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"structure_string": "Sb8 O16\n1.0\n4.906578 0.000000 0.000000\n0.000000 5.551929 0.000000\n0.000000 0.000000 11.937484\nSb O\n8 16\ndirect\n0.462491 0.480812 0.498424 Sb\n0.537509 0.519188 0.998424 Sb\n0.037509 0.980812 0.498424 Sb\n0.962491 0.019188 0.998424 Sb\n0.501117 0.867012 0.747083 Sb\n0.498883 0.132988 0.247083 Sb\n0.998883 0.367012 0.747083 Sb\n0.001117 0.632988 0.247083 Sb\n0.666253 0.844306 0.904602 O\n0.333747 0.155694 0.404602 O\n0.833747 0.344306 0.904602 O\n0.166253 0.655694 0.404602 O\n0.294756 0.579615 0.806647 O\n0.705244 0.420385 0.306647 O\n0.205244 0.079615 0.806647 O\n0.794756 0.920385 0.306647 O\n0.839269 0.681801 0.092492 O\n0.160731 0.318199 0.592492 O\n0.660731 0.181801 0.092492 O\n0.339269 0.818199 0.592492 O\n0.288769 0.856302 0.187351 O\n0.711231 0.143698 0.687351 O\n0.211231 0.356302 0.187351 O\n0.788769 0.643698 0.687351 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 6.281214897722726,
"density_atomic": 0.07380330804669502,
"volume": 325.18867561892085,
"volume_molar": 8.159716575563007,
"formula_full": "Sb8 O16",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -156.29918207,
"energy_per_atom": -6.512465919583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.30718207,
"band_gap": 1.8897000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.314000Z",
"spacegroup": 33
},
{
"id": "mp-698164",
"created_at": "2022-09-04T14:45:38.864296Z",
"structure_string": "Rb4 B20 H12 O38\n1.0\n7.720488 0.000000 0.000000\n-0.259611 9.324486 0.000000\n-3.369113 -2.055040 11.617977\nRb B H O\n4 20 12 38\ndirect\n0.075173 0.261321 0.792996 Rb\n0.512601 0.949360 0.744902 Rb\n0.487399 0.050640 0.255098 Rb\n0.924827 0.738679 0.207004 Rb\n0.000082 0.859113 0.732012 B\n0.179626 0.947244 0.936502 B\n0.008548 0.759760 0.530497 B\n0.175965 0.042523 0.440115 B\n0.044303 0.253186 0.104581 B\n0.368473 0.828734 0.440026 B\n0.577266 0.333683 0.929973 B\n0.230712 0.481622 0.103697 B\n0.416556 0.353775 0.529435 B\n0.589095 0.336391 0.730167 B\n0.410905 0.663609 0.269833 B\n0.583444 0.646225 0.470565 B\n0.769288 0.518378 0.896303 B\n0.422734 0.666317 0.070027 B\n0.631527 0.171266 0.559974 B\n0.955697 0.746814 0.895419 B\n0.824035 0.957477 0.559885 B\n0.991452 0.240240 0.469503 B\n0.820374 0.052756 0.063498 B\n0.999918 0.140887 0.267988 B\n0.371787 0.554729 0.727461 H\n0.136248 0.585281 0.478682 H\n0.229088 0.674187 0.726518 H\n0.421568 0.692345 0.910895 H\n0.269390 0.388036 0.373309 H\n0.629042 0.880948 0.003190 H\n0.370958 0.119052 0.996810 H\n0.730610 0.611964 0.626691 H\n0.578431 0.307655 0.089105 H\n0.770912 0.325813 0.273482 H\n0.863752 0.414719 0.521318 H\n0.628213 0.445271 0.272539 H\n0.088888 0.843416 0.974875 O\n0.148238 0.950586 0.821251 O\n0.078588 0.771289 0.647174 O\n0.053340 0.658229 0.450810 O\n0.113563 0.142007 0.515317 O\n0.128936 0.043150 0.324969 O\n0.095511 0.243046 0.218610 O\n0.334942 0.635094 0.776734 O\n0.479532 0.736686 0.994384 O\n0.292771 0.945420 0.490825 O\n0.292514 0.424186 0.456003 O\n0.118756 0.355837 0.056861 O\n0.510466 0.282521 0.814523 O\n0.266258 0.545605 0.215816 O\n0.445153 0.394526 0.644992 O\n0.330708 0.787637 0.324524 O\n0.700465 0.954846 0.979910 O\n0.493006 0.758889 0.515989 O\n0.698907 0.456672 0.972581 O\n0.301093 0.543328 0.027419 O\n0.506994 0.241111 0.484011 O\n0.299535 0.045154 0.020090 O\n0.669292 0.212363 0.675476 O\n0.554847 0.605474 0.355008 O\n0.733742 0.454395 0.784184 O\n0.489534 0.717479 0.185477 O\n0.881244 0.644163 0.943139 O\n0.707486 0.575814 0.543997 O\n0.707229 0.054580 0.509175 O\n0.520468 0.263314 0.005616 O\n0.665058 0.364906 0.223266 O\n0.904489 0.756954 0.781390 O\n0.871064 0.956850 0.675031 O\n0.886437 0.857993 0.484683 O\n0.946660 0.341771 0.549190 O\n0.921412 0.228711 0.352826 O\n0.851762 0.049414 0.178749 O\n0.911112 0.156584 0.025125 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Rb",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Rb",
"density": 2.339131093327179,
"density_atomic": 0.08847723740459365,
"volume": 836.3733110428016,
"volume_molar": 6.806429468928397,
"formula_full": "Rb4 B20 H12 O38",
"formula_reduced": "Rb2B10H6O19",
"formula_anonymous": "A2B6C10D19",
"energy": -548.50122915,
"energy_per_atom": -7.412178772297297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.39522915,
"band_gap": 5.7894000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.272000Z",
"spacegroup": 2
}
]
}