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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.018544 0.000000 0.000000\n-1.306600 4.950915 0.000000\n-1.027768 -0.760211 19.453804\nLi Mn Co O\n9 2 5 16\ndirect\n0.310107 0.561260 0.063897 Li\n0.937260 0.687157 0.188032 Li\n0.563149 0.813914 0.312617 Li\n0.193470 0.934965 0.438124 Li\n0.811477 0.055988 0.561692 Li\n0.438779 0.193857 0.687819 Li\n0.056157 0.315514 0.810308 Li\n0.687890 0.435908 0.937858 Li\n0.124475 0.624449 0.624267 Li\n0.008956 0.000039 0.000455 Mn\n0.370214 0.873453 0.872324 Mn\n0.630967 0.124991 0.127173 Co\n0.251496 0.251973 0.251771 Co\n0.876946 0.375765 0.376976 Co\n0.505306 0.505171 0.504664 Co\n0.734621 0.744943 0.743105 Co\n0.692643 0.266773 0.035555 O\n0.269539 0.388941 0.160508 O\n0.887791 0.514607 0.285569 O\n0.512839 0.631374 0.412000 O\n0.167243 0.753950 0.528314 O\n0.785889 0.901299 0.664756 O\n0.421628 0.010377 0.781563 O\n0.058083 0.143459 0.908072 O\n0.993982 0.862956 0.092749 O\n0.611089 0.986665 0.217323 O\n0.227773 0.109380 0.341852 O\n0.819344 0.240223 0.466136 O\n0.463594 0.348753 0.583087 O\n0.074425 0.495845 0.720052 O\n0.696538 0.614723 0.836399 O\n0.316330 0.731331 0.964984 O\n",
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{
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"id": "mp-1211816",
"created_at": "2022-09-04T14:46:09.931476Z",
"structure_string": "K4 In4 P8 Se24\n1.0\n6.618884 0.000000 0.000000\n0.000000 7.747936 0.000000\n0.000000 4.403151 22.977535\nK In P Se\n4 4 8 24\ndirect\n0.512744 0.673576 0.281384 K\n0.487256 0.326424 0.718616 K\n0.012744 0.326424 0.218616 K\n0.987256 0.673576 0.781384 K\n0.251282 0.908676 0.046115 In\n0.748718 0.091324 0.953885 In\n0.751282 0.091324 0.453885 In\n0.248718 0.908676 0.546115 In\n0.756093 0.904543 0.132450 P\n0.243907 0.095457 0.867550 P\n0.256093 0.095457 0.367550 P\n0.743907 0.904543 0.632450 P\n0.748055 0.658942 0.091664 P\n0.251945 0.341058 0.908336 P\n0.248055 0.341058 0.408336 P\n0.751945 0.658942 0.591664 P\n0.568264 0.413001 0.420074 Se\n0.431736 0.586999 0.579926 Se\n0.068264 0.586999 0.079926 Se\n0.931736 0.413001 0.920074 Se\n0.415459 0.887957 0.433077 Se\n0.584541 0.112043 0.566923 Se\n0.915459 0.112043 0.066923 Se\n0.084541 0.887957 0.933077 Se\n0.588333 0.748176 0.005103 Se\n0.411667 0.251824 0.994897 Se\n0.088333 0.251824 0.494897 Se\n0.911667 0.748176 0.505103 Se\n0.927233 0.856855 0.212626 Se\n0.072767 0.143145 0.787374 Se\n0.427233 0.143145 0.287374 Se\n0.572767 0.856855 0.712626 Se\n0.433619 0.965126 0.146822 Se\n0.566381 0.034874 0.853178 Se\n0.933619 0.034874 0.353178 Se\n0.066381 0.965126 0.646822 Se\n0.582304 0.453763 0.146876 Se\n0.417696 0.546237 0.853124 Se\n0.082304 0.546237 0.353124 Se\n0.917696 0.453763 0.646876 Se\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"In",
"P",
"Se"
],
"chemical_system": "In-K-P-Se",
"density": 3.8872915501764256,
"density_atomic": 0.033945777514801996,
"volume": 1178.3497957163618,
"volume_molar": 17.74047083580294,
"formula_full": "K4 In4 P8 Se24",
"formula_reduced": "KIn(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -170.99137703,
"energy_per_atom": -4.27478442575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.66337703,
"band_gap": 1.3512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.146000Z",
"spacegroup": 14
}
]
}