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"structure_string": "Na12 Ni2 O8\n1.0\n5.349507 0.000018 -0.000043\n0.000014 7.447268 0.003940\n-0.000229 -0.003855 7.447121\nNa Ni O\n12 2 8\ndirect\n0.249993 0.539447 0.039451 Na\n0.750000 0.460735 0.960740 Na\n0.151084 0.750009 0.750011 Na\n0.651091 0.750008 0.750010 Na\n0.749996 0.460569 0.539446 Na\n0.749996 0.039279 0.539277 Na\n0.749997 0.039453 0.960569 Na\n0.249998 0.539274 0.460737 Na\n0.848919 0.250008 0.250006 Na\n0.348896 0.250009 0.250007 Na\n0.249992 0.960739 0.039281 Na\n0.249994 0.960574 0.460565 Na\n0.750009 0.750009 0.250006 Ni\n0.250008 0.250008 0.750010 Ni\n0.419247 0.497375 0.750093 O\n0.080761 0.250094 0.997384 O\n0.580752 0.997382 0.249928 O\n0.580753 0.502636 0.250087 O\n0.080760 0.249922 0.502636 O\n0.919251 0.749930 0.497374 O\n0.419246 0.002642 0.749925 O\n0.919250 0.750089 0.002639 O\n",
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"structure_string": "Na12 Fe2 O8\n1.0\n7.507571 0.000334 -0.000117\n0.000334 7.507708 0.000041\n-0.000077 0.000034 5.318117\nNa Fe O\n12 2 8\ndirect\n0.043109 0.543113 0.750007 Na\n0.956907 0.456902 0.249993 Na\n0.750006 0.750012 0.859017 Na\n0.750010 0.749999 0.359012 Na\n0.543094 0.456919 0.249999 Na\n0.543109 0.043117 0.250016 Na\n0.956918 0.043107 0.250010 Na\n0.456921 0.543096 0.750001 Na\n0.250009 0.250003 0.140982 Na\n0.250005 0.250016 0.640988 Na\n0.043097 0.956908 0.749989 Na\n0.456907 0.956899 0.749983 Na\n0.250004 0.750004 0.249986 Fe\n0.750011 0.250011 0.750013 Fe\n0.750009 0.497419 0.591253 O\n0.997429 0.250010 0.908734 O\n0.250008 0.997434 0.408726 O\n0.250006 0.502596 0.408742 O\n0.502591 0.250009 0.908741 O\n0.497425 0.750007 0.091263 O\n0.750008 0.002582 0.591269 O\n0.002586 0.750005 0.091271 O\n",
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"structure_string": "Ba2 H8 O12\n1.0\n3.822994 4.784301 -0.446448\n-3.822994 4.784301 0.446448\n-0.029141 0.000000 6.489607\nBa H O\n2 8 12\ndirect\n0.810674 0.810674 0.750000 Ba\n0.172421 0.172421 0.250000 Ba\n0.405640 0.434562 -0.049734 H\n0.349090 0.664592 0.042500 H\n0.434562 0.405640 0.549734 H\n0.664592 0.349090 0.457500 H\n0.023890 0.328484 0.694245 H\n0.328484 0.023890 0.805756 H\n0.952326 0.664013 0.292067 H\n0.664013 0.952326 0.207933 H\n0.431583 0.079574 0.911117 O\n0.079574 0.431583 0.588884 O\n0.389868 0.778502 0.560366 O\n0.778502 0.389868 0.939635 O\n0.534175 0.284033 0.490371 O\n0.974034 0.806933 0.202830 O\n0.212398 0.912094 0.635928 O\n0.912094 0.212398 0.864073 O\n0.806933 0.974033 0.297170 O\n0.881007 0.494947 0.430072 O\n0.284033 0.534175 0.009629 O\n0.494947 0.881007 0.069928 O\n",
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"created_at": "2022-09-04T14:38:06.771009Z",
"updated_at": "2022-09-04T14:38:06.771030Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.894567 0.032395 -0.001419\n2.461133 4.279402 -0.002378\n0.001725 0.004318 9.587084\nLi Co Ni O\n4 2 4 12\ndirect\n0.333316 0.247141 0.743921 Li\n0.666601 0.251706 0.243914 Li\n0.667032 0.580312 0.743922 Li\n0.332908 0.918533 0.243922 Li\n-0.000232 0.917156 -0.005028 Co\n0.000013 0.581724 0.494969 Co\n0.330520 0.254316 0.003006 Ni\n0.330777 0.913808 0.503001 Ni\n0.669255 0.244563 0.502997 Ni\n0.668998 0.585078 0.003005 Ni\n0.663406 0.253985 0.894424 O\n0.665018 -0.070493 0.105325 O\n0.334570 0.594711 0.105325 O\n0.334821 0.569361 0.605319 O\n0.336331 0.244906 0.394423 O\n0.000059 0.264539 0.605619 O\n0.336105 0.917659 0.894440 O\n-0.000269 0.579032 0.896057 O\n-0.000216 0.234310 0.105625 O\n0.663620 0.581252 0.394431 O\n-0.000014 0.919873 0.396050 O\n0.665272 0.904138 0.605322 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.751366705659397,
"density_atomic": 0.10997524645489788,
"volume": 200.04501657582057,
"volume_molar": 5.47590567343693,
"formula_full": "Li4 Co2 Ni4 O12",
"formula_reduced": "Li2Co(NiO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.208098790909091,
"spacegroup": 36
}
]
}