Materials id 14556 / SmCd(BO2)5 / P2_1/c (14)

Phonon band structure

../../_images/mp-14556-band.png

Phonon DOS

../../_images/mp-14556-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14556-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5703792900000000,     0.0000000000000000,     0.0430319600000000 ] # a
- [     0.0000000000000000,     7.8864289500000000,     0.0000000000000000 ] # b
- [    -8.1835926400000005,     0.0000000000000000,     9.5206766599999995 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.3305655200000000,  0.4271502500000000,  0.2476719000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.4702484900000000,  0.8227356700000000,  0.9056672900000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.5297515100000000,  0.3227356700000000,  0.5943327100000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.5297515100000000,  0.1772643300000000,  0.0943327100000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.4702484900000000,  0.6772643300000000,  0.4056672900000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1465054300000000,  0.1055896200000000,  0.4884699900000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.8534945700000000,  0.6055896200000001,  0.0115300100000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.8534945700000000,  0.8944103799999999,  0.5115300100000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.1465054300000000,  0.3944103800000000,  0.9884699900000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6694344800000001,  0.9271502500000000,  0.2523281000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6694344800000001,  0.5728497500000000,  0.7523281000000001 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3305655200000000,  0.0728497500000000,  0.7476718999999999 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.9242437200000000,  0.6764765900000000,  0.4044146500000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0757562800000000,  0.1764765900000000,  0.0955853500000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.0757562800000000,  0.3235234100000000,  0.5955853500000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.9242437200000000,  0.8235234100000000,  0.9044146500000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.7208404300000000,  0.4692721000000000,  0.4425575000000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2791595700000000,  0.9692721000000000,  0.0574425000000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.2791595700000000,  0.5307279000000000,  0.5574425000000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.7208404300000000,  0.0307279000000000,  0.9425575000000000 ]
  mass: 10.811000
- symbol: O  # 21
  coordinates: [  0.8167314600000000,  0.7954707700000000,  0.2816851600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5869810200000000,  0.3330812700000000,  0.0801278400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4130189800000000,  0.8330812700000000,  0.4198721600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4130189800000000,  0.6669187300000000,  0.9198721600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5869810200000000,  0.1669187300000000,  0.5801278400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8763709000000000,  0.5611728700000000,  0.1253724900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1236291000000000,  0.0611728700000000,  0.3746275100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1236291000000000,  0.4388271300000000,  0.8746275100000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1832685400000000,  0.2954707700000000,  0.2183148400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8763709000000000,  0.9388271300000000,  0.6253724899999999 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8167314600000000,  0.7045292300000000,  0.7816851600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1832685400000000,  0.2045292300000000,  0.7183148400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2894475600000000,  0.4681834400000000,  0.1165717800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7105524400000000,  0.9681834400000000,  0.3834282200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7105524400000000,  0.5318165600000000,  0.8834282200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2894475600000000,  0.0318165600000000,  0.6165717800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3050986400000000,  0.5841952700000000,  0.2970707000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6949013600000000,  0.0841952700000000,  0.2029293000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6949013600000000,  0.4158047300000000,  0.7029293000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3050986400000000,  0.9158047300000000,  0.7970707000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5400005900000000,  0.3620429200000000,  0.3511435900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4599994100000000,  0.8620429200000000,  0.1488564100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4599994100000000,  0.6379570800000000,  0.6488564100000001 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5400005900000000,  0.1379570800000000,  0.8511435899999999 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7845112200000000,  0.5313440800000000,  0.3628905200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2154887800000000,  0.0313440800000000,  0.1371094800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2154887800000000,  0.4686559200000000,  0.6371094800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7845112200000000,  0.9686559200000000,  0.8628905200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1053421800000000,  0.6164094200000000,  0.4254776900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8946578200000000,  0.1164094200000000,  0.0745223100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8946578200000000,  0.3835905800000000,  0.5745223100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6678898200000000,  0.8808579100000000,  0.9879585200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9785762600000000,  0.7662908600000000,  0.5267880200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0214237400000000,  0.2662908600000000,  0.9732119800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0214237400000000,  0.2337091400000000,  0.4732119800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9785762600000000,  0.7337091400000000,  0.0267880200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6678898200000000,  0.6191420900000000,  0.4879585200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3321101800000000,  0.1191420900000000,  0.0120414800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3321101800000000,  0.3808579100000000,  0.5120414800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1053421800000000,  0.8835905800000000,  0.9254776900000000 ]
  mass: 15.999400
- symbol: Cd # 61
  coordinates: [  0.5314611400000000,  0.5954375200000001,  0.1305173200000000 ]
  mass: 112.411000
- symbol: Cd # 62
  coordinates: [  0.4685388600000000,  0.0954375200000000,  0.3694826800000000 ]
  mass: 112.411000
- symbol: Cd # 63
  coordinates: [  0.4685388600000000,  0.4045624800000000,  0.8694826800000000 ]
  mass: 112.411000
- symbol: Cd # 64
  coordinates: [  0.5314611400000000,  0.9045624799999999,  0.6305173200000000 ]
  mass: 112.411000
- symbol: Sm # 65
  coordinates: [  0.0501840900000000,  0.8194614700000000,  0.2389146900000000 ]
  mass: 150.360000
- symbol: Sm # 66
  coordinates: [  0.9498159100000000,  0.3194614700000000,  0.2610853100000000 ]
  mass: 150.360000
- symbol: Sm # 67
  coordinates: [  0.9498159100000000,  0.1805385300000000,  0.7610853100000000 ]
  mass: 150.360000
- symbol: Sm # 68
  coordinates: [  0.0501840900000000,  0.6805385300000000,  0.7389146900000000 ]
  mass: 150.360000
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

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