Materials id 23370 / CuW3Br7 / Pn-3 (201)

Phonon band structure

../../_images/mp-23370-band.png

Phonon DOS

../../_images/mp-23370-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23370-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    13.4073144000000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4073144000000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.4073144000000006 ] # c
points:
- symbol: Cu # 1
  coordinates: [  0.6927691600000000,  0.6927691600000000,  0.6927691600000000 ]
  mass: 63.546000
- symbol: Cu # 2
  coordinates: [  0.3072308400000000,  0.3072308400000000,  0.6927691600000000 ]
  mass: 63.546000
- symbol: Cu # 3
  coordinates: [  0.6927691600000000,  0.3072308400000000,  0.3072308400000000 ]
  mass: 63.546000
- symbol: Cu # 4
  coordinates: [  0.3072308400000000,  0.6927691600000000,  0.3072308400000000 ]
  mass: 63.546000
- symbol: Cu # 5
  coordinates: [  0.8072308400000000,  0.8072308400000000,  0.8072308400000000 ]
  mass: 63.546000
- symbol: Cu # 6
  coordinates: [  0.1927691600000000,  0.1927691600000000,  0.8072308400000000 ]
  mass: 63.546000
- symbol: Cu # 7
  coordinates: [  0.8072308400000000,  0.1927691600000000,  0.1927691600000000 ]
  mass: 63.546000
- symbol: Cu # 8
  coordinates: [  0.1927691600000000,  0.8072308400000000,  0.1927691600000000 ]
  mass: 63.546000
- symbol: Br # 9
  coordinates: [  0.1731057400000000,  0.9363543100000000,  0.6232133000000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.6232133000000000,  0.1731057400000000,  0.9363543100000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.9363543100000000,  0.6232133000000000,  0.1731057400000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.0636456900000000,  0.3767867000000000,  0.1731057400000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.6232133000000000,  0.8268942600000000,  0.0636456900000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.0636456900000000,  0.6232133000000000,  0.8268942600000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.3767867000000000,  0.8268942600000000,  0.9363543100000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.3767867000000000,  0.1731057400000000,  0.0636456900000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.9363543100000000,  0.3767867000000000,  0.8268942600000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.1731057400000000,  0.0636456900000000,  0.3767867000000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.8268942600000000,  0.9363543100000000,  0.3767867000000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.8268942600000000,  0.0636456900000000,  0.6232133000000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.3268942600000000,  0.5636456900000000,  0.8767867000000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.8767867000000000,  0.3268942600000000,  0.5636456900000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.5636456900000000,  0.8767867000000000,  0.3268942600000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.4363543100000000,  0.1232133000000000,  0.3268942600000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.8767867000000000,  0.6731057400000000,  0.4363543100000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.4363543100000000,  0.8767867000000000,  0.6731057400000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.1232133000000000,  0.6731057400000000,  0.5636456900000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.1232133000000000,  0.3268942600000000,  0.4363543100000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.5636456900000000,  0.1232133000000000,  0.6731057400000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.3268942600000000,  0.4363543100000000,  0.1232133000000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.6731057400000000,  0.5636456900000000,  0.1232133000000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.6731057400000000,  0.4363543100000000,  0.8767867000000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.5683598399999999,  0.6726141200000000,  0.8151793500000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.8151793500000000,  0.5683598399999999,  0.6726141200000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.6726141200000000,  0.8151793500000000,  0.5683598399999999 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.3273858800000000,  0.1848206500000000,  0.5683598399999999 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.8151793500000000,  0.4316401600000000,  0.3273858800000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.3273858800000000,  0.8151793500000000,  0.4316401600000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.1848206500000000,  0.4316401600000000,  0.6726141200000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.1848206500000000,  0.5683598399999999,  0.3273858800000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.6726141200000000,  0.1848206500000000,  0.4316401600000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.5683598399999999,  0.3273858800000000,  0.1848206500000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.4316401600000000,  0.6726141200000000,  0.1848206500000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.4316401600000000,  0.3273858800000000,  