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{
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{
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{
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{
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"structure_string": "K4 Se8 O4\n1.0\n7.604419 0.000000 -3.106083\n0.000000 7.369244 0.000000\n-1.912497 0.000000 8.701222\nK Se O\n4 8 4\ndirect\n0.140197 0.115219 0.667008 K\n0.140197 0.884781 0.167008 K\n0.631609 0.578205 0.167940 K\n0.631609 0.421795 0.667940 K\n0.108358 0.594814 0.825956 Se\n0.108358 0.405186 0.325956 Se\n0.617960 0.903238 0.820427 Se\n0.617960 0.096762 0.320427 Se\n0.172325 0.342341 0.010882 Se\n0.172325 0.657659 0.510882 Se\n0.746823 0.143621 0.026654 Se\n0.746823 0.856379 0.526654 Se\n0.272431 0.237505 0.466578 O\n0.272431 0.762495 0.966578 O\n0.748396 0.711381 0.942175 O\n0.748396 0.288619 0.442175 O\n",
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{
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"structure_string": "Cs2 K1 Al1 I6\n1.0\n0.000000 6.190844 6.190844\n6.190844 0.000000 6.190844\n6.190844 6.190844 0.000000\nCs K Al I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.775193 0.224807 0.224807 I\n0.224807 0.224807 0.775193 I\n0.224807 0.775193 0.775193 I\n0.224807 0.775193 0.224807 I\n0.775193 0.224807 0.775193 I\n0.775193 0.775193 0.224807 I\n",
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"elements": [
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],
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"density": 3.825743459639343,
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"formula_full": "Cs2 K1 Al1 I6",
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},
{
"id": "mp-1074148",
"created_at": "2022-09-04T14:48:14.368503Z",
"structure_string": "Mg8 Si14\n1.0\n1.981321 14.834093 0.000000\n-1.981321 14.834093 0.000000\n0.000000 0.240319 6.737189\nMg Si\n8 14\ndirect\n0.903664 0.903664 0.941323 Mg\n0.695213 0.695213 0.660624 Mg\n0.118284 0.118284 0.826002 Mg\n0.269662 0.269662 0.465002 Mg\n0.858015 0.858015 0.459783 Mg\n0.048621 0.048621 0.430720 Mg\n0.153421 0.153421 0.346287 Mg\n0.230459 0.230459 0.968915 Mg\n0.419957 0.419957 0.627815 Si\n0.422354 0.422354 0.261051 Si\n0.968993 0.968993 0.247466 Si\n0.972746 0.972746 0.651312 Si\n0.719186 0.719186 0.272658 Si\n0.659369 0.659369 0.039481 Si\n0.529244 0.529244 0.754402 Si\n0.345287 0.345287 0.140442 Si\n0.788012 0.788012 0.766649 Si\n0.034114 0.034114 0.014665 Si\n0.601788 0.601788 0.546565 Si\n0.341875 0.341875 0.769401 Si\n0.794692 0.794692 0.133529 Si\n0.581688 0.581688 0.172249 Si\n",
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"elements": [
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"formula_full": "Mg8 Si14",
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},
{
"id": "mp-1667122",
"created_at": "2022-09-04T14:48:14.370040Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-4.639764 0.240976 4.807842\n5.223350 0.020172 7.017977\n-3.277437 7.598669 0.077547\nLi Mn Co O\n14 8 2 24\ndirect\n0.915187 0.251457 0.335300 Li\n0.415161 0.751353 0.335250 Li\n0.682107 0.995720 0.825432 Li\n0.181911 0.495825 0.825580 Li\n0.414740 0.748989 0.831395 Li\n0.914726 0.249087 0.831401 Li\n0.831333 0.497754 0.158786 Li\n0.331166 0.997739 0.158866 Li\n0.495971 0.506141 0.512689 Li\n0.995846 0.006133 0.512702 Li\n0.746857 0.749904 0.994058 Li\n0.246734 0.249950 0.994056 Li\n0.581037 0.248809 0.674376 Li\n0.081032 0.748790 0.674274 Li\n0.997717 0.000106 0.995281 Mn\n0.329638 0.000872 0.668021 Mn\n0.584644 0.250501 0.164270 Mn\n0.752710 0.751622 0.502775 Mn\n0.497769 0.500038 0.995240 Mn\n0.829813 0.500884 0.667935 Mn\n0.084728 0.750518 0.164229 Mn\n0.252802 0.251743 0.502896 Mn\n0.169310 0.500015 0.336447 Co\n0.669283 0.000034 0.336529 Co\n0.506956 0.484961 0.229399 O\n0.006934 0.984930 0.229440 O\n0.830668 0.514304 0.431381 O\n0.330650 0.014339 0.431533 O\n0.066388 0.751076 0.406193 O\n0.566504 0.251115 0.406222 O\n0.776608 0.747079 0.256802 O\n0.276678 0.247091 0.256858 O\n0.894952 0.236973 0.089500 O\n0.394964 0.736946 0.089476 O\n0.445015 0.761368 0.573972 O\n0.945249 0.261380 0.573953 O\n0.681168 0.984951 0.578620 O\n0.181346 0.485017 0.578586 O\n0.177490 0.514076 0.083125 O\n0.677413 0.014109 0.083204 O\n0.756945 0.738806 0.729544 O\n0.256953 0.238943 0.729610 O\n0.569646 0.264571 0.938917 O\n0.069585 0.764618 0.938922 O\n0.297399 0.005138 0.914658 O\n0.797630 0.505068 0.914621 O\n0.495440 0.494540 0.768806 O\n0.995198 0.994619 0.768872 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9834431374160255,
"density_atomic": 0.11087447314185256,
"volume": 432.92201207205653,
"volume_molar": 5.431494364167382,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.69939902,
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},
{
"id": "mp-973926",
"created_at": "2022-09-04T14:48:14.373890Z",
"structure_string": "K2 Co2 H6 C6 O12\n1.0\n4.549385 5.398297 0.000000\n-4.549385 5.398297 0.000000\n0.000000 0.461507 6.822334\nK Co H C O\n2 2 6 6 12\ndirect\n0.900238 0.099762 0.750000 K\n0.099762 0.900238 0.250000 K\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.677821 0.565946 0.507473 H\n0.623404 0.376596 0.250000 H\n0.565946 0.677821 0.007473 H\n0.434054 0.322179 0.992527 H\n0.376596 0.623404 0.750000 H\n0.322179 0.434054 0.492527 H\n0.745263 0.254737 0.250000 C\n0.737471 0.620488 0.636609 C\n0.620488 0.737471 0.136609 C\n0.379512 0.262529 0.863391 C\n0.262529 0.379512 0.363391 C\n0.254737 0.745263 0.750000 C\n0.881511 0.259660 0.122120 O\n0.833413 0.495502 0.748357 O\n0.801126 0.701995 0.158862 O\n0.740340 0.118489 0.377880 O\n0.701995 0.801126 0.658862 O\n0.504498 0.166587 0.751643 O\n0.495502 0.833413 0.248357 O\n0.298005 0.198874 0.341138 O\n0.259660 0.881511 0.622120 O\n0.198874 0.298005 0.841138 O\n0.166587 0.504498 0.251643 O\n0.118489 0.740340 0.877880 O\n",
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"formula_full": "K2 Co2 H6 C6 O12",
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"updated_at": "2021-11-28T01:38:36.026000Z",
"spacegroup": 15
}
]
}