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{
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{
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{
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"structure_string": "K4 Cd2 C8 O20\n1.0\n0.000000 7.562261 9.074236\n3.913339 0.000000 9.074236\n3.913339 7.562261 0.000000\nK Cd C O\n4 2 8 20\ndirect\n0.049717 0.590351 0.682836 K\n0.677097 0.682836 0.590351 K\n0.567164 0.572903 0.200283 K\n0.659649 0.200283 0.572903 K\n0.284290 0.215710 0.215710 Cd\n0.034290 0.965710 0.965710 Cd\n0.580313 0.193836 0.190733 C\n0.035118 0.190733 0.193836 C\n0.059267 0.214882 0.669687 C\n0.056164 0.669687 0.214882 C\n0.194799 0.537929 0.984743 C\n0.282529 0.984743 0.537929 C\n0.265257 0.967471 0.055201 C\n0.712071 0.055201 0.967471 C\n0.402194 0.275393 0.320728 O\n0.001684 0.320728 0.275393 O\n0.929272 0.248316 0.847806 O\n0.974607 0.847806 0.248316 O\n0.214564 0.617120 0.850926 O\n0.317391 0.850926 0.617120 O\n0.399074 0.932609 0.035436 O\n0.632880 0.035436 0.932609 O\n0.279819 0.357049 0.949917 O\n0.413215 0.949917 0.357049 O\n0.300083 0.836785 0.970181 O\n0.892951 0.970181 0.836785 O\n0.660997 0.214045 0.222068 O\n0.902890 0.222068 0.214045 O\n0.027932 0.347110 0.589003 O\n0.035955 0.589003 0.347110 O\n0.773818 0.678983 0.160034 O\n0.387165 0.160034 0.678983 O\n0.089966 0.862835 0.476182 O\n0.571017 0.476182 0.862835 O\n",
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{
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"structure_string": "Na4 H32 Se4 N4 O24\n1.0\n6.427197 0.000000 0.000000\n0.000000 8.470907 0.000000\n0.000000 0.000000 13.225220\nNa H Se N O\n4 32 4 4 24\ndirect\n0.595209 0.739148 0.989232 Na\n0.095209 0.760852 0.010768 Na\n0.404791 0.239148 0.510768 Na\n0.904791 0.260852 0.489232 Na\n0.307502 0.777019 0.810862 H\n0.807502 0.722981 0.189138 H\n0.692498 0.277019 0.689138 H\n0.192498 0.222981 0.310862 H\n0.261793 0.601889 0.846245 H\n0.761793 0.898111 0.153755 H\n0.738207 0.101889 0.653755 H\n0.238207 0.398111 0.346245 H\n0.143286 0.528121 0.584895 H\n0.643286 0.971879 0.415105 H\n0.856714 0.028121 0.915105 H\n0.356714 0.471879 0.084895 H\n0.873030 0.903845 0.829734 H\n0.373030 0.596155 0.170266 H\n0.126970 0.403845 0.670266 H\n0.626970 0.096155 0.329734 H\n0.731265 0.743162 0.649632 H\n0.231265 0.756838 0.350368 H\n0.268735 0.243162 0.850368 H\n0.768735 0.256838 0.149632 H\n0.632468 0.577379 0.705608 H\n0.132468 0.922621 0.294392 H\n0.367532 0.077379 0.794392 H\n0.867532 0.422621 0.205608 H\n0.638924 0.591030 0.577326 H\n0.138924 0.908970 0.422674 H\n0.361076 0.091030 0.922674 H\n0.861076 0.408970 0.077326 H\n0.476252 0.709554 0.643561 H\n0.976252 0.790446 0.356439 H\n0.523748 0.209554 0.856439 H\n0.023748 0.290446 0.143561 H\n0.115853 0.904385 0.628749 Se\n0.615853 0.595615 0.371251 Se\n0.884147 0.404385 0.871251 Se\n0.384147 0.095615 0.128749 Se\n0.119470 0.845553 0.355977 N\n0.619470 0.654447 0.644023 N\n0.880530 0.345553 0.144023 N\n0.380530 0.154447 0.855977 N\n0.313740 0.918436 0.711780 O\n0.813740 0.581564 0.288220 O\n0.686260 0.418436 0.788220 O\n0.186260 0.081564 0.211780 O\n0.885719 0.923938 0.689475 O\n0.385719 0.576062 0.310525 O\n0.114281 0.423938 0.810525 O\n0.614281 0.076062 0.189475 O\n0.128505 0.729151 0.572954 O\n0.628505 0.770849 0.427046 O\n0.871495 0.229151 0.927046 O\n0.371495 0.270849 0.072954 O\n0.361886 0.956596 0.039247 O\n0.861886 0.543404 0.960753 O\n0.638114 0.456596 0.460753 O\n0.138114 0.043404 0.539247 O\n0.822642 0.796610 0.131288 O\n0.322642 0.703390 0.868712 O\n0.177358 0.296610 0.368712 O\n0.677358 0.203390 0.631288 O\n0.850368 0.912357 0.903421 O\n0.350368 0.587643 0.096579 O\n0.149632 0.412357 0.596579 O\n0.649632 0.087643 0.403421 O\n",
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{
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"H",
"O",
"F"
],
"chemical_system": "F-H-O-Si",
"density": 1.5576877278123562,
"density_atomic": 0.10650848635716881,
"volume": 469.44616067801843,
"volume_molar": 5.654141717689208,
"formula_full": "Si2 H28 O8 F12",
"formula_reduced": "SiH14(O2F3)2",
"formula_anonymous": "AB4C6D14",
"energy": -248.35530914,
"energy_per_atom": -4.9671061828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.31530914000004,
"band_gap": 6.9743,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.361000Z",
"spacegroup": 14
}
]
}