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"structure_string": "K4 B24 H24 O24\n1.0\n10.983975 0.000000 0.000000\n0.000000 7.980547 0.000000\n0.000000 7.261224 10.046463\nK B H O\n4 24 24 24\ndirect\n0.044085 0.728318 0.014181 K\n0.455915 0.728318 0.514181 K\n0.955915 0.271682 0.985819 K\n0.544085 0.271682 0.485819 K\n0.111399 0.542528 0.338626 B\n0.388601 0.542528 0.838626 B\n0.888601 0.457472 0.661374 B\n0.611399 0.457472 0.161374 B\n0.048764 0.594218 0.435139 B\n0.451236 0.594218 0.935139 B\n0.951236 0.405782 0.564861 B\n0.548764 0.405782 0.064861 B\n0.249202 0.267760 0.591803 B\n0.250798 0.267760 0.091803 B\n0.750798 0.732240 0.408197 B\n0.749202 0.732240 0.908197 B\n0.087043 0.309449 0.551794 B\n0.412957 0.309449 0.051794 B\n0.912957 0.690551 0.448206 B\n0.587043 0.690551 0.948206 B\n0.852268 0.329131 0.497675 B\n0.647732 0.329131 0.997675 B\n0.147732 0.670869 0.502325 B\n0.352268 0.670869 0.002325 B\n0.909398 0.694405 0.301189 B\n0.590602 0.694405 0.801189 B\n0.090602 0.305595 0.698811 B\n0.409398 0.305595 0.198811 B\n0.638136 0.974702 0.330008 H\n0.861864 0.974702 0.830008 H\n0.361864 0.025298 0.669992 H\n0.138136 0.025298 0.169992 H\n0.371810 0.826547 0.215774 H\n0.128190 0.826547 0.715774 H\n0.628190 0.173453 0.784226 H\n0.871810 0.173453 0.284226 H\n0.282165 0.524305 0.198789 H\n0.217835 0.524305 0.698789 H\n0.717835 0.475695 0.801211 H\n0.782165 0.475695 0.301211 H\n0.582632 0.258755 0.760166 H\n0.917368 0.258755 0.260166 H\n0.417368 0.741245 0.239834 H\n0.082632 0.741245 0.739834 H\n0.934362 0.808021 0.477179 H\n0.565638 0.808021 0.977179 H\n0.065638 0.191979 0.522821 H\n0.434362 0.191979 0.022821 H\n0.719108 0.066129 0.146326 H\n0.780892 0.066129 0.646326 H\n0.280892 0.933871 0.853674 H\n0.219108 0.933871 0.353674 H\n0.661691 0.465382 0.247295 O\n0.838309 0.465382 0.747295 O\n0.338309 0.534618 0.752705 O\n0.161691 0.534618 0.252705 O\n0.922931 0.842340 0.176724 O\n0.577069 0.842340 0.676724 O\n0.077069 0.157660 0.823276 O\n0.422931 0.157660 0.323276 O\n0.324163 0.420923 0.519573 O\n0.175837 0.420923 0.019573 O\n0.675837 0.579077 0.480427 O\n0.824163 0.579077 0.980427 O\n0.720400 0.945044 0.315599 O\n0.779600 0.945044 0.815599 O\n0.279600 0.054956 0.684401 O\n0.220400 0.054956 0.184401 O\n0.784626 0.158964 0.546975 O\n0.715374 0.158964 0.046975 O\n0.215374 0.841036 0.453025 O\n0.284626 0.841036 0.953025 O\n0.855809 0.474547 0.354355 O\n0.644191 0.474547 0.854355 O\n0.144191 0.525453 0.645645 O\n0.355809 0.525453 0.145645 O\n",
"nsites": 76,
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"elements": [
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"H",
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],
"chemical_system": "B-H-K-O",
"density": 1.5537763504051967,
"density_atomic": 0.08629948574107377,
"volume": 880.6541469786328,
"volume_molar": 6.978188465767178,
"formula_full": "K4 B24 H24 O24",
"formula_reduced": "KB6(HO)6",
"formula_anonymous": "AB6C6D6",
"energy": -459.57075393,
"energy_per_atom": -6.046983604342105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.08275393,
"band_gap": 3.7131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.539000Z",
"spacegroup": 14
},
{
"id": "mp-1232284",
"created_at": "2022-09-04T14:39:14.370636Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n14.238207 0.000000 0.000000\n0.000000 8.302590 0.000000\n0.000000 0.000000 6.862538\nTb Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.234366 0.750000 0.003048 Tb\n0.765634 0.250000 0.996952 Tb\n0.265634 0.250000 0.503048 Tb\n0.734366 0.750000 0.496952 Tb\n0.092402 0.250000 0.918639 Mg\n0.907598 0.750000 0.081361 Mg\n0.407598 0.750000 0.418639 Mg\n0.592402 0.250000 0.581361 Mg\n0.169209 0.006755 0.741356 Se\n0.830791 0.993245 0.258644 Se\n0.330791 0.993245 0.241357 Se\n0.669209 0.006755 0.758644 Se\n0.669209 0.493245 0.758644 Se\n0.330791 0.506755 0.241357 Se\n0.830791 0.506755 0.258644 Se\n0.169209 0.493245 0.741356 Se\n0.072429 0.750000 0.249694 Se\n0.927571 0.250000 0.750306 Se\n0.427571 0.250000 0.749694 Se\n0.572429 0.750000 0.250306 Se\n0.091912 0.250000 0.288146 Se\n0.908088 0.750000 0.711854 Se\n0.408088 0.750000 0.788146 Se\n0.591912 0.250000 0.211854 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 5.387390888031293,
"density_atomic": 0.03451472158200178,
"volume": 811.2480332045043,
"volume_molar": 17.448035168680995,
"formula_full": "Tb8 Mg4 Se16",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.909000Z",
"spacegroup": 62
}
]
}