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{
"id": "mp-1239181",
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{
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{
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"structure_string": "Cs4 K2 Mn6 F24\n1.0\n3.874122 6.713905 0.000000\n-3.874122 6.713905 0.000000\n0.000000 4.190331 12.268537\nCs K Mn F\n4 2 6 24\ndirect\n0.904503 0.474981 0.677451 Cs\n0.095497 0.525019 0.322549 Cs\n0.525019 0.095497 0.822549 Cs\n0.474981 0.904503 0.177451 Cs\n0.227925 0.772075 0.750000 K\n0.772075 0.227925 0.250000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.895276 0.962021 0.648018 F\n0.513477 0.892605 0.647631 F\n0.261956 0.412157 0.029843 F\n0.681821 0.215888 0.028749 F\n0.892605 0.513477 0.147631 F\n0.107395 0.486523 0.852369 F\n0.486523 0.107395 0.352369 F\n0.784112 0.318179 0.471251 F\n0.104724 0.037979 0.351982 F\n0.587843 0.738044 0.470157 F\n0.453874 0.511459 0.146780 F\n0.412157 0.261956 0.529843 F\n0.511459 0.453874 0.646780 F\n0.821474 0.929100 0.463846 F\n0.178526 0.070900 0.536154 F\n0.546126 0.488541 0.853220 F\n0.929100 0.821474 0.963846 F\n0.488541 0.546126 0.353220 F\n0.738044 0.587843 0.970157 F\n0.962021 0.895276 0.148018 F\n0.070900 0.178526 0.036154 F\n0.318179 0.784112 0.971251 F\n0.037979 0.104724 0.851982 F\n0.215888 0.681821 0.528749 F\n",
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{
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"created_at": "2022-09-04T14:39:17.606915Z",
"structure_string": "Pb5 I2 F8\n1.0\n19.504832 -2.169635 0.000000\n19.504832 2.169635 0.000000\n19.263491 0.000000 3.750160\nPb I F\n5 2 8\ndirect\n0.993986 0.993986 0.993986 Pb\n0.611251 0.611251 0.611251 Pb\n0.522738 0.522738 0.522738 Pb\n0.806658 0.806658 0.806658 Pb\n0.080188 0.080188 0.080188 Pb\n0.239877 0.239877 0.239877 I\n0.375831 0.375831 0.375831 I\n0.853364 0.853364 0.853364 F\n0.758343 0.758343 0.758343 F\n0.659951 0.659951 0.659951 F\n0.481021 0.481021 0.481021 F\n0.120259 0.120259 0.120259 F\n0.952509 0.952509 0.952509 F\n0.307038 0.307038 0.307038 F\n0.170787 0.170787 0.170787 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Pb",
"I",
"F"
],
"chemical_system": "F-I-Pb",
"density": 7.543002968366898,
"density_atomic": 0.04725878740154407,
"volume": 317.4012881995764,
"volume_molar": 12.74290156628784,
"formula_full": "Pb5 I2 F8",
"formula_reduced": "Pb5(IF4)2",
"formula_anonymous": "A2B5C8",
"energy": -70.70462366000001,
"energy_per_atom": -4.713641577333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.25062366,
"band_gap": 2.9619,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.939000Z",
"spacegroup": 160
},
{
"id": "mp-1093534",
"created_at": "2022-09-04T14:39:19.594889Z",
"structure_string": "Hf1 Ge1 Rh2\n1.0\n-4.557482 5.496926 7.773032\n4.557482 -5.496926 7.773032\n4.557482 5.496926 -7.773032\nHf Ge Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ge\n0.000000 0.257312 0.257312 Rh\n0.000000 0.742688 0.742688 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Ge",
"Rh"
],
"chemical_system": "Ge-Hf-Rh",
"density": 0.9741232874882602,
"density_atomic": 0.005135286662282893,
"volume": 778.924383984009,
"volume_molar": 117.2698070436998,
"formula_full": "Hf1 Ge1 Rh2",
"formula_reduced": "HfGeRh2",
"formula_anonymous": "ABC2",
"energy": -20.85302263,
"energy_per_atom": -5.2132556575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.85302263,
"band_gap": 0.3066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5000784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.940000Z",
"spacegroup": 71
}
]
}