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{
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{
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"structure_string": "Al16 Fe16 N32\n1.0\n5.111992 0.000000 0.000000\n0.000000 10.598975 0.000000\n0.000000 0.000000 12.805554\nAl Fe N\n16 16 32\ndirect\n0.621719 0.041306 0.184203 Al\n0.121719 0.458694 0.815797 Al\n0.378281 0.541306 0.315797 Al\n0.878281 0.958694 0.684203 Al\n0.378281 0.958694 0.815797 Al\n0.878281 0.541306 0.184203 Al\n0.621719 0.458694 0.684203 Al\n0.121719 0.041306 0.315797 Al\n0.805025 0.293405 0.064052 Al\n0.305025 0.206595 0.935948 Al\n0.194975 0.793405 0.435948 Al\n0.694975 0.706595 0.564052 Al\n0.194975 0.706595 0.935948 Al\n0.694975 0.793405 0.064052 Al\n0.805025 0.206595 0.564052 Al\n0.305025 0.293405 0.435948 Al\n0.654532 0.952525 0.440205 Fe\n0.154532 0.547475 0.559795 Fe\n0.345468 0.452525 0.059795 Fe\n0.845468 0.047475 0.940205 Fe\n0.345468 0.047475 0.559795 Fe\n0.845468 0.452525 0.440205 Fe\n0.654532 0.547475 0.940205 Fe\n0.154532 0.952525 0.059795 Fe\n0.789861 0.294131 0.304584 Fe\n0.289861 0.205869 0.695416 Fe\n0.210139 0.794131 0.195416 Fe\n0.710139 0.705869 0.804584 Fe\n0.210139 0.705869 0.695416 Fe\n0.710139 0.794131 0.304584 Fe\n0.789861 0.205869 0.804584 Fe\n0.289861 0.294131 0.195416 Fe\n0.720162 0.475336 0.305641 N\n0.220162 0.024664 0.694359 N\n0.279838 0.975336 0.194359 N\n0.779838 0.524664 0.805641 N\n0.279838 0.524664 0.694359 N\n0.779838 0.975336 0.305641 N\n0.720162 0.024664 0.805641 N\n0.220162 0.475336 0.194359 N\n0.675435 0.291184 0.445606 N\n0.175435 0.208816 0.554394 N\n0.324565 0.791184 0.054394 N\n0.824565 0.708816 0.945606 N\n0.324565 0.708816 0.554394 N\n0.824565 0.791184 0.445606 N\n0.675435 0.208816 0.945606 N\n0.175435 0.291184 0.054394 N\n0.709714 0.467670 0.067655 N\n0.209714 0.032330 0.932345 N\n0.290286 0.967670 0.432345 N\n0.790286 0.532330 0.567655 N\n0.290286 0.532330 0.932345 N\n0.790286 0.967670 0.067655 N\n0.709714 0.032330 0.567655 N\n0.209714 0.467670 0.432345 N\n0.643149 0.217697 0.181793 N\n0.143149 0.282303 0.818207 N\n0.356851 0.717697 0.318207 N\n0.856851 0.782303 0.681793 N\n0.356851 0.782303 0.818207 N\n0.856851 0.717697 0.181793 N\n0.643149 0.282303 0.681793 N\n0.143149 0.217697 0.318207 N\n",
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{
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{
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{
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{
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"id": "mp-1202918",
"created_at": "2022-09-04T14:43:11.274202Z",
