Materials id 556413 / Na4Cd2Si3O10 / C2/c (15)

Phonon band structure

../../_images/mp-556413-band.png

Phonon DOS

../../_images/mp-556413-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556413-tprops.png

POSCAR.yaml

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

lattice:
- [     9.9297695200000007,     0.0000000000000000,     0.0173946400000000 ] # a
- [     0.0000000000000000,     5.8654628300000002,     0.0000000000000000 ] # b
- [    -2.9955399599999999,     0.0000000000000000,    17.4271963700000008 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.6742281400000000,  0.1039128300000000,  0.2428560200000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.6742281400000000,  0.8960871700000000,  0.7428560200000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.3257718600000000,  0.8960871700000000,  0.7571439800000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2450788900000000,  0.0714236400000000,  0.9396147400000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3257718600000000,  0.1039128300000000,  0.2571439800000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7549211100000000,  0.0714236400000000,  0.5603852600000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.7549211100000000,  0.9285763600000000,  0.0603852600000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.2450788900000000,  0.9285763600000000,  0.4396147400000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.1742281400000000,  0.6039128300000000,  0.2428560200000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.1742281400000000,  0.3960871700000000,  0.7428560200000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.8257718600000000,  0.3960871700000000,  0.7571439800000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.7450788900000000,  0.5714236400000000,  0.9396147400000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.8257718600000000,  0.6039128300000000,  0.2571439800000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.2549211100000000,  0.5714236400000000,  0.5603852600000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.2549211100000000,  0.4285763600000000,  0.0603852600000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.7450788900000000,  0.4285763600000000,  0.4396147400000000 ]
  mass: 22.989769
- symbol: Cd # 17
  coordinates: [  0.5979950000000001,  0.4012147400000000,  0.0847037100000000 ]
  mass: 112.411000
- symbol: Cd # 18
  coordinates: [  0.5979950000000001,  0.5987852600000000,  0.5847037100000000 ]
  mass: 112.411000
- symbol: Cd # 19
  coordinates: [  0.4020050000000000,  0.4012147400000000,  0.4152962900000000 ]
  mass: 112.411000
- symbol: Cd # 20
  coordinates: [  0.4020050000000000,  0.5987852600000000,  0.9152962900000000 ]
  mass: 112.411000
- symbol: Cd # 21
  coordinates: [  0.0979950000000000,  0.9012147400000000,  0.0847037100000000 ]
  mass: 112.411000
- symbol: Cd # 22
  coordinates: [  0.0979950000000000,  0.0987852600000000,  0.5847037100000000 ]
  mass: 112.411000
- symbol: Cd # 23
  coordinates: [  0.9020049999999999,  0.9012147400000000,  0.4152962900000000 ]
  mass: 112.411000
- symbol: Cd # 24
  coordinates: [  0.9020049999999999,  0.0987852600000000,  0.9152962900000000 ]
  mass: 112.411000
- symbol: Si # 25
  coordinates: [  0.5000000000000000,  0.6173985300000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.5654955500000000,  0.1057538300000000,  0.8987710900000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.4345044500000000,  0.1057538300000000,  0.6012289100000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.4345044500000000,  0.8942461700000000,  0.1012289100000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.5000000000000000,  0.3826014700000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.5654955500000000,  0.8942461700000000,  0.3987710900000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.0000000000000000,  0.1173985300000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.0654955500000000,  0.6057538300000000,  0.8987710900000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.9345044500000000,  0.6057538300000000,  0.6012289100000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.9345044500000000,  0.3942461700000000,  0.1012289100000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.0000000000000000,  0.8826014700000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.0654955500000000,  0.3942461700000000,  0.3987710900000000 ]
  mass: 28.085500
- symbol: O  # 37
  coordinates: [  0.5914074499999999,  0.2058573300000000,  0.8127063000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8902820500000000,  0.0280322400000000,  0.7878482800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4224739000000000,  0.9635369400000000,  0.8849227700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4224739000000000,  0.0364630600000000,  0.3849227700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5611096700000000,  0.6664884900000000,  0.4526726000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3008213400000000,  0.9479008500000000,  0.5720636500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8902820500000000,  0.9719677600000000,  0.2878482800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4085925500000000,  0.2058573300000000,  0.6872937000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5914074499999999,  0.7941426700000001,  0.3127063000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5611096700000000,  0.3335115100000000,  0.9526726000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6991786600000000,  0.9479008500000000,  0.9279363500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4085925500000000,  0.7941426700000001,  0.1872937000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1097179500000000,  0.9719677600000000,  0.2121517200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6991786600000000,  0.0520991500000000,  0.4279363500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4388903300000000,  0.6664884900000000,  0.0473274000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3008213400000000,  0.0520991500000000,  0.0720636500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4388903300000000,  0.3335115100000000,  0.5473274000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1097179500000000,  0.0280322400000000,  0.7121517200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5775261000000000,  0.0364630600000000,  0.1150772300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5775261000000000,  0.9635369400000000,  0.6150772300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0914074500000000,  0.7058573299999999,  0.8127063000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3902820500000000,  0.5280322400000000,  0.7878482800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.9224739000000000,  0.4635369400000000,  0.8849227700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9224739000000000,  0.5364630600000000,  0.3849227700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0611096700000000,  0.1664884900000000,  0.4526726000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8008213400000000,  0.4479008500000000,  0.5720636500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3902820500000000,  0.4719677600000000,  0.2878482800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9085925500000001,  0.7058573299999999,  0.6872937000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.0914074500000000,  0.2941426700000000,  0.3127063000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0611096700000000,  0.8335115100000000,  0.9526726000000000 ]
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- symbol: O  # 67
  coordinates: [  0.1991786600000000,  0.4479008500000000,  0.9279363500000000 ]
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- symbol: O  # 68
  coordinates: [  0.9085925500000001,  0.2941426700000000,  0.1872937000000000 ]
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- symbol: O  # 69
  coordinates: [  0.6097179500000000,  0.4719677600000000,  0.2121517200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.1991786600000000,  0.5520991500000000,  0.4279363500000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.9388903300000000,  0.1664884900000000,  0.0473274000000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.8008213400000000,  0.5520991500000000,  0.0720636500000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.9388903300000000,  0.8335115100000000,  0.5473274000000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.6097179500000000,  0.5280322400000000,  0.7121517200000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.0775261000000000,  0.5364630600000000,  0.1150772300000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.0775261000000000,  0.4635369400000000,  0.6150772300000000 ]
  mass: 15.999400
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

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