mp-17673-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4490972700000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.6445118399999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.1815721300000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4603497300000000, 0.6686710900000000, 0.7015863200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0396502700000000, 0.1686710900000000, 0.2015863200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4603497300000000, 0.8313289100000000, 0.7015863200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5396502700000000, 0.3313289100000000, 0.2984136800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9603497300000000, 0.6686710900000000, 0.7984136800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9603497300000000, 0.8313289100000000, 0.7984136800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5396502700000000, 0.1686710900000000, 0.2984136800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0396502700000000, 0.3313289100000000, 0.2015863200000000 ]
mass: 15.999400
- symbol: F # 9
coordinates: [ 0.6652729400000000, 0.3745060000000000, 0.8251854100000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.8347270600000000, 0.6254940000000000, 0.3251854100000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.1652729400000000, 0.1254940000000000, 0.6748145900000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.3347270600000000, 0.8745060000000000, 0.1748145900000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.6652729400000000, 0.1254940000000000, 0.8251854100000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.6090815900000000, 0.7500000000000000, 0.1419999800000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.8347270600000000, 0.8745060000000000, 0.3251854100000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.1652729400000000, 0.3745060000000000, 0.6748145900000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.3347270600000000, 0.6254940000000000, 0.1748145900000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.3909184100000000, 0.2500000000000000, 0.8580000200000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.1090815900000000, 0.7500000000000000, 0.3580000200000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.8909184100000000, 0.2500000000000000, 0.6419999800000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.1193577900000000, 0.4856687500000000, 0.2861783500000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.3806422100000000, 0.5143312500000000, 0.7861783500000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.6193577900000000, 0.0143312500000000, 0.2138216500000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.8806422100000000, 0.9856687500000000, 0.7138216500000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.8806422100000000, 0.5143312500000000, 0.7138216500000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.6193577900000000, 0.4856687500000000, 0.2138216500000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.3806422100000000, 0.9856687500000000, 0.7861783500000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.1193577900000000, 0.0143312500000000, 0.2861783500000000 ]
mass: 18.998403
- symbol: Lu # 29
coordinates: [ 0.1710035100000000, 0.9026852400000001, 0.5388123400000000 ]
mass: 174.967000
- symbol: Lu # 30
coordinates: [ 0.3289964900000000, 0.0973147600000000, 0.0388123400000000 ]
mass: 174.967000
- symbol: Lu # 31
coordinates: [ 0.6710035100000000, 0.5973147599999999, 0.9611876600000000 ]
mass: 174.967000
- symbol: Lu # 32
coordinates: [ 0.8289964900000000, 0.4026852400000000, 0.4611876600000000 ]
mass: 174.967000
- symbol: Lu # 33
coordinates: [ 0.8289964900000000, 0.0973147600000000, 0.4611876600000000 ]
mass: 174.967000
- symbol: Lu # 34
coordinates: [ 0.6710035100000000, 0.9026852400000001, 0.9611876600000000 ]
mass: 174.967000
- symbol: Lu # 35
coordinates: [ 0.3289964900000000, 0.4026852400000000, 0.0388123400000000 ]
mass: 174.967000
- symbol: Lu # 36
coordinates: [ 0.1710035100000000, 0.5973147599999999, 0.5388123400000000 ]
mass: 174.967000
- symbol: Lu # 37
coordinates: [ 0.2375346600000000, 0.7500000000000000, 0.9568070800000000 ]
mass: 174.967000
- symbol: Lu # 38
coordinates: [ 0.2624653400000000, 0.2500000000000000, 0.4568070800000000 ]
mass: 174.967000
- symbol: Lu # 39
coordinates: [ 0.7375346600000000, 0.7500000000000000, 0.5431929200000000 ]
mass: 174.967000
- symbol: Lu # 40
coordinates: [ 0.7624653400000000, 0.2500000000000000, 0.0431929200000000 ]
mass: 174.967000
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
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.