Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-14680-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14680/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.