",
"formula_reduced": "Rb2Mg2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -566.13270655,
"energy_per_atom": -7.449114559868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.73270655,
"band_gap": 4.3146,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.562000Z",
"spacegroup": 198
}
]
}