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"structure_string": "K2 Ba1 Co1 N6 O12\n1.0\n6.421903 -0.000000 3.707688\n2.140635 6.054629 3.707688\n-0.000000 -0.000000 7.415375\nK Ba Co N O\n2 1 1 6 12\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Co\n0.185259 0.814740 0.185261 N\n0.814739 0.185260 0.814741 N\n0.814739 0.185260 0.185261 N\n0.814739 0.814740 0.185261 N\n0.185259 0.814740 0.814741 N\n0.185260 0.185260 0.814741 N\n0.350902 0.143132 0.649099 O\n0.143131 0.856868 0.649099 O\n0.350901 0.649098 0.856869 O\n0.649097 0.856868 0.350903 O\n0.856867 0.649098 0.143133 O\n0.856867 0.350902 0.649099 O\n0.350901 0.856868 0.143133 O\n0.649097 0.350902 0.143132 O\n0.856868 0.143132 0.350903 O\n0.143132 0.350902 0.856869 O\n0.649098 0.143132 0.856869 O\n0.143131 0.649098 0.350903 O\n",
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"created_at": "2022-09-04T14:37:53.330498Z",
"updated_at": "2022-09-04T14:37:53.330523Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.348297 0.000000 -0.000000\n-1.674149 2.899742 -0.001484\n-0.000000 -0.017950 34.796881\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333772 0.667547 0.717575 Te\n0.333223 0.666447 0.607786 Te\n0.333252 0.666506 0.097693 Mo\n0.333412 0.666825 0.462465 Mo\n0.666568 0.333136 0.280052 W\n0.666750 0.333497 0.662733 W\n0.666271 0.332540 0.049858 Se\n0.666388 0.332772 0.414576 Se\n0.666763 0.333524 0.145579 Se\n0.666996 0.333991 0.510346 Se\n0.333539 0.667077 0.323850 S\n0.333068 0.666137 0.236236 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.872125523869097,
"density_atomic": 0.035518753000944876,
"volume": 337.84969871213593,
"volume_molar": 16.954820344733946,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.530150066666667,
"spacegroup": 156
}
]
}