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{
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{
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"structure_string": "Sr4 Mn2 Ga2 O10\n1.0\n5.239030 0.003010 -1.626017\n-0.587793 5.201757 -1.639315\n-0.038508 -0.020102 9.006656\nSr Mn Ga O\n4 2 2 10\ndirect\n0.877582 0.403162 0.780750 Sr\n0.122420 0.596840 0.219250 Sr\n0.403167 0.877588 0.780750 Sr\n0.596835 0.122414 0.219250 Sr\n0.000001 -0.000000 -0.000000 Mn\n0.499999 0.500000 -0.000002 Mn\n0.183089 0.183130 0.500007 Ga\n0.816909 0.816871 0.499992 Ga\n0.620695 0.620660 0.287599 O\n0.379303 0.379340 0.712403 O\n0.171484 0.828545 0.500000 O\n0.828514 0.171456 0.500000 O\n0.243461 0.243463 0.986922 O\n0.250008 0.750012 0.000014 O\n0.756540 0.756536 0.013077 O\n0.833070 0.833036 0.712380 O\n0.749994 0.249990 0.999985 O\n0.166929 0.166965 0.287621 O\n",
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"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.045424 0.254759 -0.565194\n-2.593958 5.943775 -2.142512\n0.121862 0.149052 7.060638\nLi Ni P O\n2 1 4 12\ndirect\n0.668284 0.727749 0.569452 Li\n0.331714 0.272250 0.430549 Li\n0.000000 0.000000 0.000000 Ni\n0.344903 0.797002 0.208220 P\n0.861640 0.420975 0.228583 P\n0.138358 0.579024 0.771418 P\n0.655094 0.202997 0.791781 P\n0.289947 0.997586 0.184782 O\n0.933180 0.336367 0.732462 O\n0.031844 0.267494 0.199250 O\n0.695845 0.438112 0.390901 O\n0.304153 0.561888 0.609099 O\n0.710051 0.002413 0.815218 O\n0.066818 0.663632 0.267538 O\n0.659666 0.362079 0.014796 O\n0.340332 0.637920 0.985205 O\n0.604657 0.836742 0.347970 O\n-0.031845 0.732505 0.800750 O\n0.395341 0.163257 0.652031 O\n",
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"structure_string": "Yb2 U1 Se3 O2\n1.0\n3.803495 0.007681 -10.519994\n-0.109562 3.801924 -10.519994\n-0.007447 -0.007681 11.186456\nYb U Se O\n2 1 3 2\ndirect\n0.993162 0.993162 -0.000001 Yb\n0.306172 0.306172 -0.000000 Yb\n0.694662 0.694662 -0.000001 U\n0.863402 0.863402 -0.000001 Se\n0.128114 0.128114 -0.000000 Se\n0.533984 0.533984 -0.000001 Se\n0.740249 0.240250 0.499999 O\n0.240250 0.740250 0.499999 O\n",
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"structure_string": "La4 Cu4 Pb4 S12\n1.0\n4.145298 -0.000000 0.000000\n0.000000 8.102968 0.000000\n-0.000000 -0.000000 15.977879\nLa Cu Pb S\n4 4 4 12\ndirect\n0.250000 0.249898 0.959966 La\n0.250000 0.749898 0.540034 La\n0.750000 0.750102 0.040034 La\n0.750000 0.250102 0.459966 La\n0.250000 0.126173 0.631075 Cu\n0.250000 0.626173 0.868925 Cu\n0.750000 0.873827 0.368925 Cu\n0.750000 0.373827 0.131075 Cu\n0.750000 0.913524 0.780028 Pb\n0.750000 0.413524 0.719972 Pb\n0.250000 0.086477 0.219972 Pb\n0.250000 0.586477 0.280028 Pb\n0.750000 0.989571 0.597955 S\n0.250000 0.181748 0.778718 S\n0.250000 0.681748 0.721282 S\n0.750000 0.818252 0.221282 S\n0.750000 0.318252 0.278718 S\n0.250000 0.380088 0.563046 S\n0.250000 0.880088 0.936954 S\n0.750000 0.619912 0.436954 S\n0.750000 0.119912 0.063046 S\n0.250000 0.010429 0.402045 S\n0.250000 0.510429 0.097955 S\n0.750000 0.489571 0.902045 S\n",
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"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.832761 -0.000000 0.000000\n0.000000 5.797553 0.058417\n-0.000000 0.010057 8.081365\nLi Mn Co O\n5 2 1 8\ndirect\n0.000000 -0.010200 0.494289 Li\n0.500000 0.268605 0.275360 Li\n-0.000000 0.499640 0.005002 Li\n0.500000 0.739577 0.721744 Li\n-0.000000 0.510953 0.495582 Li\n0.000000 -0.002806 0.004610 Mn\n0.500000 0.254344 0.738801 Mn\n0.500000 0.745719 0.254934 Co\n-0.000000 0.528154 0.247698 O\n0.500000 0.770964 0.005418 O\n-0.000000 0.017020 0.763408 O\n0.500000 0.245772 0.520750 O\n-0.000000 0.472408 0.755398 O\n0.500000 0.751012 0.483075 O\n-0.000000 0.983510 0.238152 O\n0.500000 0.225327 0.995777 O\n",
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"created_at": "2022-09-04T14:38:53.991911Z",
"updated_at": "2022-09-04T14:38:53.991941Z",
"structure_string": "Mn1 V4 Cu3 O12\n1.0\n5.941513 -0.000000 -2.100642\n-2.970756 5.145501 -2.100642\n-0.000000 -0.000000 6.301926\nMn V Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n-0.000000 0.500000 0.000000 V\n0.499999 0.500000 0.500000 V\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.499999 0.500000 0.000000 Cu\n0.884450 0.701665 0.182786 O\n0.518879 0.701665 0.817215 O\n0.182785 0.481120 0.298335 O\n0.817214 0.115549 0.298335 O\n0.182785 0.884451 0.701666 O\n0.701665 0.182786 0.884452 O\n0.298335 0.182786 0.481121 O\n0.298334 0.817214 0.115549 O\n0.115549 0.298335 0.817215 O\n0.701664 0.817214 0.518880 O\n0.817214 0.518880 0.701666 O\n0.481120 0.298335 0.182786 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-V",
"density": 5.52759119397715,
"density_atomic": 0.10380827583248017,
"volume": 192.6628666126278,
"volume_molar": 5.801214509831746,
"formula_full": "Mn1 V4 Cu3 O12",
"formula_reduced": "MnV4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.022861869568965,
"spacegroup": 204
}
]
}