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"structure_string": "Fe4 C18 O18\n1.0\n6.218102 0.000000 -0.000000\n-3.109051 5.385034 0.000000\n-0.000000 -0.000000 15.942303\nFe C O\n4 18 18\ndirect\n0.666667 0.333333 0.828862 Fe\n0.333333 0.666667 0.328862 Fe\n0.333333 0.666667 0.171137 Fe\n0.666667 0.333333 0.671137 Fe\n0.417153 0.331495 0.750000 C\n0.085658 0.417153 0.250000 C\n0.419693 0.080468 0.612371 C\n0.339225 0.419693 0.112371 C\n0.919531 0.339225 0.887628 C\n0.914342 0.582846 0.750000 C\n0.580306 0.919531 0.112371 C\n0.580306 0.919531 0.387629 C\n0.419693 0.080468 0.887628 C\n0.582846 0.668504 0.250000 C\n0.668504 0.085658 0.750000 C\n0.660774 0.580306 0.612371 C\n0.339225 0.419693 0.387629 C\n0.660774 0.580306 0.887628 C\n0.080468 0.660774 0.112371 C\n0.080468 0.660774 0.387629 C\n0.331495 0.914341 0.250000 C\n0.919531 0.339225 0.612371 C\n0.076643 0.345624 0.928040 O\n0.345624 0.268981 0.428040 O\n0.731019 0.076643 0.071960 O\n0.923356 0.654375 0.428040 O\n0.654375 0.731018 0.571960 O\n0.268981 0.923356 0.928040 O\n0.668659 0.896452 0.750000 O\n0.268981 0.923356 0.571960 O\n0.896452 0.227793 0.250000 O\n0.654375 0.731018 0.928040 O\n0.923356 0.654375 0.071960 O\n0.103547 0.772206 0.750000 O\n0.076643 0.345624 0.571960 O\n0.227793 0.331340 0.750000 O\n0.345624 0.268981 0.071960 O\n0.331340 0.103547 0.250000 O\n0.731019 0.076643 0.428040 O\n0.772207 0.668659 0.250000 O\n",
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"structure_string": "K4 Mn2 P4 S12\n1.0\n6.186849 -0.040605 0.000000\n-1.527301 7.119927 0.000000\n0.000000 0.000000 12.142968\nK Mn P S\n4 2 4 12\ndirect\n0.778698 0.466923 0.688834 K\n0.721303 0.033078 0.188834 K\n0.221303 0.533078 0.311166 K\n0.278698 0.966923 0.811166 K\n0.500000 0.500001 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.484963 0.138683 0.463999 P\n0.015037 0.361318 0.963999 P\n0.515038 0.861318 0.536002 P\n0.984963 0.638684 0.036001 P\n0.784049 0.572353 0.170038 S\n0.715952 0.927649 0.670038 S\n0.179483 0.242047 0.079987 S\n0.320518 0.257953 0.579987 S\n0.820518 0.757954 0.920014 S\n0.806835 0.265304 0.436370 S\n0.306835 0.765304 0.063630 S\n0.193166 0.734697 0.563630 S\n0.693166 0.234697 0.936370 S\n0.284049 0.072352 0.329962 S\n0.679483 0.742048 0.420014 S\n0.215951 0.427648 0.829962 S\n",
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"structure_string": "Na12 Fe2 Se8\n1.0\n9.284241 0.000000 -0.000000\n-4.642121 8.040389 0.000000\n0.000000 0.000000 7.159764\nNa Fe Se\n12 2 8\ndirect\n0.147211 0.852789 0.541681 Na\n0.470833 0.529168 0.869715 Na\n0.529167 0.058334 0.369716 Na\n0.470833 0.941666 0.869715 Na\n0.058334 0.529168 0.869715 Na\n0.529167 0.470833 0.369716 Na\n0.941666 0.470833 0.369716 Na\n0.705578 0.852789 0.541681 Na\n0.147211 0.294422 0.541681 Na\n0.852789 0.705578 0.041682 Na\n0.294422 0.147211 0.041682 Na\n0.852789 0.147211 0.041682 Na\n0.333333 0.666667 0.252934 Fe\n0.666667 0.333333 0.752933 Fe\n0.625348 0.812674 0.144190 Se\n0.333333 0.666667 0.598503 Se\n0.666667 0.333333 0.098503 Se\n0.187326 0.812674 0.144190 Se\n0.374652 0.187326 0.644190 Se\n0.812674 0.625348 0.644190 Se\n0.187326 0.374652 0.144190 Se\n0.812674 0.187326 0.644190 Se\n",
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"elements": [
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],
"chemical_system": "Fe-Na-Se",
"density": 3.16669666344058,
"density_atomic": 0.04116238282220609,
"volume": 534.4685727992293,
"volume_molar": 14.630204441787571,
"formula_full": "Na12 Fe2 Se8",
"formula_reduced": "Na6FeSe4",
"formula_anonymous": "AB4C6",
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"spacegroup": 186
},
{
"id": "jvasp-41399",
"created_at": "2022-09-04T14:37:28.119556Z",
"updated_at": "2022-09-04T14:37:28.119582Z",
"structure_string": "Ba8 Bi4 H2 O1\n1.0\n-5.277575 -0.000000 -0.000000\n-0.000000 -5.277575 -0.000000\n2.638789 2.638789 19.191023\nBa Bi H O\n8 4 2 1\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.083745 0.083745 0.167490 Ba\n0.659727 0.659727 0.319455 Ba\n0.750001 0.250000 0.500000 Ba\n0.250000 0.750001 0.500000 Ba\n0.340273 0.340273 0.680544 Ba\n0.916256 0.916256 0.832511 Ba\n0.567296 0.567296 0.134591 Bi\n0.179044 0.179044 0.358088 Bi\n0.820955 0.820955 0.641911 Bi\n0.432704 0.432704 0.865408 Bi\n0.729283 0.729283 0.458565 H\n0.270717 0.270717 0.541434 H\n0.000000 0.000000 0.000000 O\n",
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]
}