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{
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{
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{
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{
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"structure_string": "Eu8 Bi4 S16\n1.0\n4.066513 0.000000 0.000000\n0.000000 11.591242 0.000000\n0.000000 0.000000 14.646141\nEu Bi S\n8 4 16\ndirect\n0.250000 0.771863 0.154689 Eu\n0.250000 0.271863 0.345311 Eu\n0.750000 0.228137 0.845311 Eu\n0.750000 0.728137 0.654689 Eu\n0.250000 0.610576 0.402502 Eu\n0.250000 0.110576 0.097498 Eu\n0.750000 0.389424 0.597498 Eu\n0.750000 0.889424 0.902502 Eu\n0.250000 0.563626 0.891930 Bi\n0.250000 0.063626 0.608070 Bi\n0.750000 0.436374 0.108070 Bi\n0.750000 0.936374 0.391930 Bi\n0.250000 0.515395 0.212284 S\n0.250000 0.015395 0.287716 S\n0.750000 0.484605 0.787716 S\n0.750000 0.984605 0.712284 S\n0.250000 0.762371 0.799326 S\n0.250000 0.262371 0.700674 S\n0.750000 0.237629 0.200674 S\n0.750000 0.737629 0.299326 S\n0.250000 0.561306 0.595034 S\n0.250000 0.061306 0.904966 S\n0.750000 0.438694 0.404966 S\n0.750000 0.938694 0.095034 S\n0.250000 0.828063 0.516686 S\n0.250000 0.328063 0.983314 S\n0.750000 0.171937 0.483314 S\n0.750000 0.671937 0.016686 S\n",
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.891533 0.000000 0.000000\n0.000000 10.297211 0.000000\n0.000000 3.543176 9.704533\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.002932 0.728134 Li\n0.500000 0.997068 0.271866 Li\n0.000000 0.753352 0.748277 Li\n0.000000 0.749880 0.261224 Li\n0.500000 0.504296 0.738849 Li\n0.500000 0.495704 0.261151 Li\n0.000000 0.250120 0.738776 Li\n0.000000 0.246648 0.251723 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.749712 0.005851 Co\n0.500000 0.764889 0.508016 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.250288 0.994149 Co\n0.500000 0.235111 0.491984 Co\n0.500000 0.104718 0.886342 O\n0.500000 0.139106 0.374605 O\n0.000000 0.869009 0.899121 O\n0.000000 0.864214 0.381525 O\n0.500000 0.613829 0.886699 O\n0.500000 0.608366 0.393389 O\n0.000000 0.358081 0.882034 O\n0.000000 0.380713 0.394784 O\n0.500000 0.860894 0.625395 O\n0.500000 0.895282 0.113658 O\n0.000000 0.619287 0.605216 O\n0.000000 0.641919 0.117966 O\n0.500000 0.391634 0.606611 O\n0.500000 0.386171 0.113301 O\n0.000000 0.135786 0.618475 O\n0.000000 0.130991 0.100879 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.154950637135153,
"density_atomic": 0.11074587837556443,
"volume": 288.9498053505949,
"volume_molar": 5.437801251237136,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.98917047,
"energy_per_atom": -6.4684115771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.47117047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.655000Z",
"spacegroup": 10
},
{
"id": "mp-1202149",
"created_at": "2022-09-04T14:40:59.388326Z",
"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Ag",
"H",
"Pd",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-Pd-S",
"density": 3.88341159971347,
"density_atomic": 0.08605555835059249,
"volume": 441.5751954706639,
"volume_molar": 6.997968376970664,
"formula_full": "Ag4 H12 Pd2 S4 N4 O12",
"formula_reduced": "Ag2H6PdS2(NO3)2",
"formula_anonymous": "AB2C2D2E6F6",
"energy": -207.55196284,
"energy_per_atom": -5.461893758947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.86396284,
"band_gap": 1.8949,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 14
}
]
}