Pbcm (57)¶

Date page updated: 2018-4-17
Space group type: Pbcm (57) / -P 2c 2b
Number of formula units (Z): 4
Phonon raw data: mp-554863-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-554863/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [     5.7250603199999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.8282598500000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.9871064999999994 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.7934281600000000,  0.8255023500000001,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2065718400000000,  0.1744976500000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.2065718400000000,  0.3255023500000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.7934281600000000,  0.6744976499999999,  0.2500000000000000 ]
  mass: 39.098300
- symbol: Nb # 5
  coordinates: [  0.8359866700000000,  0.4337907800000000,  0.5754755800000000 ]
  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.3439901900000000,  0.6323812100000000,  0.6369122200000000 ]
  mass: 92.906380
- symbol: Nb # 7
  coordinates: [  0.3439901900000000,  0.8676187900000000,  0.3630877800000000 ]
  mass: 92.906380
- symbol: Nb # 8
  coordinates: [  0.8359866700000000,  0.4337907800000000,  0.9245244200000000 ]
  mass: 92.906380
- symbol: Nb # 9
  coordinates: [  0.1640133300000000,  0.5662092200000000,  0.4245244200000000 ]
  mass: 92.906380
- symbol: Nb # 10
  coordinates: [  0.8359866700000000,  0.0662092200000000,  0.0754755800000000 ]
  mass: 92.906380
- symbol: Nb # 11
  coordinates: [  0.6560098100000000,  0.1323812100000000,  0.8630877800000000 ]
  mass: 92.906380
- symbol: Nb # 12
  coordinates: [  0.8359866700000000,  0.0662092200000000,  0.4245244200000000 ]
  mass: 92.906380
- symbol: Nb # 13
  coordinates: [  0.6560098100000000,  0.1323812100000000,  0.6369122200000000 ]
  mass: 92.906380
- symbol: Nb # 14
  coordinates: [  0.3439901900000000,  0.6323812100000000,  0.8630877800000000 ]
  mass: 92.906380
- symbol: Nb # 15
  coordinates: [  0.1640133300000000,  0.5662092200000000,  0.0754755800000000 ]
  mass: 92.906380
- symbol: Nb # 16
  coordinates: [  0.3267112700000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 17
  coordinates: [  0.1640133300000000,  0.9337907800000000,  0.9245244200000000 ]
  mass: 92.906380
- symbol: Nb # 18
  coordinates: [  0.3267112700000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 19
  coordinates: [  0.6732887300000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 20
  coordinates: [  0.3439901900000000,  0.8676187900000000,  0.1369122200000000 ]
  mass: 92.906380
- symbol: Nb # 21
  coordinates: [  0.1640133300000000,  0.9337907800000000,  0.5754755800000000 ]
  mass: 92.906380
- symbol: Nb # 22
  coordinates: [  0.6732887300000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 23
  coordinates: [  0.6560098100000000,  0.3676187900000000,  0.1369122200000000 ]
  mass: 92.906380
- symbol: Nb # 24
  coordinates: [  0.6560098100000000,  0.3676187900000000,  0.3630877800000000 ]
  mass: 92.906380
- symbol: O  # 25
  coordinates: [  0.1286327100000000,  0.7809224700000000,  0.6269225500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5950320700000000,  0.7541995400000000,  0.8895206500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4039560500000000,  0.4944199000000000,  0.1356504500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9061345600000000,  0.4844811000000000,  0.3650722000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9061345600000000,  0.0155189000000000,  0.8650722000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3584459900000000,  0.6245321000000000,  0.9871795700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1285484200000000,  0.1064843300000000,  0.9956110300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1285484200000000,  0.3935156700000000,  0.4956110300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3584459900000000,  0.8754679000000000,  0.4871795700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3678719900000000,  0.8471937100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5950320700000000,  0.7458004600000000,  0.3895206500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0938654400000000,  0.5155189000000000,  0.6349278000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5950320700000000,  0.7541995400000000,  0.6104793500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1285484200000000,  0.1064843300000000,  0.5043889700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4049679300000000,  0.2541995400000000,  0.6104793500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4039560500000000,  0.0055801000000000,  0.8643495500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6321280100000000,  0.1528062900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1286327100000000,  0.7190775300000000,  0.1269225500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5960439500000000,  0.9944199000000000,  0.3643495500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4049679300000000,  0.2541995400000000,  0.8895206500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0938654400000000,  0.9844811000000000,  0.3650722000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6415540100000000,  0.1245321000000000,  0.9871795700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6415540100000000,  0.3754679000000000,  0.0128204300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1286327100000000,  0.7190775300000000,  0.3730774500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6321280100000000,  0.3471937100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4039560500000000,  0.0055801000000000,  0.6356504500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8714515800000000,  0.6064843300000000,  0.9956110300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4049679300000000,  0.2458004600000000,  0.1104793500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9061345600000000,  0.0155189000000000,  0.6349278000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4039560500000000,  0.4944199000000000,  0.3643495500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5960439500000000,  0.9944199000000000,  0.1356504500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0938654400000000,  0.5155189000000000,  0.8650722000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8714515800000000,  0.8935156700000000,  0.0043889700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4049679300000000,  0.2458004600000000,  0.3895206500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6415540100000000,  0.3754679000000000,  0.4871795700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0938654400000000,  0.9844811000000000,  0.1349278000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3678719900000000,  0.6528062900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3584459900000000,  0.8754679000000000,  0.0128204300000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5950320700000000,  0.7458004600000000,  0.1104793500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1285484200000000,  0.3935156700000000,  0.0043889700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6415540100000000,  0.1245321000000000,  0.5128204300000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.5960439500000000,  0.5055801000000000,  0.8643495500000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.8714515800000000,  0.8935156700000000,  0.4956110300000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.8714515800000000,  0.6064843300000000,  0.5043889700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.5960439500000000,  0.5055801000000000,  0.6356504500000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.8713672900000000,  0.2809224700000000,  0.8730774500000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.8713672900000000,  0.2809224700000000,  0.6269225500000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.9061345600000000,  0.4844811000000000,  0.1349278000000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.8713672900000000,  0.2190775300000000,  0.3730774500000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.1286327100000000,  0.7809224700000000,  0.8730774500000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.8713672900000000,  0.2190775300000000,  0.1269225500000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.3584459900000000,  0.6245321000000000,  0.5128204300000000 ]
  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.