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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:06.681559Z",
"structure_string": "K2 Li1 H2 Se2 O6\n1.0\n5.539118 -0.220465 -2.617634\n-0.715998 5.124852 -1.962533\n-1.124339 0.218136 8.232242\nK Li H Se O\n2 1 2 2 6\ndirect\n0.260861 0.655490 0.282174 K\n0.739139 0.344510 0.717826 K\n0.500000 0.500000 0.000000 Li\n0.276780 0.168094 0.071605 H\n0.723220 0.831906 0.928395 H\n0.938459 0.169104 0.318102 Se\n0.061541 0.830896 0.681898 Se\n0.236777 0.242474 0.968407 O\n0.763223 0.757526 0.031593 O\n0.840602 0.436387 0.260997 O\n0.159398 0.563613 0.739003 O\n0.245701 0.181834 0.364079 O\n0.754299 0.818166 0.635921 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"K",
"Li",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-O-Se",
"density": 2.5790386045678244,
"density_atomic": 0.05919823104817502,
"volume": 219.60115648423192,
"volume_molar": 10.17283904159101,
"formula_full": "K2 Li1 H2 Se2 O6",
"formula_reduced": "K2LiH2(SeO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -66.46718265,
"energy_per_atom": -5.112860203846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.34518264999999,
"band_gap": 0.2229000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0011922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.724000Z",
"spacegroup": 2
},
{
"id": "mp-1197218",
"created_at": "2022-09-04T14:42:06.684278Z",
"structure_string": "Cu4 C8 S8 N16\n1.0\n6.712504 0.000000 0.000000\n0.000000 8.595507 0.000000\n0.000000 0.000000 14.201402\nCu C S N\n4 8 8 16\ndirect\n0.250000 0.393147 0.678474 Cu\n0.250000 0.106853 0.178474 Cu\n0.750000 0.606853 0.321526 Cu\n0.750000 0.893147 0.821526 Cu\n0.250000 0.086347 0.777517 C\n0.250000 0.413653 0.277517 C\n0.750000 0.913653 0.222483 C\n0.750000 0.586347 0.722483 C\n0.750000 0.208057 0.912010 C\n0.750000 0.291943 0.412010 C\n0.250000 0.791943 0.087990 C\n0.250000 0.708057 0.587990 C\n0.750000 0.426470 0.664198 S\n0.750000 0.073530 0.164198 S\n0.250000 0.573530 0.335802 S\n0.250000 0.926470 0.835802 S\n0.750000 0.377021 0.958747 S\n0.750000 0.122979 0.458747 S\n0.250000 0.622979 0.041253 S\n0.250000 0.877021 0.541253 S\n0.250000 0.480238 0.800695 N\n0.250000 0.019762 0.300695 N\n0.750000 0.519762 0.199305 N\n0.750000 0.980238 0.699305 N\n0.250000 0.202438 0.732516 N\n0.250000 0.297562 0.232516 N\n0.750000 0.797562 0.267484 N\n0.750000 0.702438 0.767484 N\n0.250000 0.302503 0.555594 N\n0.250000 0.197497 0.055594 N\n0.750000 0.697497 0.444406 N\n0.750000 0.802503 0.944406 N\n0.750000 0.082912 0.876037 N\n0.750000 0.417088 0.376037 N\n0.250000 0.917088 0.123963 N\n0.250000 0.582912 0.623963 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-N-S",
"density": 1.6838713463397434,
"density_atomic": 0.043935464647853695,
"volume": 819.3836184172152,
"volume_molar": 13.706787462629437,
"formula_full": "Cu4 C8 S8 N16",
"formula_reduced": "CuC2(SN2)2",
"formula_anonymous": "AB2C2D4",
"energy": -219.32732388,
"energy_per_atom": -6.092425663333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.52732388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9894264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.571000Z",
"spacegroup": 62
}
]
}