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{
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"structure_string": "Ba4 Ga2 Ge2 N2\n1.0\n0.000000 7.286317 0.004337\n4.224644 0.000000 0.000000\n0.000000 -3.032424 -8.872536\nBa Ga Ge N\n4 2 2 2\ndirect\n0.809661 0.749999 0.617906 Ba\n0.794539 0.749999 0.037725 Ba\n0.190340 0.250000 0.382094 Ba\n0.205462 0.250000 0.962276 Ba\n0.538146 0.250000 0.753935 Ga\n0.461855 0.749999 0.246065 Ga\n0.663818 0.250000 0.298639 Ge\n0.336182 0.749999 0.701362 Ge\n0.815195 0.250000 0.828312 N\n0.184806 0.749999 0.171688 N\n",
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"created_at": "2022-09-04T14:38:49.791086Z",
"updated_at": "2022-09-04T14:38:49.791107Z",
"structure_string": "Ba4 Fe2 Mo2 O12\n1.0\n5.634279 0.000270 0.000716\n-0.000380 7.969235 0.000203\n-0.000728 -0.000139 5.634286\nBa Fe Mo O\n4 2 2 12\ndirect\n-0.000007 0.250001 0.500012 Ba\n0.500007 0.750001 -0.000011 Ba\n0.499996 0.249999 0.000011 Ba\n0.000004 0.750000 0.499988 Ba\n0.500001 0.500000 0.500000 Fe\n-0.000001 -0.000000 -0.000000 Fe\n-0.000003 0.500001 -0.000000 Mo\n0.500007 -0.000000 0.500002 Mo\n0.752666 0.499990 0.752641 O\n0.252657 0.999992 0.252646 O\n0.247360 0.499982 0.752666 O\n0.747352 -0.000016 0.252659 O\n0.247334 0.500011 0.247360 O\n0.000013 0.747320 -0.000037 O\n0.499995 0.752681 0.500018 O\n-0.000011 0.252680 0.000036 O\n0.252647 0.000016 0.747343 O\n0.500004 0.247320 0.499982 O\n0.747342 0.000008 0.747353 O\n0.752640 0.500018 0.247335 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Mo",
"O"
],
"chemical_system": "Ba-Fe-Mo-O",
"density": 6.8583210438668685,
"density_atomic": 0.07905623301504726,
"volume": 252.98447999910744,
"volume_molar": 7.617540743250148,
"formula_full": "Ba4 Fe2 Mo2 O12",
"formula_reduced": "Ba2FeMoO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.555545434,
"spacegroup": 225
}
]
}