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"structure_string": "Li4 Mn8 O4 F12\n1.0\n6.200205 -0.000000 0.000000\n-0.000000 6.258346 0.000000\n0.000000 0.000000 8.972500\nLi Mn O F\n4 8 4 12\ndirect\n0.749999 0.965143 0.104960 Li\n0.250000 0.034858 0.895039 Li\n0.250000 0.534858 0.604960 Li\n0.749999 0.465142 0.395039 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.749999 0.260066 0.734247 Mn\n0.749999 0.760066 0.765753 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.239935 0.234247 Mn\n0.250000 0.739935 0.265753 Mn\n0.749999 0.201064 0.514659 O\n0.250000 0.798937 0.485341 O\n0.250000 0.298937 0.014659 O\n0.749999 0.701064 0.985341 O\n0.749999 0.232251 0.976648 F\n0.250000 0.767750 0.023352 F\n0.999020 0.003902 0.758008 F\n0.500978 0.003902 0.758008 F\n0.999020 0.503902 0.741992 F\n0.500978 0.503902 0.741992 F\n0.250000 0.267749 0.476648 F\n0.749999 0.732251 0.523352 F\n0.499021 0.496099 0.258008 F\n0.000979 0.496099 0.258008 F\n0.000979 0.996099 0.241992 F\n0.499021 0.996099 0.241992 F\n",
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"structure_string": "S8 N8 F8\n1.0\n9.141725 -0.000000 -0.000000\n0.000000 9.141725 -0.000000\n-0.000000 0.000000 4.165396\nS N F\n8 8 8\ndirect\n0.287413 0.473812 0.415365 S\n0.712588 0.526189 0.415365 S\n0.473812 0.712588 0.584636 S\n0.526189 0.287413 0.584636 S\n0.973812 0.787413 0.915366 S\n0.212588 0.973812 0.084635 S\n0.787413 0.026189 0.084635 S\n0.026189 0.212588 0.915366 S\n0.616454 0.630031 0.666378 N\n0.130031 0.116454 0.166378 N\n0.883546 0.130031 0.833623 N\n0.116454 0.869970 0.833623 N\n0.869970 0.883546 0.166378 N\n0.383546 0.369969 0.666378 N\n0.369969 0.616454 0.333623 N\n0.630031 0.383546 0.333623 N\n0.981811 0.331577 0.204826 F\n0.018189 0.668423 0.204826 F\n0.668423 0.981811 0.795175 F\n0.831578 0.481811 0.704827 F\n0.481811 0.168423 0.295174 F\n0.518190 0.831578 0.295174 F\n0.331577 0.018189 0.795175 F\n0.168423 0.518190 0.704827 F\n",
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{
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"created_at": "2022-09-04T14:38:53.347446Z",
"updated_at": "2022-09-04T14:38:53.347474Z",
"structure_string": "Ba1 Br1 F1\n1.0\n6.171874 0.000000 -0.000000\n0.000000 6.171874 -0.000000\n-0.000000 0.000000 9.138333\nBa Br F\n1 1 1\ndirect\n0.000000 0.000000 0.203392 Ba\n0.000000 0.000000 0.528357 Br\n0.000000 0.000000 -0.043558 F\n",
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{
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"structure_string": "Nd8 H8 O8\n1.0\n7.901819 -0.000000 0.000000\n0.000000 7.901819 0.000000\n-0.000000 -0.000000 5.574895\nNd H O\n8 8 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 -0.000000 Nd\n0.500000 0.000000 0.052019 Nd\n-0.000000 0.500000 0.947982 Nd\n0.250000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.750000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Nd\n0.229463 0.500000 0.247021 H\n0.770537 0.500000 0.247021 H\n-0.000000 0.729463 0.247021 H\n-0.000000 0.270537 0.247021 H\n0.270537 0.000000 0.752979 H\n0.729463 0.000000 0.752979 H\n0.500000 0.770537 0.752979 H\n0.500000 0.229463 0.752979 H\n0.500000 0.264698 0.256087 O\n0.500000 0.735302 0.256087 O\n0.764698 0.000000 0.256087 O\n0.235302 0.000000 0.256087 O\n-0.000000 0.235302 0.743914 O\n-0.000000 0.764698 0.743914 O\n0.735302 0.500000 0.743914 O\n0.264698 0.500000 0.743914 O\n",
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{
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"created_at": "2022-09-04T14:37:15.484258Z",
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"structure_string": "Bi8 O12\n1.0\n7.871271 0.000000 0.000000\n0.000000 7.871271 0.000000\n0.000000 -0.000000 5.617330\nBi O\n8 12\ndirect\n0.757687 0.478612 0.767936 Bi\n0.242312 0.521388 0.767936 Bi\n0.478612 0.242312 0.232064 Bi\n0.521388 0.757687 0.232064 Bi\n0.978612 0.257687 0.267936 Bi\n0.742312 0.978612 0.732064 Bi\n0.257687 0.021388 0.732064 Bi\n0.021388 0.742312 0.267936 Bi\n0.210892 0.187818 0.035512 O\n0.187818 0.789108 0.964488 O\n0.687818 0.710892 0.535512 O\n0.312182 0.289108 0.535512 O\n0.289108 0.687818 0.464488 O\n0.500000 0.000000 0.408096 O\n0.000000 0.500000 0.091904 O\n0.500000 0.000000 0.908096 O\n0.789108 0.812182 0.035512 O\n0.000000 0.500000 0.591904 O\n0.710892 0.312182 0.464488 O\n0.812182 0.210892 0.964488 O\n",
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"structure_string": "Y4 Be4 Fe2 Si4 O20\n1.0\n0.000000 4.696276 -0.062320\n7.447212 0.000000 0.000000\n0.000000 0.036441 -9.950011\nY Be Fe Si O\n4 4 2 4 20\ndirect\n-0.003224 0.611212 0.174365 Y\n0.003224 0.111212 0.325635 Y\n0.003223 0.388787 0.825635 Y\n-0.003224 0.888787 0.674365 Y\n0.544349 0.914455 0.160279 Be\n0.455652 0.414455 0.339721 Be\n0.455652 0.085545 0.839721 Be\n0.544348 0.585545 0.660279 Be\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.484937 0.720886 0.922233 Si\n0.515063 0.220886 0.577767 Si\n0.515063 0.279114 0.077767 Si\n0.484937 0.779114 0.422233 Si\n0.304546 0.159204 0.702927 O\n0.695455 0.659204 0.797073 O\n0.699970 0.796960 0.039691 O\n0.300031 0.296960 0.460309 O\n0.751595 0.422405 0.025455 O\n0.699970 0.703040 0.539691 O\n0.248405 0.922405 0.474545 O\n0.695455 0.840796 0.297073 O\n0.751595 0.077595 0.525455 O\n0.706610 0.392105 0.634624 O\n0.300031 0.203040 0.960309 O\n0.208450 0.589057 0.666052 O\n0.208450 0.910943 0.166052 O\n0.791551 0.410943 0.333948 O\n0.293391 0.892105 0.865376 O\n0.304546 0.340796 0.202927 O\n0.706610 0.107895 0.134624 O\n0.293391 0.607894 0.365376 O\n0.248405 0.577595 0.974544 O\n0.791551 0.089057 0.833948 O\n",
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"created_at": "2022-09-04T14:38:46.531452Z",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.994176036845289,
"density_atomic": 0.08047122690751302,
"volume": 347.95045479026794,
"volume_molar": 7.483595058046465,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5492509630541877,
"spacegroup": 66
}
]
}