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{
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"structure_string": "Cd8 H8 Se8 N8 O48\n1.0\n6.106247 0.000000 0.000000\n0.000000 9.111765 0.000000\n0.000000 0.000000 20.416054\nCd H Se N O\n8 8 8 8 48\ndirect\n0.092125 0.318021 0.449114 Cd\n0.592125 0.181979 0.550886 Cd\n0.907875 0.818021 0.050886 Cd\n0.407875 0.681979 0.949114 Cd\n0.907875 0.681979 0.550886 Cd\n0.407875 0.818021 0.449114 Cd\n0.092125 0.181979 0.949114 Cd\n0.592125 0.318021 0.050886 Cd\n0.647412 0.816786 0.323661 H\n0.147412 0.683214 0.676339 H\n0.352588 0.316786 0.176339 H\n0.852588 0.183214 0.823661 H\n0.352588 0.183214 0.676339 H\n0.852588 0.316786 0.323661 H\n0.647412 0.683214 0.823661 H\n0.147412 0.816786 0.176339 H\n0.592932 0.431308 0.412830 Se\n0.092932 0.068692 0.587170 Se\n0.407068 0.931308 0.087170 Se\n0.907068 0.568692 0.912830 Se\n0.407068 0.568692 0.587170 Se\n0.907068 0.931308 0.412830 Se\n0.592932 0.068692 0.912830 Se\n0.092932 0.431308 0.087170 Se\n0.875370 0.120676 0.231408 N\n0.375370 0.379324 0.768592 N\n0.124630 0.620676 0.268592 N\n0.624630 0.879324 0.731408 N\n0.124630 0.879324 0.768592 N\n0.624630 0.620676 0.231408 N\n0.875370 0.379324 0.731408 N\n0.375370 0.120676 0.268592 N\n0.799518 0.485933 0.463353 O\n0.299518 0.014067 0.536647 O\n0.200482 0.985933 0.036647 O\n0.700482 0.514067 0.963353 O\n0.200482 0.514067 0.536647 O\n0.700482 0.985933 0.463353 O\n0.799518 0.014067 0.963353 O\n0.299518 0.485933 0.036647 O\n0.179551 0.776634 0.132886 O\n0.679551 0.723366 0.867114 O\n0.820449 0.276634 0.367114 O\n0.320449 0.223366 0.632886 O\n0.820449 0.223366 0.867114 O\n0.320449 0.276634 0.132886 O\n0.179551 0.723366 0.632886 O\n0.679551 0.776634 0.367114 O\n0.038049 0.789077 0.453827 O\n0.538049 0.710923 0.546173 O\n0.961951 0.289077 0.046173 O\n0.461951 0.210923 0.953827 O\n0.961951 0.210923 0.546173 O\n0.461951 0.289077 0.453827 O\n0.038049 0.710923 0.953827 O\n0.538049 0.789077 0.046173 O\n0.117112 0.056871 0.412106 O\n0.617112 0.443129 0.587894 O\n0.882888 0.556871 0.087894 O\n0.382888 0.943129 0.912106 O\n0.882888 0.943129 0.587894 O\n0.382888 0.556871 0.412106 O\n0.117112 0.443129 0.912106 O\n0.617112 0.056871 0.087894 O\n0.181172 0.737763 0.291846 O\n0.681172 0.762237 0.708154 O\n0.818828 0.237763 0.208154 O\n0.318828 0.262237 0.791846 O\n0.818828 0.262237 0.708154 O\n0.318828 0.237763 0.291846 O\n0.181172 0.762237 0.791846 O\n0.681172 0.737763 0.208154 O\n0.951828 0.011113 0.206674 O\n0.451828 0.488887 0.793326 O\n0.048172 0.511113 0.293326 O\n0.548172 0.988887 0.706674 O\n0.048172 0.988887 0.793326 O\n0.548172 0.511113 0.206674 O\n0.951828 0.488887 0.706674 O\n0.451828 0.011113 0.293326 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Se",
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"O"
],
"chemical_system": "Cd-H-N-O-Se",
"density": 3.5362779517749408,
"density_atomic": 0.07042734283898812,
"volume": 1135.9224524897527,
"volume_molar": 8.55085612667213,
"formula_full": "Cd8 H8 Se8 N8 O48",
"formula_reduced": "CdHSeNO6",
"formula_anonymous": "ABCDE6",
"energy": -439.92989279,
"energy_per_atom": -5.499123659875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.95389279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2042391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.212000Z",
"spacegroup": 61
},
{
"id": "mp-1519009",
"created_at": "2022-09-04T14:44:22.889464Z",
"structure_string": "K4 Sm4 Eu4 W4 O24\n1.0\n8.475316 0.000000 0.000000\n0.000000 8.435067 0.000000\n0.000000 0.000000 8.436127\nK Sm Eu W O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 0.000000 K\n-0.000000 0.500000 -0.000000 K\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.750000 0.250000 Sm\n0.750000 0.250000 0.250000 Sm\n0.500000 0.500000 0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.019890 0.213478 0.274500 O\n0.980110 0.786522 0.274500 O\n0.980110 0.213478 0.725500 O\n0.019890 0.786522 0.725500 O\n0.266123 0.021091 0.222940 O\n0.266123 0.978909 0.777060 O\n0.733877 0.978909 0.222940 O\n0.733877 0.021091 0.777060 O\n0.224550 0.271956 0.020885 O\n0.775450 0.271956 0.979115 O\n0.224550 0.728044 0.979115 O\n0.775450 0.728044 0.020885 O\n0.480110 0.286522 0.225500 O\n0.519890 0.713478 0.225500 O\n0.519890 0.286522 0.774500 O\n0.480110 0.713478 0.774500 O\n0.233877 0.478909 0.277060 O\n0.233877 0.521091 0.722940 O\n0.766123 0.521091 0.277060 O\n0.766123 0.478909 0.722940 O\n0.275450 0.228044 0.479115 O\n0.724550 0.228044 0.520885 O\n0.275450 0.771956 0.520885 O\n0.724550 0.771956 0.479115 O\n",
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"elements": [
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],
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"formula_full": "K4 Sm4 Eu4 W4 O24",
"formula_reduced": "KSmEuWO6",
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"updated_at": "2021-11-28T01:36:20.619000Z",
"spacegroup": 48
}
]
}