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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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{
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{
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{
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"updated_at": "2021-11-28T01:38:17.565000Z",
"spacegroup": 187
},
{
"id": "mp-699453",
"created_at": "2022-09-04T14:48:05.118424Z",
"structure_string": "Rb8 As16 H40 O64\n1.0\n8.094160 0.000000 0.000000\n0.000000 9.896632 0.000000\n0.000000 0.000000 20.841996\nRb As H O\n8 16 40 64\ndirect\n0.797220 0.931436 0.117738 Rb\n0.297220 0.568564 0.882262 Rb\n0.202780 0.431436 0.382262 Rb\n0.702780 0.068564 0.617738 Rb\n0.202780 0.068564 0.882262 Rb\n0.702780 0.431436 0.117738 Rb\n0.797220 0.568564 0.617738 Rb\n0.297220 0.931436 0.382262 Rb\n0.809793 0.703102 0.960566 As\n0.309793 0.796898 0.039434 As\n0.190207 0.203102 0.539434 As\n0.690207 0.296898 0.460566 As\n0.190207 0.296898 0.039434 As\n0.690207 0.203102 0.960566 As\n0.809793 0.796898 0.460566 As\n0.309793 0.703102 0.539434 As\n0.701860 0.130986 0.277660 As\n0.201860 0.369014 0.722340 As\n0.298140 0.630986 0.222340 As\n0.798140 0.869014 0.777660 As\n0.298140 0.869014 0.722340 As\n0.798140 0.630986 0.277660 As\n0.701860 0.369014 0.777660 As\n0.201860 0.130986 0.222340 As\n0.013837 0.651955 0.035399 H\n0.513837 0.848045 0.964601 H\n0.986163 0.151955 0.464601 H\n0.486163 0.348045 0.535399 H\n0.986163 0.348045 0.964601 H\n0.486163 0.151955 0.035399 H\n0.013837 0.848045 0.535399 H\n0.513837 0.651955 0.464601 H\n0.962079 0.785751 0.866681 H\n0.462079 0.714249 0.133319 H\n0.037921 0.285751 0.633319 H\n0.537921 0.214249 0.366681 H\n0.037921 0.214249 0.133319 H\n0.537921 0.285751 0.866681 H\n0.962079 0.714249 0.366681 H\n0.462079 0.785751 0.633319 H\n0.702416 0.488661 0.950341 H\n0.202416 0.011339 0.049659 H\n0.297584 0.988661 0.549659 H\n0.797584 0.511339 0.450341 H\n0.297584 0.511339 0.049659 H\n0.797584 0.988661 0.950341 H\n0.702416 0.011339 0.450341 H\n0.202416 0.488661 0.549659 H\n0.729722 0.894673 0.287061 H\n0.229722 0.605327 0.712939 H\n0.270278 0.394673 0.212939 H\n0.770278 0.105327 0.787061 H\n0.270278 0.105327 0.712939 H\n0.770278 0.394673 0.287061 H\n0.729722 0.605327 0.787061 H\n0.229722 0.894673 0.212939 H\n0.518470 0.194998 0.198121 H\n0.018470 0.305002 0.801879 H\n0.481530 0.694998 0.301879 H\n0.981530 0.805002 0.698121 H\n0.481530 0.805002 0.801879 H\n0.981530 0.694998 0.198121 H\n0.518470 0.305002 0.698121 H\n0.018470 0.194998 0.301879 H\n0.886927 0.654344 0.036179 O\n0.386927 0.845656 0.963821 O\n0.113073 0.154344 0.463821 O\n0.613073 0.345656 0.536179 O\n0.113073 0.345656 0.963821 O\n0.613073 0.154344 0.036179 O\n0.886927 0.845656 0.536179 O\n0.386927 0.654344 0.463821 O\n0.972434 0.701118 0.908342 O\n0.472434 0.798882 0.091658 O\n0.027566 0.201118 0.591658 O\n0.527566 0.298882 0.408342 O\n0.027566 0.298882 0.091658 O\n0.527566 0.201118 0.908342 O\n0.972434 0.798882 0.408342 O\n0.472434 0.701118 0.591658 O\n0.654972 0.584351 0.944127 O\n0.154972 0.915649 0.055873 O\n0.345028 0.084351 0.555873 O\n0.845028 0.415649 0.444127 O\n0.345028 0.415649 0.055873 O\n0.845028 0.084351 0.944127 O\n0.654972 0.915649 0.444127 O\n0.154972 0.584351 0.555873 O\n0.710860 0.853805 0.966032 O\n0.210860 0.646195 0.033968 O\n0.289140 0.353805 0.533968 O\n0.789140 0.146195 0.466032 O\n0.289140 0.146195 0.033968 O\n0.789140 0.353805 0.966032 O\n0.710860 0.646195 0.466032 O\n0.210860 0.853805 0.533968 O\n0.798714 0.974079 0.270676 O\n0.298714 0.525921 0.729324 O\n0.201286 0.474079 0.229324 O\n0.701286 0.025921 0.770676 O\n0.201286 0.025921 0.729324 O\n0.701286 0.474079 0.270676 O\n0.798714 0.525921 0.770676 O\n0.298714 0.974079 0.229324 O\n0.531789 0.124376 0.326375 O\n0.031789 0.375624 0.673625 O\n0.468211 0.624376 0.173625 O\n0.968211 0.875624 0.826375 O\n0.468211 0.875624 0.673625 O\n0.968211 0.624376 0.326375 O\n0.531789 0.375624 0.826375 O\n0.031789 0.124376 0.173625 O\n0.840966 0.246931 0.304102 O\n0.340966 0.253069 0.695898 O\n0.159034 0.746931 0.195898 O\n0.659034 0.753069 0.804102 O\n0.159034 0.753069 0.695898 O\n0.659034 0.746931 0.304102 O\n0.840966 0.253069 0.804102 O\n0.340966 0.246931 0.195898 O\n0.642019 0.167371 0.198355 O\n0.142019 0.332629 0.801645 O\n0.357981 0.667371 0.301645 O\n0.857981 0.832629 0.698355 O\n0.357981 0.832629 0.801645 O\n0.857981 0.667371 0.198355 O\n0.642019 0.332629 0.698355 O\n0.142019 0.167371 0.301645 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Rb",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Rb",
"density": 2.930869016512504,
"density_atomic": 0.07666752700724211,
"volume": 1669.5464820185077,
"volume_molar": 7.854878062561143,
"formula_full": "Rb8 As16 H40 O64",
"formula_reduced": "RbAs2H5O8",
"formula_anonymous": "AB2C5D8",
"energy": -736.2411991099999,
"energy_per_atom": -5.751884368046874,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.27319911,
"band_gap": 3.8425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.685000Z",
"spacegroup": 61
}
]
}