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-15515-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15515/
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:
- [    18.6089053600000014,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.4257838400000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.8859377800000008 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.5318707800000000,  0.0121131300000000,  0.9970148200000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.4681292200000000,  0.9878868700000000,  0.4970148200000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.0318707800000000,  0.4878868700000000,  0.9970148200000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.9681292200000000,  0.5121131300000000,  0.4970148200000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.5364075699999999,  0.4501542400000000,  0.6757880500000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.4635924300000000,  0.5498457600000000,  0.1757880500000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.0364075700000000,  0.0498457600000000,  0.6757880500000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.9635924300000001,  0.9501542400000000,  0.1757880500000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.5550964800000000,  0.2138389800000000,  0.2266212200000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.4449035200000000,  0.7861610200000000,  0.7266212200000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.0550964800000000,  0.2861610200000000,  0.2266212200000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.9449035200000000,  0.7138389800000000,  0.7266212200000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.5581212800000001,  0.4684886300000000,  0.0024893100000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.4418787200000000,  0.5315113700000000,  0.5024893100000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.0581212800000000,  0.0315113700000000,  0.0024893100000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.9418787199999999,  0.9684886300000000,  0.5024893100000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.5759496100000000,  0.9263082700000000,  0.6566841200000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.4240503900000000,  0.0736917300000000,  0.1566841200000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.3067403900000000,  0.0399941300000000,  0.5232686100000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.9240503900000000,  0.4263082700000000,  0.1566841200000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.5696133799999999,  0.6630845100000000,  0.4506014700000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.4303866200000000,  0.3369154900000000,  0.9506014699999999 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.0696133800000000,  0.8369154900000000,  0.4506014700000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.9303866200000001,  0.1630845100000000,  0.9506014699999999 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.6935189100000000,  0.7020786600000000,  0.8001805200000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.3064810900000000,  0.2979213400000000,  0.3001805200000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.1935189100000000,  0.7979213400000000,  0.8001805200000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.8064810900000000,  0.2020786600000000,  0.3001805200000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.6932596100000000,  0.9600058700000000,  0.0232686100000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.7841293200000000,  0.9985475000000000,  0.5295463100000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.1932596100000000,  0.5399941300000000,  0.0232686100000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.8067403900000000,  0.4600058700000000,  0.5232686100000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.6765107400000000,  0.0488466200000000,  0.3698550600000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.3234892600000000,  0.9511533800000000,  0.8698550600000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.1765107400000000,  0.4511533800000000,  0.3698550600000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.8234892600000000,  0.5488466200000000,  0.8698550600000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.6806798500000000,  0.3132194700000000,  0.5761188699999999 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.3193201500000000,  0.6867805299999999,  0.0761188700000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.1806798500000000,  0.1867805300000000,  0.5761188699999999 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.8193201500000000,  0.8132194700000001,  0.0761188700000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7117058800000000,  0.5269000300000000,  0.3496969800000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.2882941200000000,  0.4730999700000000,  0.8496969800000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.2117058800000000,  0.9730999700000000,  0.3496969800000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.7882941200000000,  0.0269000300000000,  0.8496969800000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.7158706800000000,  0.4985475000000000,  0.0295463100000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.2841293200000000,  0.5014525000000000,  0.5295463100000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.2158706800000000,  0.0014525000000000,  0.0295463100000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.0759496100000000,  0.5736917300000000,  0.6566841200000000 ]
  mass: 18.998403
- symbol: Na # 49
  coordinates: [  0.8140287400000000,  0.2425332100000000,  0.0642581200000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.5666155600000000,  0.2351179100000000,  0.4627851200000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.4333844400000000,  0.7648820900000000,  0.9627851200000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.0666155600000000,  0.2648820900000000,  0.4627851200000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.9333844400000000,  0.7351179100000000,  0.9627851200000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.6859712600000000,  0.7425332100000001,  0.5642581200000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.3140287400000000,  0.2574667900000000,  0.0642581200000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.1859712600000000,  0.7574667899999999,  0.5642581200000000 ]
  mass: 22.989769
- symbol: Al # 57
  coordinates: [  0.7435231400000000,  0.2530523000000000,  0.4373650600000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.5071233200000000,  0.7287451800000000,  0.5889243700000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.4928766800000000,  0.2712548200000000,  0.0889243700000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.0071233200000000,  0.7712548200000000,  0.5889243700000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.9928766800000000,  0.2287451800000000,  0.0889243700000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.2564768600000000,  0.7469477000000000,  0.9373650600000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.2435231400000000,  0.2469477000000000,  0.4373650600000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.7564768600000000,  0.7530523000000000,  0.9373650600000000 ]
  mass: 26.981539
- symbol: Ba # 65
  coordinates: [  0.8613538200000000,  0.7349984200000000,  0.3296541700000000 ]
  mass: 137.327000
- symbol: Ba # 66
  coordinates: [  0.1386461800000000,  0.2650015800000000,  0.8296541700000000 ]
  mass: 137.327000
- symbol: Ba # 67
  coordinates: [  0.3613538200000000,  0.7650015800000000,  0.3296541700000000 ]
  mass: 137.327000
- symbol: Ba # 68
  coordinates: [  0.6386461800000000,  0.2349984200000000,  0.8296541700000000 ]
  mass: 137.327000
- symbol: Ba # 69
  coordinates: [  0.8894604600000000,  0.2401433100000000,  0.6976978100000000 ]
  mass: 137.327000
- symbol: Ba # 70
  coordinates: [  0.6105395400000000,  0.7401433100000000,  0.1976978100000000 ]
  mass: 137.327000
- symbol: Ba # 71
  coordinates: [  0.3894604600000000,  0.2598566900000000,  0.6976978100000000 ]
  mass: 137.327000
- symbol: Ba # 72
  coordinates: [  0.1105395400000000,  0.7598566900000000,  0.1976978100000000 ]
  mass: 137.327000
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
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.