Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 8
Phonon raw data: mp-15865-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15865/

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:
- [    13.7112156499999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.8041075199999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.2808793099999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2566096100000000,  0.5314499300000000,  0.6054765800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0986061300000000,  0.3173339600000000,  0.2132995000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4013938700000000,  0.8173339600000000,  0.7132995000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5986061300000000,  0.1826660400000000,  0.2132995000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1025360300000000,  0.6857497900000000,  0.7520030900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8974639700000000,  0.3142502100000000,  0.2520030900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6025360300000000,  0.8142502100000000,  0.7520030900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3974639700000000,  0.1857497900000000,  0.2520030900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2418893900000000,  0.9507290100000000,  0.8699491700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7581106100000000,  0.0492709900000000,  0.3699491700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7418893900000000,  0.5492709900000000,  0.8699491700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2581106100000000,  0.4507290100000000,  0.3699491700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2433903900000000,  0.0314499300000000,  0.1054765800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7566096100000000,  0.9685500700000000,  0.6054765800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7433903900000000,  0.4685500700000000,  0.1054765800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9013938700000000,  0.6826660400000000,  0.7132995000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3865393100000000,  0.1959407900000000,  0.9581648800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6134606900000000,  0.8040592100000000,  0.4581648800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8865393100000000,  0.3040592100000000,  0.9581648800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9905167400000000,  0.9668253999999999,  0.8564171300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3884432700000000,  0.7993750800000000,  0.0156954400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6115567300000000,  0.2006249200000000,  0.5156954400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8884432700000000,  0.7006249200000000,  0.0156954400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1115567300000000,  0.2993750800000000,  0.5156954400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4848353200000000,  0.4841149800000000,  0.1201057200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5151646800000000,  0.5158850200000000,  0.6201057200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9848353200000000,  0.0158850200000000,  0.1201057200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0151646800000000,  0.9841149800000000,  0.6201057200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5094832600000000,  0.4668254000000000,  0.3564171300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4905167400000000,  0.5331746000000001,  0.8564171300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0094832600000000,  0.0331746000000000,  0.3564171300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1134606900000000,  0.6959407900000000,  0.4581648800000000 ]
  mass: 15.999400
- symbol: F  # 33
  coordinates: [  0.2757784900000000,  0.4669048300000000,  0.1105372400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.7242215100000000,  0.5330951700000000,  0.6105372400000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.7757784900000000,  0.0330951700000000,  0.1105372400000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.2242215100000000,  0.9669048300000000,  0.6105372400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.2247486900000000,  0.0388134200000000,  0.3611340100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7752513100000000,  0.9611865800000000,  0.8611340100000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.7247486900000000,  0.4611865800000000,  0.3611340100000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.2752513100000000,  0.5388134200000000,  0.8611340100000000 ]
  mass: 18.998403
- symbol: Sc # 41
  coordinates: [  0.1117817700000000,  0.9936464400000000,  0.4823597100000000 ]
  mass: 44.955912
- symbol: Sc # 42
  coordinates: [  0.3882182300000000,  0.4936464400000000,  0.9823597100000000 ]
  mass: 44.955912
- symbol: Sc # 43
  coordinates: [  0.6117817700000000,  0.5063535600000000,  0.4823597100000000 ]
  mass: 44.955912
- symbol: Sc # 44
  coordinates: [  0.8882182300000000,  0.0063535600000000,  0.9823597100000000 ]
  mass: 44.955912
- symbol: Sc # 45
  coordinates: [  0.2462339600000000,  0.2507803200000000,  0.2318492200000000 ]
  mass: 44.955912
- symbol: Sc # 46
  coordinates: [  0.7537660400000000,  0.7492196800000001,  0.7318492200000000 ]
  mass: 44.955912
- symbol: Sc # 47
  coordinates: [  0.7462339600000000,  0.2492196800000000,  0.2318492200000000 ]
  mass: 44.955912
- symbol: Sc # 48
  coordinates: [  0.2537660400000000,  0.7507803199999999,  0.7318492200000000 ]
  mass: 44.955912
- symbol: As # 49
  coordinates: [  0.3172797200000000,  0.9966373800000000,  0.9860165400000001 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.5010804000000000,  0.6763137299999999,  0.7337237400000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.9989196000000000,  0.1763137300000000,  0.2337237400000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.0010804000000000,  0.8236862700000001,  0.7337237400000000 ]
  mass: 74.921600
- symbol: As # 53
  coordinates: [  0.4989196000000000,  0.3236862700000000,  0.2337237400000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.1827202800000000,  0.4966373800000000,  0.4860165400000000 ]
  mass: 74.921600
- symbol: As # 55
  coordinates: [  0.8172797200000000,  0.5033626200000000,  0.9860165400000001 ]
  mass: 74.921600
- symbol: As # 56
  coordinates: [  0.6827202800000000,  0.0033626200000000,  0.4860165400000000 ]
  mass: 74.921600
- symbol: Rb # 57
  coordinates: [  0.3934002700000000,  0.1999418400000000,  0.5393151600000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.6065997300000000,  0.8000581600000000,  0.0393151600000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.8934002700000000,  0.3000581600000000,  0.5393151600000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.1065997300000000,  0.6999418400000000,  0.0393151600000000 ]
  mass: 85.467800
- symbol: Rb # 61
  coordinates: [  0.1251657400000000,  0.2710631100000000,  0.7811528800000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.8748342600000000,  0.7289368899999999,  0.2811528800000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.6251657400000000,  0.2289368900000000,  0.7811528800000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.3748342600000000,  0.7710631100000001,  0.2811528800000000 ]
  mass: 85.467800
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.