mp-17650-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.3880602799999995, 0.0000000000000000, -0.0006471800000000 ] # a
- [ 0.0000000000000000, 10.3880381800000006, 0.0000000000000000 ] # b
- [ -2.6009150700000001, 0.0000000000000000, 14.6092176299999998 ] # c
points:
- symbol: S # 1
coordinates: [ 0.2428361600000000, 0.8123519100000000, 0.7496498600000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.2428361600000000, 0.1876480900000000, 0.2496498600000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.4550436200000000, 0.8126639600000000, 0.5688075800000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.4550436200000000, 0.1873360400000000, 0.0688075800000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.2571638400000000, 0.3123519100000000, 0.7503501400000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.2571638400000000, 0.6876480900000000, 0.2503501400000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.2055569200000000, 0.9372119200000000, 0.0715284800000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.2055569200000000, 0.0627880800000000, 0.5715284800000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.5000000000000000, 0.9304589500000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.5000000000000000, 0.0695410500000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.5449563800000000, 0.8126639600000000, 0.9311924200000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.0000000000000000, 0.0553745900000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7944430800000000, 0.9372119200000000, 0.4284715200000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.7944430800000000, 0.0627880800000000, 0.9284715200000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.0000000000000000, 0.9446254100000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.5449563800000000, 0.1873360400000000, 0.4311924200000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.7428361600000000, 0.3123519100000000, 0.7496498600000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.7428361600000000, 0.6876480900000000, 0.2496498600000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.9550436200000000, 0.3126639600000000, 0.5688075800000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.9550436200000000, 0.6873360400000000, 0.0688075800000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.7571638400000000, 0.8123519100000000, 0.7503501400000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.7571638400000000, 0.1876480900000000, 0.2503501400000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.7055569200000000, 0.4372119200000000, 0.0715284800000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.7055569200000000, 0.5627880800000000, 0.5715284800000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.0000000000000000, 0.4304589500000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.0000000000000000, 0.5695410500000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.0449563800000000, 0.3126639600000000, 0.9311924200000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.5000000000000000, 0.5553745900000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.2944430800000000, 0.4372119200000000, 0.4284715200000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.2944430800000000, 0.5627880800000000, 0.9284715200000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.5000000000000000, 0.4446254100000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.0449563800000000, 0.6873360400000000, 0.4311924200000000 ]
mass: 32.065000
- symbol: K # 33
coordinates: [ 0.7151351800000000, 0.0619291800000000, 0.6107697399999999 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.2848648200000000, 0.0619291800000000, 0.8892302600000001 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.4640335900000000, 0.3125525600000000, 0.6086078500000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.4640335900000000, 0.6874474400000000, 0.1086078500000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.5359664100000000, 0.3125525600000000, 0.8913921500000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.5359664100000000, 0.6874474400000000, 0.3913921500000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.7151351800000000, 0.9380708200000000, 0.1107697400000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.2848648200000000, 0.9380708200000000, 0.3892302600000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.2151351800000000, 0.5619291800000000, 0.6107697399999999 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.7848648200000000, 0.5619291800000000, 0.8892302600000001 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.9640335900000000, 0.8125525600000000, 0.6086078500000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.9640335900000000, 0.1874474400000000, 0.1086078500000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.0359664100000000, 0.8125525600000000, 0.8913921500000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.0359664100000000, 0.1874474400000000, 0.3913921500000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.2151351800000000, 0.4380708200000000, 0.1107697400000000 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.7848648200000000, 0.4380708200000000, 0.3892302600000000 ]
mass: 39.098300
- symbol: Ga # 49
coordinates: [ 0.1022520000000000, 0.1888416000000000, 0.6640047900000000 ]
mass: 69.723000
- symbol: Ga # 50
coordinates: [ 0.1022520000000000, 0.8111583999999999, 0.1640047900000000 ]
mass: 69.723000
- symbol: Ga # 51
coordinates: [ 0.3548673000000000, 0.0638257500000000, 0.1637733100000000 ]
mass: 69.723000
- symbol: Ga # 52
coordinates: [ 0.3548673000000000, 0.9361742500000000, 0.6637733099999999 ]
mass: 69.723000
- symbol: Ga # 53
coordinates: [ 0.6451327000000000, 0.9361742500000000, 0.8362266900000001 ]
mass: 69.723000
- symbol: Ga # 54
coordinates: [ 0.6451327000000000, 0.0638257500000000, 0.3362266900000000 ]
mass: 69.723000
- symbol: Ga # 55
coordinates: [ 0.3977480000000000, 0.3111584000000000, 0.3359952100000000 ]
mass: 69.723000
- symbol: Ga # 56
coordinates: [ 0.3977480000000000, 0.6888416000000001, 0.8359952100000000 ]
mass: 69.723000
- symbol: Ga # 57
coordinates: [ 0.6022520000000000, 0.6888416000000001, 0.6640047900000000 ]
mass: 69.723000
- symbol: Ga # 58
coordinates: [ 0.6022520000000000, 0.3111584000000000, 0.1640047900000000 ]
mass: 69.723000
- symbol: Ga # 59
coordinates: [ 0.8548673000000000, 0.5638257500000000, 0.1637733100000000 ]
mass: 69.723000
- symbol: Ga # 60
coordinates: [ 0.8548673000000000, 0.4361742500000000, 0.6637733099999999 ]
mass: 69.723000
- symbol: Ga # 61
coordinates: [ 0.1451327000000000, 0.4361742500000000, 0.8362266900000001 ]
mass: 69.723000
- symbol: Ga # 62
coordinates: [ 0.1451327000000000, 0.5638257500000000, 0.3362266900000000 ]
mass: 69.723000
- symbol: Ga # 63
coordinates: [ 0.8977480000000000, 0.8111583999999999, 0.3359952100000000 ]
mass: 69.723000
- symbol: Ga # 64
coordinates: [ 0.8977480000000000, 0.1888416000000000, 0.8359952100000000 ]
mass: 69.723000
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.