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{
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"structure_string": "Fe4 P4 H20 C4 O32\n1.0\n7.531411 0.000000 -1.790975\n0.000000 10.620906 0.000000\n0.004825 0.000000 10.080790\nFe P H C O\n4 4 20 4 32\ndirect\n0.382966 0.873646 0.126464 Fe\n0.617034 0.373646 0.373536 Fe\n0.382966 0.626354 0.626464 Fe\n0.617034 0.126354 0.873536 Fe\n0.502200 0.810535 0.850009 P\n0.497800 0.189465 0.149991 P\n0.502200 0.689465 0.350009 P\n0.497800 0.310535 0.649991 P\n0.953605 0.313434 0.343364 H\n0.536996 0.090802 0.356224 H\n0.046395 0.813434 0.156636 H\n0.327251 0.113375 0.638346 H\n0.814177 0.070373 0.119674 H\n0.327251 0.386625 0.138346 H\n0.161374 0.481293 0.905035 H\n0.463004 0.909198 0.643776 H\n0.185823 0.570373 0.380326 H\n0.161374 0.018707 0.405035 H\n0.463004 0.590802 0.143776 H\n0.838626 0.518707 0.094965 H\n0.185823 0.929627 0.880326 H\n0.672749 0.886625 0.361654 H\n0.953605 0.186566 0.843364 H\n0.536996 0.409198 0.856224 H\n0.672749 0.613375 0.861654 H\n0.814177 0.429627 0.619674 H\n0.046395 0.686566 0.656636 H\n0.838626 0.981293 0.594965 H\n0.003775 0.028956 0.940168 C\n0.996225 0.971044 0.059832 C\n0.003775 0.471044 0.440168 C\n0.996225 0.528956 0.559832 C\n0.787739 0.654726 0.908487 O\n0.901736 0.135497 0.905516 O\n0.646684 0.326301 0.565848 O\n0.284705 0.219036 0.073027 O\n0.430112 0.042032 0.129119 O\n0.430112 0.457968 0.629119 O\n0.461087 0.841285 0.315996 O\n0.715295 0.719036 0.426973 O\n0.284705 0.280964 0.573027 O\n0.715295 0.780964 0.926973 O\n0.538913 0.341285 0.184004 O\n0.089463 0.993180 0.846602 O\n0.646684 0.173699 0.065848 O\n0.572851 0.168956 0.319199 O\n0.572851 0.331044 0.819199 O\n0.427149 0.668956 0.180801 O\n0.427149 0.831044 0.680801 O\n0.089463 0.506820 0.346602 O\n0.212261 0.345274 0.091513 O\n0.098264 0.864503 0.094484 O\n0.910537 0.493180 0.653398 O\n0.538913 0.158715 0.684004 O\n0.353316 0.673699 0.434152 O\n0.901736 0.364503 0.405516 O\n0.461087 0.658715 0.815996 O\n0.098264 0.635497 0.594484 O\n0.212261 0.154726 0.591513 O\n0.353316 0.826301 0.934152 O\n0.569888 0.542032 0.370881 O\n0.910537 0.006820 0.153398 O\n0.569888 0.957968 0.870881 O\n0.787739 0.845274 0.408487 O\n",
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{
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"structure_string": "Ba1 Ho1 Co2 O6\n1.0\n3.818911 0.000000 0.000000\n0.000000 3.818911 0.000000\n0.000000 0.000000 7.857278\nBa Ho Co O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.756208 Co\n0.000000 0.000000 0.243792 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.788812 O\n0.000000 0.500000 0.788812 O\n0.500000 0.000000 0.211188 O\n0.000000 0.500000 0.211188 O\n",
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{
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"structure_string": "Nb1 Ag7 S6\n1.0\n7.552121 0.000000 0.000000\n-3.615692 6.654756 0.000000\n-3.561398 -2.267437 6.371204\nNb Ag S\n1 7 6\ndirect\n0.981604 0.486047 0.504500 Nb\n0.881638 0.258947 0.888965 Ag\n0.454223 0.196414 0.086297 Ag\n0.063765 0.714028 0.063848 Ag\n0.634574 0.635670 0.676083 Ag\n0.084541 0.195746 0.305950 Ag\n0.094097 0.973247 0.614551 Ag\n0.426578 0.013686 0.495573 Ag\n0.015746 0.009309 0.978755 S\n0.520079 0.288858 0.776570 S\n0.742382 0.112403 0.369247 S\n0.730457 0.606366 0.384492 S\n0.206743 0.591653 0.860121 S\n0.245570 0.613625 0.387048 S\n",
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{
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"volume": 1175.2963958990956,
"volume_molar": 7.07780033082504,
"formula_full": "Na9 Sr2 Nd9 Ti20 O60",
"formula_reduced": "Na9Sr2Nd9Ti20O60",
"formula_anonymous": "A2B9C9D20E60",
"energy": -857.0537524900001,
"energy_per_atom": -8.5705375249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.83375249,
"band_gap": 2.1522,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0927797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.973000Z",
"spacegroup": 6
}
]
}