mp-1323-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.2341958099999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.2341958099999992, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.2142931800000003 ] # c
points:
- symbol: F # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7559855900000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7559855900000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2440144100000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2440144100000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.3765716500000000, 0.6234283500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.8765716500000000, 0.8765716500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.1234283500000000, 0.1234283500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.6234283500000000, 0.3765716500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.1234283500000000, 0.8765716500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.6234283500000000, 0.6234283500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.3765716500000000, 0.3765716500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.8765716500000000, 0.1234283500000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.6736930100000000, 0.0000000000000000, 0.5881833800000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.3263069900000000, 0.0000000000000000, 0.5881833800000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.5000000000000000, 0.8263069900000000, 0.5881833800000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.0000000000000000, 0.6736930100000000, 0.4118166200000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.5000000000000000, 0.1736930100000000, 0.5881833800000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.1287453300000000, 0.3712546700000000, 0.9098494200000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.8712546700000000, 0.6287453300000000, 0.9098494200000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.1287453300000000, 0.6287453300000000, 0.9098494200000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.3712546700000000, 0.1287453300000000, 0.0901505800000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.6287453300000000, 0.8712546700000000, 0.0901505800000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.3712546700000000, 0.8712546700000000, 0.0901505800000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.6287453300000000, 0.1287453300000000, 0.0901505800000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.8722357600000000, 0.1981472800000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.3018527200000000, 0.3722357600000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.6981472800000000, 0.6277642400000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.1277642400000000, 0.8018527200000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.3722357600000000, 0.3018527200000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.6277642400000000, 0.6981472800000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.1981472800000000, 0.8722357600000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.8018527200000000, 0.1277642400000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.6277642400000000, 0.3018527200000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.1981472800000000, 0.1277642400000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.8018527200000000, 0.8722357600000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.3722357600000000, 0.6981472800000000, 0.8368412900000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.1277642400000000, 0.1981472800000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.8722357600000000, 0.8018527200000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.3018527200000000, 0.6277642400000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.6981472800000000, 0.3722357600000000, 0.1631587100000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.1595456100000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.8404543900000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6628137300000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3371862700000000 ]
mass: 18.998403
- symbol: F # 45
coordinates: [ 0.0000000000000000, 0.3263069900000000, 0.4118166200000000 ]
mass: 18.998403
- symbol: F # 46
coordinates: [ 0.1736930100000000, 0.5000000000000000, 0.4118166200000000 ]
mass: 18.998403
- symbol: F # 47
coordinates: [ 0.8263069900000000, 0.5000000000000000, 0.4118166200000000 ]
mass: 18.998403
- symbol: F # 48
coordinates: [ 0.8712546700000000, 0.3712546700000000, 0.9098494200000000 ]
mass: 18.998403
- symbol: Al # 49
coordinates: [ 0.8365105400000000, 0.0000000000000000, 0.6715160600000000 ]
mass: 26.981539
- symbol: Al # 50
coordinates: [ 0.1634894600000000, 0.0000000000000000, 0.6715160600000000 ]
mass: 26.981539
- symbol: Al # 51
coordinates: [ 0.5000000000000000, 0.6634894600000000, 0.6715160600000000 ]
mass: 26.981539
- symbol: Al # 52
coordinates: [ 0.5000000000000000, 0.3365105400000000, 0.6715160600000000 ]
mass: 26.981539
- symbol: Al # 53
coordinates: [ 0.0000000000000000, 0.8365105400000000, 0.3284839400000000 ]
mass: 26.981539
- symbol: Al # 54
coordinates: [ 0.6634894600000000, 0.5000000000000000, 0.3284839400000000 ]
mass: 26.981539
- symbol: Al # 55
coordinates: [ 0.3365105400000000, 0.5000000000000000, 0.3284839400000000 ]
mass: 26.981539
- symbol: Al # 56
coordinates: [ 0.0000000000000000, 0.1634894600000000, 0.3284839400000000 ]
mass: 26.981539
- symbol: Al # 57
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5870656200000000 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.4129343800000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0898331200000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.9101668800000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 26.981539
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
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.