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{
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"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
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"structure_string": "Ba1 Sm1 Co2 O6\n1.0\n3.872332 0.000000 0.000000\n0.000000 3.872332 0.000000\n0.000000 0.000000 7.609020\nBa Sm Co O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Sm\n0.000000 0.000000 0.248202 Co\n0.000000 0.000000 0.751798 Co\n-0.000000 0.500000 0.222681 O\n-0.000000 0.500000 0.777319 O\n0.500000 0.000000 0.222681 O\n0.500000 0.000000 0.777319 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Ba1 Si6 N8 O1\n1.0\n4.553892 -0.000000 1.744923\n1.871893 6.278793 1.929564\n-0.005854 0.012309 6.830101\nBa Si N O\n1 6 8 1\ndirect\n0.495713 0.500000 0.499999 Ba\n0.180036 0.644561 0.037605 Si\n0.686059 0.838905 0.838904 Si\n0.180037 0.037606 0.644561 Si\n0.363869 0.161095 0.161095 Si\n0.862204 0.962394 0.355438 Si\n0.862204 0.355439 0.962394 Si\n0.051388 0.726099 0.273900 N\n0.904317 0.953294 0.602890 N\n0.051388 0.273901 0.726099 N\n0.987888 0.187187 0.187187 N\n0.904317 0.602891 0.953293 N\n0.362262 0.812812 0.812812 N\n0.460502 0.397109 0.046706 N\n0.460502 0.046706 0.397109 N\n0.610815 0.000000 -0.000000 O\n",
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"chemical_system": "Ba-N-O-Si",
"density": 3.689387006130044,
"density_atomic": 0.08192990576647487,
"volume": 195.28888566776658,
"volume_molar": 7.350357239717731,
"formula_full": "Ba1 Si6 N8 O1",
"formula_reduced": "BaSi6N8O",
"formula_anonymous": "ABC6D8",
"energy_above_hull": 4.760304816874999,
"spacegroup": 44
}
]
}