mp-14680-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.1007832299999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.3843356000000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.9305776100000003 ] # c
points:
- symbol: S # 1
coordinates: [ 0.7552807700000000, 0.4594323900000000, 0.3604449000000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.2552807700000000, 0.0405676100000000, 0.6395551000000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.7447192300000000, 0.5405676100000000, 0.8604449000000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.2447192300000000, 0.9594323900000000, 0.1395551000000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.2447192300000000, 0.5405676100000000, 0.6395551000000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.7447192300000000, 0.9594323900000000, 0.3604449000000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.2552807700000000, 0.4594323900000000, 0.1395551000000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.7552807700000000, 0.0405676100000000, 0.8604449000000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.2357740800000000, 0.7929813000000000, 0.4856235900000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.7357740800000000, 0.7070187000000000, 0.5143764100000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.2642259200000000, 0.2070187000000000, 0.9856235900000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.7642259200000000, 0.2929813000000000, 0.0143764100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7642259200000000, 0.2070187000000000, 0.5143764100000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2642259200000000, 0.2929813000000000, 0.4856235900000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.7357740800000000, 0.7929813000000000, 0.0143764100000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.2357740800000000, 0.7070187000000000, 0.9856235900000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.4299096800000000, 0.5662914200000000, 0.3855166400000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0057550100000000, 0.2793202000000000, 0.2218520600000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.9299096800000000, 0.9337085800000000, 0.6144833600000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.5700903200000000, 0.0662914200000000, 0.1144833600000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.5700903200000000, 0.4337085800000000, 0.6144833600000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.0700903200000000, 0.0662914200000000, 0.3855166400000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.9299096800000000, 0.5662914200000000, 0.1144833600000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.4299096800000000, 0.9337085800000000, 0.8855166400000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.9051873200000000, 0.0247354700000000, 0.1211270300000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.4051873200000000, 0.4752645300000000, 0.8788729700000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.5948126800000000, 0.9752645300000000, 0.6211270300000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.0948126800000000, 0.5247354700000000, 0.3788729700000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.0948126800000000, 0.9752645300000000, 0.8788729700000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.5948126800000000, 0.5247354700000000, 0.1211270300000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.4051873200000000, 0.0247354700000000, 0.3788729700000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.9051873200000000, 0.4752645300000000, 0.6211270300000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.0057550100000000, 0.2206798000000000, 0.7218520600000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.5057550100000000, 0.2793202000000000, 0.2781479400000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.4942449900000000, 0.7793202000000000, 0.2218520600000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.9942449900000000, 0.7206798000000000, 0.7781479400000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.9942449900000000, 0.7793202000000000, 0.2781479400000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.4942449900000000, 0.7206798000000000, 0.7218520600000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.5057550100000000, 0.2206798000000000, 0.7781479400000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.0700903200000000, 0.4337085800000000, 0.8855166400000000 ]
