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Position co-ordinates and vibrational frequencies of hematite

Author: Banerjee
Publisher: Zenodo
DOI: 10.5281/zenodo.17304163
Source: https://zenodo.org/records/17304163/files/Data_availability.pdf
D1. Op imized posi ion co-o dina es o 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-poin phonon ib a ional equency (in THz) o Fe2O3 wi h 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-poin phonon ib a ional equency (in THz) o Fe2O3 wi h 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