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{
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{
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"structure_string": "Np6 Se8\n1.0\n-4.200718 4.200718 4.200718\n4.200718 -4.200718 4.200718\n4.200718 4.200718 -4.200718\nNp Se\n6 8\ndirect\n0.250000 0.125000 0.875000 Np\n0.125000 0.875000 0.250000 Np\n0.750000 0.375000 0.625000 Np\n0.875000 0.250000 0.125000 Np\n0.625000 0.750000 0.375000 Np\n0.375000 0.625000 0.750000 Np\n0.500000 0.000000 0.653612 Se\n0.000000 0.653612 0.500000 Se\n0.653612 0.500000 0.000000 Se\n0.000000 0.153612 0.500000 Se\n0.846388 0.846388 0.846388 Se\n0.346388 0.346388 0.346388 Se\n0.153612 0.500000 0.000000 Se\n0.500000 0.000000 0.153612 Se\n",
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{
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"structure_string": "Li4 Mn3 Fe3 O12\n1.0\n5.133782 0.000000 0.000000\n1.750367 5.746252 0.000000\n1.630086 1.130198 7.692796\nLi Mn Fe O\n4 3 3 12\ndirect\n0.499998 0.834313 0.167561 Li\n0.500002 0.165687 0.832439 Li\n0.003272 0.667490 0.334702 Li\n0.996728 0.332510 0.665298 Li\n0.003649 0.829998 0.669596 Mn\n0.000000 0.500000 0.000000 Mn\n0.996351 0.170002 0.330404 Mn\n0.498112 0.666716 0.832766 Fe\n0.501888 0.333284 0.167234 Fe\n0.500000 0.000000 0.500000 Fe\n0.758008 0.802115 0.915825 O\n0.261551 0.976030 0.731981 O\n0.760693 0.687163 0.596481 O\n0.747972 0.360960 0.925115 O\n0.229978 0.867232 0.414341 O\n0.224631 0.515334 0.771845 O\n0.775369 0.484666 0.228155 O\n0.770022 0.132768 0.585659 O\n0.252028 0.639040 0.074885 O\n0.239307 0.312837 0.403519 O\n0.738449 0.023970 0.268019 O\n0.241992 0.197885 0.084175 O\n",
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{
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"structure_string": "Cu2 C8 N4 O20\n1.0\n-0.130588 0.308764 7.062723\n-8.694257 0.784069 -0.769098\n3.583810 -9.836683 -1.691261\nCu C N O\n2 8 4 20\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.382864 0.023789 0.150298 C\n0.617136 0.976211 0.849702 C\n0.270480 0.800520 0.048153 C\n0.729520 0.199480 0.951847 C\n0.470069 0.663130 0.367028 C\n0.529931 0.336870 0.632973 C\n0.254456 0.706200 0.344174 C\n0.745545 0.293800 0.655826 C\n0.950736 0.239979 0.303060 N\n0.049264 0.760021 0.696940 N\n0.783200 0.610499 0.065238 N\n0.216800 0.389501 0.934762 N\n0.534719 0.049693 0.238423 O\n0.465281 0.950307 0.761577 O\n0.941092 0.087792 0.244047 O\n0.058908 0.912208 0.755953 O\n0.273864 0.108587 0.105607 O\n0.726136 0.891413 0.894393 O\n0.380833 0.701751 0.051587 O\n0.619167 0.298249 0.948413 O\n0.907296 0.207279 0.007646 O\n0.092704 0.792721 0.992354 O\n0.601568 0.799905 0.443887 O\n0.398432 0.200095 0.556113 O\n0.254350 0.869643 0.399489 O\n0.745650 0.130357 0.600511 O\n0.109632 0.596875 0.281151 O\n0.890368 0.403125 0.718849 O\n0.503473 0.519009 0.317601 O\n0.496527 0.480991 0.682399 O\n0.878955 0.334832 0.390180 O\n0.121045 0.665168 0.609820 O\n",
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{
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{
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{
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{
"id": "mp-1176017",
"created_at": "2022-09-04T14:39:14.997322Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.014946 0.000000 0.000000\n0.397174 5.950130 0.000000\n1.891943 0.542391 9.620228\nLi Mn Co O\n9 2 5 16\ndirect\n0.250652 0.994590 0.251604 Li\n0.242381 0.247942 0.744013 Li\n0.242486 0.497237 0.256745 Li\n0.759635 0.258144 0.256482 Li\n0.748091 0.492557 0.744888 Li\n0.743403 0.751292 0.252637 Li\n0.252314 0.745625 0.746911 Li\n0.755326 0.012579 0.744662 Li\n0.999186 0.252049 0.501651 Li\n0.000732 0.996116 0.998523 Mn\n0.499143 0.253446 0.001328 Mn\n0.998649 0.502981 0.001429 Co\n0.003133 0.748116 0.499437 Co\n0.511459 0.494069 0.497377 Co\n0.500939 0.747429 0.998276 Co\n0.493527 0.003872 0.503821 Co\n0.140940 0.758516 0.115220 O\n0.145781 0.990419 0.612549 O\n0.135240 0.267040 0.120239 O\n0.636195 0.012357 0.118316 O\n0.609752 0.274731 0.620582 O\n0.640297 0.518477 0.113594 O\n0.135738 0.523929 0.606663 O\n0.622152 0.736612 0.601850 O\n0.405434 0.259356 0.396381 O\n0.355518 0.492667 0.886435 O\n0.363354 0.730784 0.381476 O\n0.847491 0.506319 0.385959 O\n0.858875 0.731436 0.883201 O\n0.869914 0.979421 0.393489 O\n0.367858 0.981839 0.882497 O\n0.864408 0.238053 0.881766 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.182251969994386,
"density_atomic": 0.11147356694574785,
"volume": 287.06356920985417,
"volume_molar": 5.402303815155449,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.34777184,
"energy_per_atom": -6.47961787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.82977184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9900687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.986000Z",
"spacegroup": 1
}
]
}