R-3c (167)¶

Date page updated: 2018-4-17
Space group type: R-3c (167) / -R 3 2”c
Number of formula units (Z): 6
Phonon raw data: mp-8961-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-8961/

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:
- [    10.2540305899999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.1270153000000001,     8.8802509900000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.9564997900000005 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1493113400000000,  0.1688821600000000,  0.4020507300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0195708400000000,  0.8506886600000000,  0.4020507300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8311178400000000,  0.9804291600000000,  0.4020507300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5173553300000000,  0.3529041700000000,  0.4312826000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8355488300000000,  0.4826446700000000,  0.4312826000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6470958300000000,  0.1644511700000000,  0.4312826000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8506886600000000,  0.8311178400000000,  0.5979492700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9804291600000000,  0.1493113400000000,  0.5979492700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1688821600000000,  0.0195708400000000,  0.5979492700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4826446700000000,  0.6470958300000000,  0.5687174000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3529041700000000,  0.8355488300000000,  0.5687174000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1644511700000000,  0.5173553300000000,  0.5687174000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8159780000000000,  0.5022155000000000,  0.7353840699999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6862374999999999,  0.1840220000000000,  0.7353840699999999 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4977845000000000,  0.3137625000000000,  0.7353840699999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1840220000000000,  0.6862374999999999,  0.7646159300000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5022155000000000,  0.8159780000000000,  0.7646159300000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3137625000000000,  0.4977845000000000,  0.7646159300000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5173553300000000,  0.1644511700000000,  0.9312826000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6470958300000000,  0.4826446700000000,  0.9312826000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8355488300000000,  0.3529041700000000,  0.9312826000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1493113400000000,  0.9804291600000000,  0.9020507300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0195708400000000,  0.1688821600000000,  0.9020507300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8311178400000000,  0.8506886600000000,  0.9020507300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4826446700000000,  0.8355488300000000,  0.0687174000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3529041700000000,  0.5173553300000000,  0.0687174000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1644511700000000,  0.6470958300000000,  0.0687174000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8506886600000000,  0.0195708400000000,  0.0979492700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1688821600000000,  0.1493113400000000,  0.0979492700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9804291600000000,  0.8311178400000000,  0.0979492700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1840220000000000,  0.4977845000000000,  0.2646159300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3137625000000000,  0.8159780000000000,  0.2646159300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5022155000000000,  0.6862374999999999,  0.2646159300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8159780000000000,  0.3137625000000000,  0.2353840700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6862374999999999,  0.5022155000000000,  0.2353840700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4977845000000000,  0.1840220000000000,  0.2353840700000000 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 22.989769
- symbol: Ba # 43
  coordinates: [  0.3145528100000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 137.327000
- symbol: Ba # 44
  coordinates: [  0.0187805200000000,  0.6854471900000000,  0.5833333300000000 ]
  mass: 137.327000
- symbol: Ba # 45
  coordinates: [  0.3333333300000000,  0.0187805200000000,  0.4166666700000000 ]
  mass: 137.327000
- symbol: Ba # 46
  coordinates: [  0.6854471900000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 137.327000
- symbol: Ba # 47
  coordinates: [  0.9812194800000000,  0.3145528100000000,  0.4166666700000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.6666666700000000,  0.9812194800000000,  0.5833333300000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.9812194800000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.6854471900000000,  0.0187805200000000,  0.9166666700000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.0000000000000000,  0.3521138600000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.3521138600000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.6478861400000000,  0.6478861400000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.3333333300000000,  0.3145528100000000,  0.9166666700000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.6478861400000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.3521138600000000,  0.3521138600000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.6666666700000000,  0.6854471900000000,  0.0833333300000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.0187805200000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.3145528100000000,  0.9812194800000000,  0.0833333300000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.0000000000000000,  0.6478861400000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ta # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 180.947880
- symbol: Ta # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 180.947880
- symbol: Ta # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 180.947880
- symbol: Ta # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 180.947880
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

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.