mass: 32.065000
- symbol: Ga # 41
coordinates: [ 0.5601169100000000, 0.4509796700000000, 0.2977813500000000 ]
mass: 69.723000
- symbol: Ga # 42
coordinates: [ 0.0601169100000000, 0.0490203300000000, 0.7022186500000001 ]
mass: 69.723000
- symbol: Ga # 43
coordinates: [ 0.9398830900000000, 0.5490203299999999, 0.7977813499999999 ]
mass: 69.723000
- symbol: Ga # 44
coordinates: [ 0.4398830900000000, 0.9509796700000001, 0.2022186500000000 ]
mass: 69.723000
- symbol: Ga # 45
coordinates: [ 0.4398830900000000, 0.5490203299999999, 0.7022186500000001 ]
mass: 69.723000
- symbol: Ga # 46
coordinates: [ 0.9398830900000000, 0.9509796700000001, 0.2977813500000000 ]
mass: 69.723000
- symbol: Ga # 47
coordinates: [ 0.0601169100000000, 0.4509796700000000, 0.2022186500000000 ]
mass: 69.723000
- symbol: Ga # 48
coordinates: [ 0.5601169100000000, 0.0490203300000000, 0.7977813499999999 ]
mass: 69.723000
- symbol: Ga # 49
coordinates: [ 0.7749774600000000, 0.0273597500000000, 0.5362544299999999 ]
mass: 69.723000
- symbol: Ga # 50
coordinates: [ 0.2749774600000000, 0.4726402500000000, 0.4637455700000000 ]
mass: 69.723000
- symbol: Ga # 51
coordinates: [ 0.7250225400000000, 0.9726402500000000, 0.0362544300000000 ]
mass: 69.723000
- symbol: Ga # 52
coordinates: [ 0.2250225400000000, 0.5273597500000000, 0.9637455700000001 ]
mass: 69.723000
- symbol: Ga # 53
coordinates: [ 0.2250225400000000, 0.9726402500000000, 0.4637455700000000 ]
mass: 69.723000
- symbol: Ga # 54
coordinates: [ 0.7250225400000000, 0.5273597500000000, 0.5362544299999999 ]
mass: 69.723000
- symbol: Ga # 55
coordinates: [ 0.2749774600000000, 0.0273597500000000, 0.9637455700000001 ]
mass: 69.723000
- symbol: Ga # 56
coordinates: [ 0.7749774600000000, 0.4726402500000000, 0.0362544300000000 ]
mass: 69.723000
- symbol: Sr # 57
coordinates: [ 0.7479120200000000, 0.6909365600000000, 0.2549245700000000 ]
mass: 87.620000
- symbol: Sr # 58
coordinates: [ 0.2479120200000000, 0.8090634400000000, 0.7450754300000000 ]
mass: 87.620000
- symbol: Sr # 59
coordinates: [ 0.7520879800000000, 0.3090634400000000, 0.7549245700000000 ]
mass: 87.620000
- symbol: Sr # 60
coordinates: [ 0.2520879800000000, 0.1909365600000000, 0.2450754300000000 ]
mass: 87.620000
- symbol: Sr # 61
coordinates: [ 0.2520879800000000, 0.3090634400000000, 0.7450754300000000 ]
mass: 87.620000
- symbol: Sr # 62
coordinates: [ 0.7520879800000000, 0.1909365600000000, 0.2549245700000000 ]
mass: 87.620000
- symbol: Sr # 63
coordinates: [ 0.2479120200000000, 0.6909365600000000, 0.2450754300000000 ]
mass: 87.620000
- symbol: Sr # 64
coordinates: [ 0.7479120200000000, 0.8090634400000000, 0.7549245700000000 ]
mass: 87.620000
- symbol: Sr # 65
coordinates: [ 0.4991801700000000, 0.8034677500000000, 0.4746806600000000 ]
mass: 87.620000
- symbol: Sr # 66
coordinates: [ 0.9991801700000000, 0.6965322500000000, 0.5253193400000000 ]
mass: 87.620000
- symbol: Sr # 67
coordinates: [ 0.0008198300000000, 0.1965322500000000, 0.9746806600000000 ]
mass: 87.620000
- symbol: Sr # 68
coordinates: [ 0.5008198300000000, 0.3034677500000000, 0.0253193400000000 ]
mass: 87.620000
- symbol: Sr # 69
coordinates: [ 0.5008198300000000, 0.1965322500000000, 0.5253193400000000 ]
mass: 87.620000
- symbol: Sr # 70
coordinates: [ 0.0008198300000000, 0.3034677500000000, 0.4746806600000000 ]
mass: 87.620000
- symbol: Sr # 71
coordinates: [ 0.9991801700000000, 0.8034677500000000, 0.0253193400000000 ]
mass: 87.620000
- symbol: Sr # 72
coordinates: [ 0.4991801700000000, 0.6965322500000000, 0.9746806600000000 ]
mass: 87.620000
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.