Materials id 554627 / Cu6PS5Br / Cc (9)

Phonon band structure

../../_images/mp-554627-band.png

Phonon DOS

../../_images/mp-554627-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554627-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6296977100000003,     0.0000000000000000,    -0.0092558400000000 ] # a
- [     0.0000000000000000,     6.7170281500000000,     0.0000000000000000 ] # b
- [    -3.8671328300000001,     0.0000000000000000,    11.0469630100000007 ] # c
points:
- symbol: Cu # 1
  coordinates: [  0.0044239800000000,  0.9597322600000000,  0.8882302800000000 ]
  mass: 63.546000
- symbol: Cu # 2
  coordinates: [  0.1813247200000000,  0.5495125800000000,  0.6123871200000000 ]
  mass: 63.546000
- symbol: Cu # 3
  coordinates: [  0.7339933199999999,  0.2697015500000000,  0.8881270600000000 ]
  mass: 63.546000
- symbol: Cu # 4
  coordinates: [  0.1813247200000000,  0.4504874200000000,  0.1123871200000000 ]
  mass: 63.546000
- symbol: Cu # 5
  coordinates: [  0.0241537600000000,  0.5200515200000000,  0.8883381100000000 ]
  mass: 63.546000
- symbol: Cu # 6
  coordinates: [  0.7339933199999999,  0.7302984500000000,  0.3881270600000000 ]
  mass: 63.546000
- symbol: Cu # 7
  coordinates: [  0.0030262700000000,  0.1291702100000000,  0.6123277000000000 ]
  mass: 63.546000
- symbol: Cu # 8
  coordinates: [  0.8024311300000000,  0.4281024300000000,  0.1122978000000000 ]
  mass: 63.546000
- symbol: Cu # 9
  coordinates: [  0.8024311300000000,  0.5718975700000000,  0.6122978000000000 ]
  mass: 63.546000
- symbol: Cu # 10
  coordinates: [  0.0030262700000000,  0.8708297900000000,  0.1123277000000000 ]
  mass: 63.546000
- symbol: Cu # 11
  coordinates: [  0.0241537600000000,  0.4799484800000000,  0.3883381100000000 ]
  mass: 63.546000
- symbol: Cu # 12
  coordinates: [  0.0044239800000000,  0.0402677400000000,  0.3882302800000000 ]
  mass: 63.546000
- symbol: Cu # 13
  coordinates: [  0.5044239800000000,  0.4597322600000000,  0.8882302800000000 ]
  mass: 63.546000
- symbol: Cu # 14
  coordinates: [  0.6813247200000000,  0.0495125800000000,  0.6123871200000000 ]
  mass: 63.546000
- symbol: Cu # 15
  coordinates: [  0.2339933200000000,  0.7697015500000000,  0.8881270600000000 ]
  mass: 63.546000
- symbol: Cu # 16
  coordinates: [  0.6813247200000000,  0.9504874200000000,  0.1123871200000000 ]
  mass: 63.546000
- symbol: Cu # 17
  coordinates: [  0.5241537600000000,  0.0200515200000000,  0.8883381100000000 ]
  mass: 63.546000
- symbol: Cu # 18
  coordinates: [  0.2339933200000000,  0.2302984500000000,  0.3881270600000000 ]
  mass: 63.546000
- symbol: Cu # 19
  coordinates: [  0.5030262700000000,  0.6291702100000000,  0.6123277000000000 ]
  mass: 63.546000
- symbol: Cu # 20
  coordinates: [  0.3024311300000000,  0.9281024300000000,  0.1122978000000000 ]
  mass: 63.546000
- symbol: Cu # 21
  coordinates: [  0.3024311300000000,  0.0718975700000000,  0.6122978000000000 ]
  mass: 63.546000
- symbol: Cu # 22
  coordinates: [  0.5030262700000000,  0.3708297900000000,  0.1123277000000000 ]
  mass: 63.546000
- symbol: Cu # 23
  coordinates: [  0.5241537600000000,  0.9799484800000000,  0.3883381100000000 ]
  mass: 63.546000
- symbol: Cu # 24
  coordinates: [  0.5044239800000000,  0.5402677400000000,  0.3882302800000000 ]
  mass: 63.546000
- symbol: P  # 25
  coordinates: [  0.7498093900000000,  0.2500696600000000,  0.3751517700000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.7498093900000000,  0.7499303400000000,  0.8751517700000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.2498093900000000,  0.7500696600000000,  0.3751517700000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.2498093900000000,  0.2499303400000000,  0.8751517700000000 ]
  mass: 30.973762
- symbol: S  # 29
  coordinates: [  0.8121474400000001,  0.2502130300000000,  0.5622053700000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.8121474400000001,  0.7497869700000001,  0.0622053700000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3023910400000000,  0.4926883500000000,  0.3107456500000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.0625810200000000,  0.2320918000000000,  0.8108433300000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.0625810200000000,  0.7679082000000000,  0.3108433300000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.3023910400000000,  0.5073116500000000,  0.8107456500000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.8201851600000000,  0.4896859800000000,  0.3107241700000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.1307738400000000,  0.7497903299999999,  0.0178644600000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.1307738400000000,  0.2502096700000000,  0.5178644600000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.8201851600000000,  0.5103140200000000,  0.8107241700000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.3121474400000000,  0.7502130299999999,  0.5622053700000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3121474400000000,  0.2497869700000000,  0.0622053700000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.8023910400000001,  0.9926883500000000,  0.3107456500000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.5625810200000000,  0.7320918000000000,  0.8108433300000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.5625810200000000,  0.2679082000000000,  0.3108433300000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.8023910400000001,  0.0073116500000000,  0.8107456500000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.3201851600000000,  0.9896859800000000,  0.3107241700000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6307738400000000,  0.2497903300000000,  0.0178644600000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.6307738400000000,  0.7502096700000001,  0.5178644600000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.3201851600000000,  0.0103140200000000,  0.8107241700000000 ]
  mass: 32.065000
- symbol: Br # 49
  coordinates: [  0.0007643000000000,  0.2497325900000000,  0.1278856900000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.0007643000000000,  0.7502674100000000,  0.6278856900000001 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.5007643000000001,  0.7497325900000000,  0.1278856900000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.5007643000000001,  0.2502674100000000,  0.6278856900000001 ]
  mass: 79.904000
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

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