Materials id 6189 / CaSi4CuO10 / bdt

Phonon band structure

../../_images/mp-6189-band.png

Phonon DOS

../../_images/mp-6189-dos.png

Thermal properties at constant volume

../../_images/mp-6189-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3059264600000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.3059264600000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.1866487100000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7559916000000000,  0.5979704900000000,  0.5809596500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2440084000000000,  0.4020295100000000,  0.5809596500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5979704900000000,  0.7559916000000000,  0.9190403500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0979704900000000,  0.7440084000000000,  0.5809596500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9020295100000000,  0.2559916000000000,  0.5809596500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7440084000000000,  0.0979704900000000,  0.9190403500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2559916000000000,  0.9020295100000000,  0.9190403500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4020295100000000,  0.2440084000000000,  0.9190403500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7440084000000000,  0.9020295100000000,  0.4190403500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2559916000000000,  0.0979704900000000,  0.4190403500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9020295100000000,  0.7440084000000000,  0.0809596500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4020295100000000,  0.7559916000000000,  0.4190403500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5979704900000000,  0.2440084000000000,  0.4190403500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7559916000000000,  0.4020295100000000,  0.0809596500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2440084000000000,  0.5979704900000000,  0.0809596500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7455176500000000,  0.5429519200000000,  0.3752235000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0979704900000000,  0.2559916000000000,  0.0809596500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2455176500000000,  0.0429519200000000,  0.6247765000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9570480800000000,  0.7544823500000000,  0.8752235000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4570480800000000,  0.7455176500000000,  0.6247765000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5429519200000000,  0.2544823500000000,  0.6247765000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7455176500000000,  0.4570480800000000,  0.8752235000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2544823500000000,  0.5429519200000000,  0.8752235000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0429519200000000,  0.2455176500000000,  0.8752235000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2113131100000000,  0.2113131100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2886868900000000,  0.7113131100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7113131100000000,  0.2886868900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7886868900000000,  0.7886868900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2886868900000000,  0.2886868900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2113131100000000,  0.7886868900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7886868900000000,  0.2113131100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7113131100000000,  0.7113131100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4570480800000000,  0.2544823500000000,  0.1247765000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2455176500000000,  0.9570480800000000,  0.1247765000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7544823500000000,  0.0429519200000000,  0.1247765000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9570480800000000,  0.2455176500000000,  0.3752235000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0429519200000000,  0.7544823500000000,  0.3752235000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5429519200000000,  0.7455176500000000,  0.1247765000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2544823500000000,  0.4570480800000000,  0.3752235000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7544823500000000,  0.9570480800000000,  0.6247765000000000 ]
  mass: 15.999400
- symbol: Si # 41
  coordinates: [  0.6777430900000000,  0.7513918800000000,  0.6465207600000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.3222569100000000,  0.2486081200000000,  0.6465207600000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.7513918800000000,  0.6777430900000000,  0.8534792400000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.2513918800000000,  0.8222569100000000,  0.6465207600000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.7486081200000000,  0.1777430900000000,  0.6465207600000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.8222569100000000,  0.2513918800000000,  0.8534792400000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.1777430900000000,  0.7486081200000000,  0.8534792400000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.2486081200000000,  0.3222569100000000,  0.8534792400000000 ]
  mass: 28.085500
- symbol: Si # 49
  coordinates: [  0.8222569100000000,  0.7486081200000000,  0.3534792400000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.1777430900000000,  0.2513918800000000,  0.3534792400000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.7486081200000000,  0.8222569100000000,  0.1465207600000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.2486081200000000,  0.6777430900000000,  0.3534792400000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.7513918800000000,  0.3222569100000000,  0.3534792400000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.6777430900000000,  0.2486081200000000,  0.1465207600000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.3222569100000000,  0.7513918800000000,  0.1465207600000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.2513918800000000,  0.1777430900000000,  0.1465207600000000 ]
  mass: 28.085500
- symbol: Ca # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Cu # 61
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5814525100000000 ]
  mass: 63.546000
- symbol: Cu # 62
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9185474900000000 ]
  mass: 63.546000
- symbol: Cu # 63
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.4185474900000000 ]
  mass: 63.546000
- symbol: Cu # 64
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0814525100000000 ]
  mass: 63.546000
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.

license