"structure_string": "Al16 Br48 N16\n1.0\n12.081360 0.000000 0.000000\n0.000000 12.809219 0.000000\n0.000000 0.000000 19.269713\nAl Br N\n16 48 16\ndirect\n0.697644 0.462384 0.290925 Al\n0.197644 0.037616 0.709075 Al\n0.302356 0.962384 0.209075 Al\n0.802356 0.537616 0.790925 Al\n0.302356 0.537616 0.709075 Al\n0.802356 0.962384 0.290925 Al\n0.697644 0.037616 0.790925 Al\n0.197644 0.462384 0.209075 Al\n0.715784 0.244654 0.034634 Al\n0.215784 0.255346 0.965366 Al\n0.284216 0.744654 0.465366 Al\n0.784216 0.755346 0.534634 Al\n0.284216 0.755346 0.965366 Al\n0.784216 0.744654 0.034634 Al\n0.715784 0.255346 0.534634 Al\n0.215784 0.244654 0.465366 Al\n0.639502 0.294012 0.275297 Br\n0.139502 0.205988 0.724703 Br\n0.360498 0.794012 0.224703 Br\n0.860498 0.705988 0.775297 Br\n0.360498 0.705988 0.724703 Br\n0.860498 0.794012 0.275297 Br\n0.639502 0.205988 0.775297 Br\n0.139502 0.294012 0.224703 Br\n0.858324 0.487857 0.349410 Br\n0.358324 0.012143 0.650590 Br\n0.141676 0.987857 0.150590 Br\n0.641676 0.512143 0.849410 Br\n0.141676 0.512143 0.650590 Br\n0.641676 0.987857 0.349410 Br\n0.858324 0.012143 0.849410 Br\n0.358324 0.487857 0.150590 Br\n0.934406 0.089096 0.303511 Br\n0.434406 0.410904 0.696489 Br\n0.065594 0.589096 0.196489 Br\n0.565594 0.910904 0.803511 Br\n0.065594 0.910904 0.696489 Br\n0.565594 0.589096 0.303511 Br\n0.934406 0.410904 0.803511 Br\n0.434406 0.089096 0.196489 Br\n0.865017 0.238487 0.106009 Br\n0.365017 0.261513 0.893991 Br\n0.134983 0.738487 0.393991 Br\n0.634983 0.761513 0.606009 Br\n0.134983 0.761513 0.893991 Br\n0.634983 0.738487 0.106009 Br\n0.865017 0.261513 0.606009 Br\n0.365017 0.238487 0.393991 Br\n0.602899 0.387742 0.042163 Br\n0.102899 0.112258 0.957837 Br\n0.397101 0.887742 0.457837 Br\n0.897101 0.612258 0.542163 Br\n0.397101 0.612258 0.957837 Br\n0.897101 0.887742 0.042163 Br\n0.602899 0.112258 0.542163 Br\n0.102899 0.387742 0.457837 Br\n0.631383 0.089173 0.008759 Br\n0.131383 0.410827 0.991241 Br\n0.368617 0.589173 0.491241 Br\n0.868617 0.910827 0.508759 Br\n0.368617 0.910827 0.991241 Br\n0.868617 0.589173 0.008759 Br\n0.631383 0.410827 0.508759 Br\n0.131383 0.089173 0.491241 Br\n0.756199 0.496693 0.195483 N\n0.256199 0.003307 0.804517 N\n0.243801 0.996693 0.304517 N\n0.743801 0.503307 0.695483 N\n0.243801 0.503307 0.804517 N\n0.743801 0.996693 0.195483 N\n0.756199 0.003307 0.695483 N\n0.256199 0.496693 0.304517 N\n0.799668 0.222372 0.446429 N\n0.299668 0.277628 0.553571 N\n0.200332 0.722372 0.053571 N\n0.700332 0.777628 0.946429 N\n0.200332 0.777628 0.553571 N\n0.700332 0.722372 0.446429 N\n0.799668 0.277628 0.946429 N\n0.299668 0.222372 0.053571 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Al",
"Br",
"N"
],
"chemical_system": "Al-Br-N",
"density": 2.5009104372714486,
"density_atomic": 0.026827256652368434,
"volume": 2982.0417732849783,
"volume_molar": 22.447844138652684,
"formula_full": "Al16 Br48 N16",
"formula_reduced": "AlBr3N",
"formula_anonymous": "ABC3",
"energy": -265.14511957,
"energy_per_atom": -3.3143139946250004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.36911957,
"band_gap": 0.3441999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.223000Z",
"spacegroup": 61
}
]
}