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{
"id": "mp-1195594",
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{
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{
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{
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"id": "mp-680178",
"created_at": "2022-09-04T14:39:28.020320Z",
"structure_string": "In80 Br112\n1.0\n13.431636 0.000000 0.000000\n0.000000 13.431636 0.000000\n0.000000 0.000000 38.233156\nIn Br\n80 112\ndirect\n0.995308 0.038926 0.669086 In\n0.832127 0.283665 0.442680 In\n0.256482 0.256482 0.000000 In\n0.970052 0.578668 0.193517 In\n0.495308 0.461074 0.080914 In\n0.532682 0.827479 0.690864 In\n0.739902 0.993784 0.248302 In\n0.827479 0.532682 0.309136 In\n0.290337 0.995161 0.917543 In\n0.917770 0.718431 0.306882 In\n0.032682 0.672521 0.059136 In\n0.260098 0.006216 0.748302 In\n0.454607 0.236830 0.825248 In\n0.672521 0.032682 0.940864 In\n0.236830 0.454607 0.174752 In\n0.736830 0.045393 0.575248 In\n0.332127 0.216335 0.307320 In\n0.045393 0.736830 0.424752 In\n0.764662 0.799351 0.075051 In\n0.029948 0.421332 0.693517 In\n0.709663 0.004839 0.417543 In\n0.506216 0.239902 0.498302 In\n0.760098 0.493784 0.001698 In\n0.995161 0.290337 0.082457 In\n0.082230 0.281569 0.806882 In\n0.783665 0.667873 0.192680 In\n0.967318 0.327479 0.559136 In\n0.578668 0.970052 0.806483 In\n0.667873 0.783665 0.807320 In\n0.421332 0.029948 0.306483 In\n0.961074 0.004692 0.830914 In\n0.493784 0.760098 0.998302 In\n0.235338 0.200649 0.575051 In\n0.283665 0.832127 0.557320 In\n0.172521 0.467318 0.809136 In\n0.954607 0.263170 0.924752 In\n0.993784 0.739902 0.751698 In\n0.461074 0.495308 0.919086 In\n0.529948 0.078668 0.056483 In\n0.504839 0.790337 0.167543 In\n0.243518 0.756482 0.250000 In\n0.467318 0.172521 0.190864 In\n0.990850 0.990850 0.000000 In\n0.239902 0.506216 0.501698 In\n0.538926 0.504692 0.419086 In\n0.078668 0.529948 0.943517 In\n0.763170 0.545393 0.674752 In\n0.756482 0.243518 0.750000 In\n0.495161 0.209663 0.667543 In\n0.004839 0.709663 0.582457 In\n0.509150 0.490850 0.250000 In\n0.216335 0.332127 0.692680 In\n0.004692 0.961074 0.169086 In\n0.009150 0.009150 0.500000 In\n0.200649 0.235338 0.424949 In\n0.790337 0.504839 0.832457 In\n0.490850 0.509150 0.750000 In\n0.264662 0.700649 0.674949 In\n0.263170 0.954607 0.075248 In\n0.209663 0.495161 0.332457 In\n0.582230 0.218431 0.943118 In\n0.718431 0.917770 0.693118 In\n0.299351 0.735338 0.825051 In\n0.921332 0.470052 0.443517 In\n0.781569 0.417770 0.556882 In\n0.799351 0.764662 0.924949 In\n0.167873 0.716335 0.942680 In\n0.218431 0.582230 0.056882 In\n0.545393 0.763170 0.325248 In\n0.700649 0.264662 0.325051 In\n0.281569 0.082230 0.193118 In\n0.735338 0.299351 0.174949 In\n0.743518 0.743518 0.500000 In\n0.006216 0.260098 0.251698 In\n0.470052 0.921332 0.556483 In\n0.038926 0.995308 0.330914 In\n0.327479 0.967318 0.440864 In\n0.504692 0.538926 0.580914 In\n0.417770 0.781569 0.443118 In\n0.716335 0.167873 0.057320 In\n0.352873 0.423554 0.656108 Br\n0.453672 0.926005 0.248551 Br\n0.094625 0.724972 0.337187 Br\n0.426005 0.046328 0.998551 Br\n0.873185 0.878374 0.450209 Br\n0.622552 0.627988 0.049796 Br\n0.427082 0.793025 0.748364 Br\n0.610760 0.086785 0.156660 Br\n0.024088 0.604498 0.668999 Br\n0.855240 0.827457 0.656191 Br\n0.856438 0.027927 0.916749 Br\n0.222947 0.154612 0.662830 Br\n0.889240 0.586785 0.093340 Br\n0.544122 0.326273 0.998982 Br\n0.046328 0.426005 0.001449 Br\n0.672543 0.355240 0.906191 Br\n0.208066 