0.8151793500000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.9316401600000001,  0.8273858800000000,  0.6848206500000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.6848206500000000,  0.9316401600000001,  0.8273858800000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.8273858800000000,  0.6848206500000000,  0.9316401600000001 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.1726141200000000,  0.3151793500000000,  0.9316401600000001 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.6848206500000000,  0.0683598400000000,  0.1726141200000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.1726141200000000,  0.6848206500000000,  0.0683598400000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.3151793500000000,  0.0683598400000000,  0.8273858800000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.3151793500000000,  0.9316401600000001,  0.1726141200000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.8273858800000000,  0.3151793500000000,  0.0683598400000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.9316401600000001,  0.1726141200000000,  0.3151793500000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.0683598400000000,  0.8273858800000000,  0.3151793500000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.0683598400000000,  0.1726141200000000,  0.6848206500000000 ]
  mass: 79.904000
- symbol: Br # 57
  coordinates: [  0.3883529400000000,  0.3883529400000000,  0.3883529400000000 ]
  mass: 79.904000
- symbol: Br # 58
  coordinates: [  0.6116470600000000,  0.6116470600000000,  0.3883529400000000 ]
  mass: 79.904000
- symbol: Br # 59
  coordinates: [  0.3883529400000000,  0.6116470600000000,  0.6116470600000000 ]
  mass: 79.904000
- symbol: Br # 60
  coordinates: [  0.6116470600000000,  0.3883529400000000,  0.6116470600000000 ]
  mass: 79.904000
- symbol: Br # 61
  coordinates: [  0.1116470600000000,  0.1116470600000000,  0.1116470600000000 ]
  mass: 79.904000
- symbol: Br # 62
  coordinates: [  0.8883529400000000,  0.8883529400000000,  0.1116470600000000 ]
  mass: 79.904000
- symbol: Br # 63
  coordinates: [  0.1116470600000000,  0.8883529400000000,  0.8883529400000000 ]
  mass: 79.904000
- symbol: Br # 64
  coordinates: [  0.8883529400000000,  0.1116470600000000,  0.8883529400000000 ]
  mass: 79.904000
- symbol: W  # 65
  coordinates: [  0.2745027900000000,  0.8832138200000000,  0.7803248500000000 ]
  mass: 183.840000
- symbol: W  # 66
  coordinates: [  0.7803248500000000,  0.2745027900000000,  0.8832138200000000 ]
  mass: 183.840000
- symbol: W  # 67
  coordinates: [  0.8832138200000000,  0.7803248500000000,  0.2745027900000000 ]
  mass: 183.840000
- symbol: W  # 68
  coordinates: [  0.1167861800000000,  0.2196751500000000,  0.2745027900000000 ]
  mass: 183.840000
- symbol: W  # 69
  coordinates: [  0.7803248500000000,  0.7254972100000000,  0.1167861800000000 ]
  mass: 183.840000
- symbol: W  # 70
  coordinates: [  0.1167861800000000,  0.7803248500000000,  0.7254972100000000 ]
  mass: 183.840000
- symbol: W  # 71
  coordinates: [  0.2196751500000000,  0.7254972100000000,  0.8832138200000000 ]
  mass: 183.840000
- symbol: W  # 72
  coordinates: [  0.2196751500000000,  0.2745027900000000,  0.1167861800000000 ]
  mass: 183.840000
- symbol: W  # 73
  coordinates: [  0.8832138200000000,  0.2196751500000000,  0.7254972100000000 ]
  mass: 183.840000
- symbol: W  # 74
  coordinates: [  0.2745027900000000,  0.1167861800000000,  0.2196751500000000 ]
  mass: 183.840000
- symbol: W  # 75
  coordinates: [  0.7254972100000000,  0.8832138200000000,  0.2196751500000000 ]
  mass: 183.840000
- symbol: W  # 76
  coordinates: [  0.7254972100000000,  0.1167861800000000,  0.7803248500000000 ]
  mass: 183.840000
- symbol: W  # 77
  coordinates: [  0.2254972100000000,  0.6167861800000000,  0.7196751500000000 ]
  mass: 183.840000
- symbol: W  # 78
  coordinates: [  0.7196751500000000,  0.2254972100000000,  0.6167861800000000 ]
  mass: 183.840000
- symbol: W  # 79
  coordinates: [  0.6167861800000000,  0.7196751500000000,  0.2254972100000000 ]
  mass: 183.840000
- symbol: W  # 80
  coordinates: [  0.3832138200000000,  0.2803248500000000,  0.2254972100000000 ]
  mass: 183.840000
- symbol: W  # 81
  coordinates: [  0.7196751500000000,  0.7745027900000000,  0.3832138200000000 ]
  mass: 183.840000
- symbol: W  # 82
  coordinates: [  0.3832138200000000,  0.7196751500000000,  0.7745027900000000 ]
  mass: 183.840000
- symbol: W  # 83
  coordinates: [  0.2803248500000000,  0.7745027900000000,  0.6167861800000000 ]
  mass: 183.840000
- symbol: W  # 84
  coordinates: [  0.2803248500000000,  0.2254972100000000,  0.3832138200000000 ]
  mass: 183.840000
- symbol: W  # 85
  coordinates: [  0.6167861800000000,  0.2803248500000000,  0.7745027900000000 ]
  mass: 183.840000
- symbol: W  # 86
  coordinates: [  0.2254972100000000,  0.3832138200000000,  0.2803248500000000 ]
  mass: 183.840000
- symbol: W  # 87
  coordinates: [  0.7745027900000000,  0.6167861800000000,  0.2803248500000000 ]
  mass: 183.840000
- symbol: W  # 88
  coordinates: [  0.7745027900000000,  0.3832138200000000,  0.7196751500000000 ]
  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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88

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.

license