Position co-ordinates and vibrational frequencies of hematite

D1. Optimized position co-ordinates of Fe2O3 Fe 0 0 0.353772 Fe 0 0 0.646228 Fe 0 0 0.146228 Fe 0 0 0.853772 Fe 0.666667 0.333333 0.687105 Fe 0.666667 0.333333 0.979561 Fe 0.666667 0.333333 0.479561 Fe 0.666667 0.333333 0.187105 Fe 0.333333 0.666667 0.020439 Fe 0.333333 0.666667 0.312895 Fe 0.333333 0.666667 0.812895 Fe 0.333333 0.666667 0.520439 O 0.304508 0 0.25 O 0.695492 0 0.75 O -2E-16 0.304508 0.25 O 2E-16 0.695492 0.75 O 0.695492 0.695492 0.25 O 0.304508 0.304508 0.75 O 0.971175 0.333333 0.583333 O 0.362158 0.333333 0.083333 O 0.666667 0.637842 0.583333 O 0.666667 0.028825 0.083333 O 0.362158 0.028825 0.583333 O 0.971175 0.637842 0.083333 O 0.637842 0.666667 0.916667 O 0.028825 0.666667 0.416667 O 0.333333 0.971175 0.916667 O 0.333333 0.362158 0.416667 O 0.028825 0.362158 0.916667 O 0.637842 0.971175 0.416667 D2. Gamma-point phonon vibrational frequency (in THz) of Fe2O3 with 54Fe 18.94963 11.9118 8.785107 4.976733 18.94963 11.75395 8.785107 4.976733 18.88743 11.75395 8.785107 4.976733 18.88743 11.75395 8.785107 4.976658 18.86998 11.75395 8.498437 4.976658 16.73624 11.5265 8.498437 4.965504 16.4257 11.5265 8.132449 4.965504 16.4257 11.4599 8.132449 4.951535 16.20127 11.2064 8.132449 2.756525 16.20127 11.2064 8.132449 2.756525 15.90627 11.2064 8.030458 2.756525 15.90627 11.2064 8.030458 2.756525 15.90627 11.17155 7.904228 15.90627 11.17155 7.904228 15.03794 10.66844 7.904228 15.03794 10.66844 7.904228 14.70216 10.27276 7.654881 14.70216 9.447885 6.785507 14.70216 9.447885 6.785507 14.70216 9.447885 6.624261 14.22516 9.447885 6.612276 14.22516 8.881463 6.612276 14.11366 8.881463 6.148013 13.61719 8.872957 6.148013 11.9118 8.872957 4.976733 D3. Gamma-point phonon vibrational frequency (in THz) of Fe2O3 with 57Fe 18.92345 11.88186 8.693901 4.863411 18.92345 11.73414 8.693901 4.85763 18.87108 11.73414 8.691403 4.85763 18.81711 11.73414 8.691403 4.85763 18.81711 11.73414 8.44892 4.85763 16.7385 11.46975 8.44892 4.846601 16.43136 11.44673 8.037194 4.846601 16.43136 11.44673 8.037194 4.820013 16.2011 11.16018 8.037194 2.698535 16.2011 11.16018 8.037194 2.698535 15.90871 11.16018 8.021366 2.698535 15.90871 11.16018 8.021366 2.698535 15.90871 11.13055 7.751026 15.90871 11.13055 7.751026 15.03056 10.63011 7.751026 15.03056 10.63011 7.751026 14.69717 9.998558 7.599126 14.69717 9.31046 6.6075 14.69717 9.31046 6.6075 14.69717 9.31046 6.448638 14.22004 9.31046 6.443838 14.22004 8.69875 6.443838 14.11122 8.69875 5.994637 13.60645 8.693901 5.994637 11.88186 8.693901 4.863411