mp-17035-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4757111999999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.7378555999999996, 8.2062066100000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.6326756500000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4881587400000000, 0.1540150900000000, 0.1996010900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8459849100000000, 0.3341436700000000, 0.1996010900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6658563300000000, 0.5118412600000000, 0.1996010900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5118412600000000, 0.8459849100000000, 0.8003989100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1540150900000000, 0.6658563300000000, 0.8003989100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3341436700000000, 0.4881587400000000, 0.8003989100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3377224400000000, 0.8551726800000000, 0.1117697300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1448273200000000, 0.4825497500000000, 0.1117697300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5174502500000000, 0.6622775600000000, 0.1117697300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6622775600000000, 0.1448273200000000, 0.8882302700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8551726800000000, 0.5174502500000000, 0.8882302700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4825497500000000, 0.3377224400000000, 0.8882302700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1824562700000000, 0.0066062500000000, 0.1585522100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9933937500000000, 0.1758500200000000, 0.1585522100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8241499799999999, 0.8175437300000000, 0.1585522100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8175437300000000, 0.9933937500000000, 0.8414477900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0066062500000000, 0.8241499799999999, 0.8414477900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1758500200000000, 0.1824562700000000, 0.8414477900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3666498800000000, 0.3004604800000000, 0.5848793500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9338105900000000, 0.6333501200000000, 0.5848793500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6995395200000000, 0.0661894100000000, 0.5848793500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6333501200000000, 0.6995395200000000, 0.4151206500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0661894100000000, 0.3666498800000000, 0.4151206500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3004604800000000, 0.9338105900000000, 0.4151206500000000 ]
mass: 15.999400
- symbol: P # 25
coordinates: [ 0.3279751900000000, 0.9878984900000000, 0.2244830300000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.0121015100000000, 0.3400767000000000, 0.2244830300000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.6599233000000000, 0.6720248100000000, 0.2244830300000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.6720248100000000, 0.0121015100000000, 0.7755169700000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.9878984900000000, 0.6599233000000000, 0.7755169700000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.3400767000000000, 0.3279751900000000, 0.7755169700000000 ]
mass: 30.973762
- symbol: K # 31
coordinates: [ 0.3345818700000000, 0.0017970400000000, 0.7543178500000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.9982029600000000, 0.3327848200000000, 0.7543178500000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.6672151800000000, 0.6654181300000001, 0.7543178500000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.6654181300000001, 0.9982029600000000, 0.2456821500000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.0017970400000000, 0.6672151800000000, 0.2456821500000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.3327848200000000, 0.3345818700000000, 0.2456821500000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4956769000000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5043231000000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: Sc # 40
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9684721800000000 ]
mass: 44.955912
- symbol: Sc # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0315278200000000 ]
mass: 44.955912
- symbol: Sc # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 44.955912
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.