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-14743-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14743/

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:
- [    10.3441024899999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.1530256300000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.8802799100000005 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.7873821500000000,  0.8221877800000000,  0.2283952400000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.2873821500000000,  0.6778122200000000,  0.7716047600000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.7126178500000000,  0.1778122200000000,  0.7283952400000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.2126178500000000,  0.3221877800000000,  0.2716047600000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.2126178500000000,  0.1778122200000000,  0.7716047600000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.7126178500000000,  0.3221877800000000,  0.2283952400000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.2873821500000000,  0.8221877800000000,  0.2716047600000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.7873821500000000,  0.6778122200000000,  0.7283952400000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.8107978500000000,  0.5346373200000000,  0.4949947200000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.3107978500000000,  0.9653626800000000,  0.5050052800000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.6892021500000000,  0.4653626800000000,  0.9949947200000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.1892021500000000,  0.0346373200000000,  0.0050052800000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.1892021500000000,  0.4653626800000000,  0.5050052800000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.6892021500000000,  0.0346373200000000,  0.4949947200000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.3107978500000000,  0.5346373200000000,  0.0050052800000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.6196451200000000,  0.7816968300000000,  0.9944457100000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.5691489000000000,  0.9852128800000000,  0.1530370100000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.0691489000000000,  0.5147871200000000,  0.8469629900000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.9308511000000000,  0.0147871200000000,  0.6530370100000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.4308511000000000,  0.4852128800000000,  0.3469629900000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.4308511000000000,  0.0147871200000000,  0.8469629900000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.9308511000000000,  0.4852128800000000,  0.1530370100000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.0691489000000000,  0.9852128800000000,  0.3469629900000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.5691489000000000,  0.5147871200000000,  0.6530370100000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.6196451200000000,  0.7183031700000000,  0.4944457100000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.1196451200000000,  0.7816968300000000,  0.5055542900000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.8803548800000000,  0.2816968300000000,  0.9944457100000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.3803548800000000,  0.2183031700000000,  0.0055542900000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.3803548800000000,  0.2816968300000000,  0.5055542900000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.8803548800000000,  0.2183031700000000,  0.4944457100000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.1196451200000000,  0.7183031700000000,  0.0055542900000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.8107978500000000,  0.9653626800000000,  0.9949947200000000 ]
  mass: 14.006700
- symbol: Ba # 33
  coordinates: [  0.8724207600000000,  0.6443720100000000,  0.9716485500000001 ]
  mass: 137.327000
- symbol: Ba # 34
  coordinates: [  0.3724207600000000,  0.8556279900000000,  0.0283514500000000 ]
  mass: 137.327000
- symbol: Ba # 35
  coordinates: [  0.6275792400000000,  0.3556279900000000,  0.4716485500000000 ]
  mass: 137.327000
- symbol: Ba # 36
  coordinates: [  0.1275792400000000,  0.1443720100000000,  0.5283514499999999 ]
  mass: 137.327000
- symbol: Ba # 37
  coordinates: [  0.1275792400000000,  0.3556279900000000,  0.0283514500000000 ]
  mass: 137.327000
- symbol: Ba # 38
  coordinates: [  0.6275792400000000,  0.1443720100000000,  0.9716485500000001 ]
  mass: 137.327000
- symbol: Ba # 39
  coordinates: [  0.3724207600000000,  0.6443720100000000,  0.5283514499999999 ]
  mass: 137.327000
- symbol: Ba # 40
  coordinates: [  0.8724207600000000,  0.8556279900000000,  0.4716485500000000 ]
  mass: 137.327000
- symbol: Ba # 41
  coordinates: [  0.6975568900000000,  0.6175503100000000,  0.2796908900000000 ]
  mass: 137.327000
- symbol: Ba # 42
  coordinates: [  0.1975568900000000,  0.8824496900000000,  0.7203091100000000 ]
  mass: 137.327000
- symbol: Ba # 43
  coordinates: [  0.8024431100000000,  0.3824496900000000,  0.7796908900000000 ]
  mass: 137.327000
- symbol: Ba # 44
  coordinates: [  0.3024431100000000,  0.1175503100000000,  0.2203091100000000 ]
  mass: 137.327000
- symbol: Ba # 45
  coordinates: [  0.3024431100000000,  0.3824496900000000,  0.7203091100000000 ]
  mass: 137.327000
- symbol: Ba # 46
  coordinates: [  0.8024431100000000,  0.1175503100000000,  0.2796908900000000 ]
  mass: 137.327000
- symbol: Ba # 47
  coordinates: [  0.1975568900000000,  0.6175503100000000,  0.2203091100000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.6975568900000000,  0.8824496900000000,  0.7796908900000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.5304073700000000,  0.6056156200000000,  0.8743005500000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.0304073700000000,  0.6056156200000000,  0.6256994500000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.9695926300000000,  0.1056156200000000,  0.8743005500000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.4695926300000000,  0.3943843800000000,  0.1256994500000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.4695926300000000,  0.1056156200000000,  0.6256994500000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.9695926300000000,  0.3943843800000000,  0.3743005500000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.0304073700000000,  0.8943843800000000,  0.1256994500000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.5304073700000000,  0.8943843800000000,  0.3743005500000000 ]
  mass: 137.327000
- symbol: W  # 57
  coordinates: [  0.6963983900000000,  0.6132718900000000,  0.5964180000000000 ]
  mass: 183.840000
- symbol: W  # 58
  coordinates: [  0.1963983900000000,  0.8867281100000000,  0.4035820000000000 ]
  mass: 183.840000
- symbol: W  # 59
  coordinates: [  0.8036016100000000,  0.3867281100000000,  0.0964180000000000 ]
  mass: 183.840000
- symbol: W  # 60
  coordinates: [  0.3036016100000000,  0.1132718900000000,  0.9035820000000000 ]
  mass: 183.840000
- symbol: W  # 61
  coordinates: [  0.3036016100000000,  0.3867281100000000,  0.4035820000000000 ]
  mass: 183.840000
- symbol: W  # 62
  coordinates: [  0.8036016100000000,  0.1132718900000000,  0.5964180000000000 ]
  mass: 183.840000
- symbol: W  # 63
  coordinates: [  0.1963983900000000,  0.6132718900000000,  0.9035820000000000 ]
  mass: 183.840000
- symbol: W  # 64
  coordinates: [  0.6963983900000000,  0.8867281100000000,  0.0964180000000000 ]
  mass: 183.840000
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

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.