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{
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"structure_string": "Fe3 P2 H16 O16\n1.0\n-4.938370 6.392389 3.545134\n4.915106 -6.392389 1.239739\n4.938370 6.392389 -3.545134\nFe P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.402552 -0.000000 0.402552 Fe\n0.597448 -0.000000 0.597448 Fe\n0.939260 0.246798 0.307539 P\n0.060741 0.753202 0.692462 P\n0.461172 0.211566 0.190488 H\n0.978922 0.788434 0.249607 H\n0.021078 0.211567 0.750394 H\n0.654515 0.227364 0.175570 H\n0.948205 0.772635 0.427151 H\n0.345485 0.772636 0.824430 H\n0.051795 0.227365 0.572850 H\n0.538828 0.788435 0.809512 H\n0.407164 0.622127 0.040820 H\n0.581307 0.622127 0.214963 H\n0.592836 0.377874 0.959180 H\n0.616702 0.561506 0.672795 H\n0.111290 0.438495 0.055197 H\n0.383298 0.438495 0.327205 H\n0.888711 0.561506 0.944804 H\n0.418693 0.377874 0.785038 H\n0.545214 0.919255 0.823131 O\n0.903876 0.080746 0.625960 O\n0.180341 0.405720 0.981437 O\n0.575718 0.594281 0.774621 O\n0.819659 0.594280 0.018563 O\n0.424282 0.405719 0.225379 O\n0.223145 0.462707 0.441467 O\n0.305047 0.920532 0.615485 O\n0.776855 0.537294 0.558534 O\n0.021240 0.462707 0.239561 O\n0.694953 0.079469 0.384515 O\n0.213931 0.061877 0.847947 O\n0.786070 0.938124 0.152054 O\n0.096124 0.919255 0.374041 O\n0.978761 0.537294 0.760439 O\n0.454786 0.080746 0.176870 O\n",
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"created_at": "2022-09-04T14:36:07.970695Z",
"updated_at": "2022-09-04T14:36:07.970724Z",
"structure_string": "Ba3 Cd2 As4\n1.0\n-0.000000 4.639002 0.000000\n0.034570 0.000000 7.362847\n7.955988 -2.319500 -3.232837\nBa Cd As\n3 2 4\ndirect\n0.857403 0.419229 0.714807 Ba\n0.142596 0.580771 0.285193 Ba\n0.000000 0.000000 0.000000 Ba\n0.668079 0.972454 0.336158 Cd\n0.331921 0.027546 0.663843 Cd\n0.792459 0.805216 0.584919 As\n0.207540 0.194784 0.415081 As\n0.503839 0.674929 0.007679 As\n0.496161 0.325071 0.992321 As\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"As"
],
"chemical_system": "As-Ba-Cd",
"density": 5.711625591539656,
"density_atomic": 0.03305599824546974,
"volume": 272.2652613049867,
"volume_molar": 18.21799697374235,
"formula_full": "Ba3 Cd2 As4",
"formula_reduced": "Ba3(CdAs2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 0.5261394933333333,
"spacegroup": 12
}
]
}