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{
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{
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{
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{
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"structure_string": "K1 La1 Mg14\n1.0\n6.780278 0.000000 0.000000\n-3.390139 5.871893 -0.000000\n0.000000 0.000000 10.490037\nK La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 La\n0.170498 0.835249 0.125000 Mg\n0.173325 0.836662 0.625000 Mg\n0.664751 0.329502 0.125000 Mg\n0.663338 0.326675 0.625000 Mg\n0.664751 0.835249 0.125000 Mg\n0.663338 0.836662 0.625000 Mg\n0.339851 0.160149 0.377165 Mg\n0.339851 0.160149 0.872835 Mg\n0.339851 0.679704 0.377165 Mg\n0.339851 0.679704 0.872835 Mg\n0.820296 0.160149 0.377165 Mg\n0.820296 0.160149 0.872835 Mg\n0.833333 0.666667 0.376540 Mg\n0.833333 0.666667 0.873460 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"La",
"Mg"
],
"chemical_system": "K-La-Mg",
"density": 2.060656831081419,
"density_atomic": 0.038310456650326195,
"volume": 417.6405451398807,
"volume_molar": 15.719313436971847,
"formula_full": "K1 La1 Mg14",
"formula_reduced": "KLaMg14",
"formula_anonymous": "ABC14",
"energy": -27.02424021,
"energy_per_atom": -1.689015013125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.02424021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.698000Z",
"spacegroup": 187
},
{
"id": "mp-541071",
"created_at": "2022-09-04T14:39:44.278629Z",
"structure_string": "K4 Zr4 P8 H4 O32\n1.0\n5.419667 0.000000 0.000000\n0.000000 9.353973 0.000000\n0.000000 6.937576 15.353857\nK Zr P H O\n4 4 8 4 32\ndirect\n0.943426 0.500000 0.750000 K\n0.056574 0.500000 0.250000 K\n0.038586 0.000000 0.750000 K\n0.961414 0.000000 0.250000 K\n0.222265 0.252372 0.501059 Zr\n0.222265 0.747628 0.998941 Zr\n0.777735 0.747628 0.498941 Zr\n0.777735 0.252372 0.001059 Zr\n0.275510 0.835693 0.611369 P\n0.275510 0.164307 0.888631 P\n0.724490 0.164307 0.388631 P\n0.724490 0.835693 0.111369 P\n0.721283 0.333278 0.614727 P\n0.721283 0.666722 0.885273 P\n0.278717 0.666722 0.385273 P\n0.278717 0.333278 0.114727 P\n0.477275 0.749072 0.742843 H\n0.477275 0.250928 0.757157 H\n0.522725 0.250928 0.257157 H\n0.522725 0.749072 0.242843 H\n0.237132 0.011454 0.588525 O\n0.237132 0.988546 0.911475 O\n0.762868 0.988546 0.411475 O\n0.762868 0.011454 0.088525 O\n0.507562 0.805197 0.569083 O\n0.507562 0.194803 0.930917 O\n0.492438 0.194803 0.430917 O\n0.492438 0.805197 0.069083 O\n0.043634 0.767853 0.587216 O\n0.043634 0.232147 0.912784 O\n0.956366 0.232147 0.412784 O\n0.956366 0.767853 0.087216 O\n0.479549 0.308978 0.573305 O\n0.479549 0.691022 0.926695 O\n0.520451 0.691022 0.426695 O\n0.520451 0.308978 0.073305 O\n0.228001 0.488644 0.414426 O\n0.228001 0.511356 0.085574 O\n0.771999 0.511356 0.585574 O\n0.771999 0.488644 0.914426 O\n0.939270 0.263108 0.582677 O\n0.939270 0.736892 0.917323 O\n0.060730 0.736892 0.417323 O\n0.060730 0.263108 0.082677 O\n0.301203 0.747478 0.713541 O\n0.301203 0.252522 0.786459 O\n0.698797 0.252522 0.286459 O\n0.698797 0.747478 0.213541 O\n0.705111 0.747038 0.785624 O\n0.705111 0.252962 0.714376 O\n0.294889 0.252962 0.214376 O\n0.294889 0.747038 0.285624 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P-Zr",
"density": 2.7415556273454773,
"density_atomic": 0.06680625657450313,
"volume": 778.3702106105733,
"volume_molar": 9.01433648401484,
"formula_full": "K4 Zr4 P8 H4 O32",
"formula_reduced": "KZrP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -403.71557749,
"energy_per_atom": -7.763761105576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.73157749,
"band_gap": 4.0181,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.670000Z",
"spacegroup": 13
}
]
}