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{
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{
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{
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.746000Z",
"spacegroup": 9
},
{
"id": "mp-23742",
"created_at": "2022-09-04T14:45:33.687733Z",
"structure_string": "Cs4 B20 H32 O48\n1.0\n7.246152 0.000000 0.000000\n0.000000 11.695892 0.000000\n0.000000 0.509169 14.071859\nCs B H O\n4 20 32 48\ndirect\n0.734724 0.253370 0.085162 Cs\n0.234724 0.746630 0.414838 Cs\n0.265276 0.746630 0.914838 Cs\n0.765276 0.253370 0.585162 Cs\n0.863130 0.933747 0.235339 B\n0.363130 0.066253 0.264661 B\n0.136870 0.066253 0.764661 B\n0.636870 0.933747 0.735339 B\n0.815075 0.943936 0.066074 B\n0.315075 0.056064 0.433926 B\n0.184925 0.056064 0.933926 B\n0.684925 0.943936 0.566074 B\n0.032207 0.571718 0.129724 B\n0.532207 0.428282 0.370276 B\n0.967793 0.428282 0.870276 B\n0.467793 0.571718 0.629724 B\n0.702581 0.556367 0.146603 B\n0.202581 0.443633 0.353397 B\n0.297419 0.443633 0.853397 B\n0.797419 0.556367 0.646603 B\n0.847282 0.751073 0.148670 B\n0.347282 0.248927 0.351330 B\n0.152718 0.248927 0.851330 B\n0.652718 0.751073 0.648670 B\n0.747041 0.747181 0.344432 H\n0.247041 0.252819 0.155568 H\n0.252959 0.252819 0.655568 H\n0.752959 0.747181 0.844432 H\n0.699612 0.752268 0.455940 H\n0.199612 0.247732 0.044060 H\n0.300388 0.247732 0.544060 H\n0.800388 0.752268 0.955940 H\n0.967413 0.260340 0.318367 H\n0.467413 0.739660 0.181633 H\n0.032587 0.739660 0.681633 H\n0.532587 0.260340 0.818367 H\n0.746212 0.251062 0.329345 H\n0.246212 0.748938 0.170655 H\n0.253788 0.748938 0.670655 H\n0.753788 0.251062 0.829345 H\n0.874838 0.075343 0.311210 H\n0.374838 0.924657 0.188790 H\n0.125162 0.924657 0.688790 H\n0.625162 0.075343 0.811210 H\n0.728183 0.984043 0.930959 H\n0.228183 0.015957 0.569041 H\n0.271817 0.015957 0.069041 H\n0.771817 0.984043 0.430959 H\n0.189037 0.434290 0.106235 H\n0.689037 0.565710 0.393765 H\n0.810963 0.565710 0.893765 H\n0.310963 0.434290 0.606235 H\n0.430764 0.515972 0.143023 H\n0.930764 0.484028 0.356977 H\n0.569236 0.484028 0.856977 H\n0.069236 0.515972 0.643023 H\n0.686265 0.706146 0.398477 O\n0.186265 0.293854 0.101523 O\n0.313735 0.293854 0.601523 O\n0.813735 0.706146 0.898477 O\n0.856869 0.215329 0.301665 O\n0.356869 0.784671 0.198335 O\n0.143131 0.784671 0.698335 O\n0.643131 0.215329 0.801665 O\n0.878050 0.989074 0.319435 O\n0.378050 0.010926 0.180565 O\n0.121950 0.010926 0.680565 O\n0.621950 0.989074 0.819435 O\n0.773941 0.016070 0.990665 O\n0.273941 0.983930 0.509335 O\n0.226059 0.983930 0.009335 O\n0.726059 0.016070 0.490665 O\n0.198919 0.519693 0.113686 O\n0.698919 0.480307 0.386314 O\n0.801081 0.480307 0.886314 O\n0.301081 0.519693 0.613686 O\n0.556305 0.482845 0.146984 O\n0.056305 0.517155 0.353016 O\n0.443695 0.517155 0.853016 O\n0.943695 0.482845 0.646984 O\n0.852152 0.998142 0.150762 O\n0.352152 0.001858 0.349238 O\n0.147848 0.001858 0.849238 O\n0.647848 0.998142 0.650762 O\n0.874103 0.504860 0.134429 O\n0.374103 0.495140 0.365571 O\n0.125897 0.495140 0.865571 O\n0.625897 0.504860 0.634429 O\n0.857587 0.816562 0.236730 O\n0.357587 0.183438 0.263270 O\n0.142413 0.183438 0.763270 O\n0.642413 0.816562 0.736730 O\n0.816486 0.827003 0.063113 O\n0.316486 0.172997 0.436887 O\n0.183514 0.172997 0.936887 O\n0.683514 0.827003 0.563113 O\n0.024343 0.688153 0.136454 O\n0.524343 0.311847 0.363546 O\n0.975657 0.311847 0.863546 O\n0.475657 0.688153 0.636454 O\n0.687610 0.671899 0.156676 O\n0.187610 0.328101 0.343324 O\n0.312390 0.328101 0.843324 O\n0.812390 0.671899 0.656676 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Cs",
"B",
"H",
"O"
],
"chemical_system": "B-Cs-H-O",
"density": 2.1554929708107644,
"density_atomic": 0.08720493752053073,
"volume": 1192.593022333342,
"volume_molar": 6.905733701812702,
"formula_full": "Cs4 B20 H32 O48",
"formula_reduced": "CsB5(H2O3)4",
"formula_anonymous": "AB5C8D12",
"energy": -704.53077014,
"energy_per_atom": -6.77433432826923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.55477014,
"band_gap": 5.6249,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.021000Z",
"spacegroup": 14
}
]
}