0.825913 0.997936 Br\n0.621626 0.373185 0.700209 Br\n0.173727 0.044122 0.248982 Br\n0.355240 0.672543 0.093809 Br\n0.413215 0.110760 0.406660 Br\n0.546328 0.073995 0.748551 Br\n0.673727 0.455878 0.501018 Br\n0.643562 0.527927 0.333251 Br\n0.604498 0.024088 0.331001 Br\n0.654612 0.277053 0.412830 Br\n0.576446 0.647127 0.843892 Br\n0.972073 0.143562 0.583251 Br\n0.076446 0.852873 0.906108 Br\n0.887856 0.334090 0.658950 Br\n0.895502 0.524088 0.918999 Br\n0.826273 0.955878 0.748982 Br\n0.373185 0.621626 0.299791 Br\n0.275028 0.905375 0.162813 Br\n0.927082 0.706975 0.001636 Br\n0.594625 0.775028 0.412813 Br\n0.387856 0.165910 0.091050 Br\n0.206975 0.572918 0.751636 Br\n0.722947 0.345388 0.087169 Br\n0.378374 0.626815 0.200209 Br\n0.144760 0.172543 0.156191 Br\n0.293025 0.072918 0.498364 Br\n0.112144 0.665910 0.158950 Br\n0.527927 0.643562 0.666749 Br\n0.389240 0.913215 0.656660 Br\n0.345388 0.722947 0.912830 Br\n0.327457 0.644760 0.406191 Br\n0.724972 0.094625 0.662813 Br\n0.104498 0.475912 0.418999 Br\n0.027927 0.856438 0.083251 Br\n0.325913 0.291934 0.747936 Br\n0.524088 0.895502 0.081001 Br\n0.791934 0.174087 0.497936 Br\n0.372012 0.377448 0.450204 Br\n0.852873 0.076446 0.093892 Br\n0.154612 0.222947 0.337170 Br\n0.644760 0.327457 0.593809 Br\n0.674087 0.708066 0.247936 Br\n0.127988 0.877448 0.799796 Br\n0.834090 0.612144 0.408950 Br\n0.647127 0.576446 0.156108 Br\n0.044122 0.173727 0.751018 Br\n0.224972 0.405375 0.087187 Br\n0.953672 0.573995 0.501449 Br\n0.073995 0.546328 0.251449 Br\n0.872012 0.122552 0.299796 Br\n0.174087 0.791934 0.502064 Br\n0.126815 0.121626 0.950209 Br\n0.825913 0.208066 0.002064 Br\n0.455878 0.673727 0.498982 Br\n0.926005 0.453672 0.751449 Br\n0.627988 0.622552 0.950204 Br\n0.827457 0.855240 0.343809 Br\n0.665910 0.112144 0.841050 Br\n0.706975 0.927082 0.998364 Br\n0.975912 0.395502 0.168999 Br\n0.845388 0.777053 0.837170 Br\n0.122552 0.872012 0.700204 Br\n0.913215 0.389240 0.343340 Br\n0.472073 0.356438 0.166749 Br\n0.356438 0.472073 0.833251 Br\n0.291934 0.325913 0.252064 Br\n0.377448 0.372012 0.549796 Br\n0.877448 0.127988 0.200204 Br\n0.147127 0.923554 0.593892 Br\n0.143562 0.972073 0.416749 Br\n0.072918 0.293025 0.501636 Br\n0.626815 0.378374 0.799791 Br\n0.572918 0.206975 0.248364 Br\n0.405375 0.224972 0.912813 Br\n0.955878 0.826273 0.251018 Br\n0.905375 0.275028 0.837187 Br\n0.775028 0.594625 0.587187 Br\n0.586785 0.889240 0.906660 Br\n0.334090 0.887856 0.341050 Br\n0.923554 0.147127 0.406108 Br\n0.573995 0.953672 0.498551 Br\n0.277053 0.654612 0.587170 Br\n0.121626 0.126815 0.049791 Br\n0.172543 0.144760 0.843809 Br\n0.708066 0.674087 0.752064 Br\n0.878374 0.873185 0.549791 Br\n0.086785 0.610760 0.843340 Br\n0.475912 0.104498 0.581001 Br\n0.612144 0.834090 0.591050 Br\n0.395502 0.975912 0.831001 Br\n0.110760 0.413215 0.593340 Br\n0.793025 0.427082 0.251636 Br\n0.777053 0.845388 0.162830 Br\n0.165910 0.387856 0.908950 Br\n0.423554 0.352873 0.343892 Br\n0.326273 0.544122 0.001018 Br\n",
"nsites": 192,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.365773587512112,
"density_atomic": 0.02783577082351664,
"volume": 6897.599539000071,
"volume_molar": 21.634539234359135,
"formula_full": "In80 Br112",
"formula_reduced": "In5Br7",
"formula_anonymous": "A5B7",
"energy": -603.85881764,
"energy_per_atom": -3.1450980085416664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.05081764,
"band_gap": 2.0043,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.899000Z",
"spacegroup": 92
}
]
}