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"structure_string": "K2 Na1 Ti1 O1 F5\n1.0\n5.912642 -0.014049 0.019867\n2.944154 5.099424 0.000000\n2.968487 1.685759 4.827652\nK Na Ti O F\n2 1 1 1 5\ndirect\n0.256716 0.243284 0.256716 K\n0.756716 0.743284 0.756716 K\n0.500930 0.499069 0.500931 Na\n0.019223 0.980776 0.019223 Ti\n0.223596 0.776404 0.223596 O\n0.226375 0.238648 0.761352 F\n0.226374 0.773625 0.761352 F\n0.761351 0.238648 0.226375 F\n0.761351 0.773625 0.226375 F\n0.767368 0.232632 0.767368 F\n",
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"structure_string": "Ba1 Sr1 Er1 Cu3 O7\n1.0\n3.754066 -0.000000 0.000000\n0.000000 3.897642 0.000000\n-0.000000 0.000000 11.545735\nBa Sr Er Cu O\n1 1 1 3 7\ndirect\n0.500000 0.500000 0.180308 Ba\n0.500000 0.500000 0.817979 Sr\n0.500000 0.500000 0.503892 Er\n0.000000 0.000000 0.356703 Cu\n0.000000 0.000000 0.651374 Cu\n0.000000 0.000000 0.995068 Cu\n0.000000 0.000000 0.157806 O\n0.000000 0.000000 0.833194 O\n0.500000 0.000000 0.384498 O\n0.500000 0.000000 0.622827 O\n-0.000000 0.500000 0.381510 O\n-0.000000 0.500000 0.628467 O\n-0.000000 0.500000 0.986370 O\n",
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"created_at": "2022-09-04T14:38:42.296104Z",
"updated_at": "2022-09-04T14:38:42.296133Z",
"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.798979 -0.018903 -1.143089\n0.262958 7.983408 -0.070326\n0.050736 -0.023833 7.237605\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.360981 0.850538 0.828084 Li\n0.628958 0.149550 0.173478 Li\n0.498308 0.501767 0.001640 Fe\n-0.001690 0.997479 0.496558 Fe\n0.120774 0.341036 0.265086 P\n0.371383 0.849193 0.236623 P\n0.626663 0.152799 0.754314 P\n0.875078 0.659289 0.735654 P\n0.963893 0.014926 0.985112 H\n0.330303 0.396523 0.571029 H\n0.661046 0.604368 0.430182 H\n0.652973 0.682575 0.854460 O\n0.845583 0.165085 0.629941 O\n0.761645 0.554274 0.554543 O\n0.610998 0.962703 0.332625 O\n0.481427 0.668076 0.216783 O\n0.770214 0.079430 0.955175 O\n0.345220 0.319306 0.148177 O\n0.158488 0.834574 0.369487 O\n0.516345 0.330117 0.784627 O\n0.392564 0.034856 0.668349 O\n0.229224 0.446170 0.446934 O\n0.861819 0.429231 0.147968 O\n0.134531 0.569895 0.851242 O\n0.958565 0.836395 0.680983 O\n0.232137 0.924802 0.044771 O\n0.038751 0.163085 0.318165 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 3.039572209903594,
"density_atomic": 0.09719684620178273,
"volume": 277.78679098236813,
"volume_molar": 6.195819098387109,
"formula_full": "Li2 Fe2 P4 H3 O16",
"formula_reduced": "Li2Fe2P4H3O16",
"formula_anonymous": "A2B2C3D4E16",
"energy_above_hull": 3.0837477407407405,
"spacegroup": 1
}
]
}