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-14722-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14722/
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:
- [    18.2429112899999986,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.3044127899999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.4008109399999995 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.1797952000000000,  0.9695241700000000,  0.1728280900000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.8202048000000000,  0.0304758300000000,  0.6728280900000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.6797952000000000,  0.5304758300000000,  0.1728280900000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.3202048000000000,  0.4695241700000000,  0.6728280900000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.0753584800000000,  0.0526253700000000,  0.4657347000000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.9246415200000000,  0.9473746300000000,  0.9657346999999999 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.5753584800000000,  0.4473746300000000,  0.4657347000000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.4246415200000000,  0.5526253700000000,  0.9657346999999999 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.2095107100000000,  0.4818231900000000,  0.1485388700000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.7904892900000000,  0.5181768100000000,  0.6485388700000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.7095107100000000,  0.0181768100000000,  0.1485388700000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.2904892900000000,  0.9818231900000000,  0.6485388700000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.4314316500000000,  0.8301408300000001,  0.7500030700000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.5685683499999999,  0.1698591700000000,  0.2500030700000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.9314316500000001,  0.6698591699999999,  0.7500030700000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.0685683500000000,  0.3301408300000000,  0.2500030700000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.3111574600000000,  0.8111304600000000,  0.1027012500000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.0576562600000000,  0.8113958300000000,  0.0383148400000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.6888425400000000,  0.1888695400000000,  0.6027012500000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.1888425400000000,  0.3111304600000000,  0.6027012500000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.4617787100000000,  0.0376934100000000,  0.9936546400000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.5382212900000000,  0.9623065900000000,  0.4936546400000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.9617787100000000,  0.4623065900000000,  0.9936546400000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.0382212900000000,  0.5376934100000000,  0.4936546400000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.2100351900000000,  0.5038836000000000,  0.8411637900000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.7899648100000000,  0.4961164000000000,  0.3411637900000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.7100351900000000,  0.9961164000000000,  0.8411637900000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2899648100000000,  0.0038836000000000,  0.3411637900000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.1829892000000000,  0.6965051000000000,  0.3908250000000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.8170108000000000,  0.3034949000000000,  0.8908250000000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.6829892000000000,  0.8034949000000000,  0.3908250000000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.3170108000000000,  0.1965051000000000,  0.8908250000000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1898634100000000,  0.0302350900000000,  0.8263952000000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.8101365900000000,  0.9697649100000000,  0.3263952000000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.6898634100000000,  0.4697649100000000,  0.8263952000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.3101365900000000,  0.5302350900000000,  0.3263952000000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0603961300000000,  0.5239228500000001,  0.8160154100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.9396038700000000,  0.4760771500000000,  0.3160154100000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.5603961300000000,  0.9760771499999999,  0.8160154100000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.4396038700000000,  0.0239228500000000,  0.3160154100000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.4638316800000000,  0.4907767500000000,  0.2960804000000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.5361683200000000,  0.5092232500000000,  0.7960804000000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.9638316800000000,  0.0092232500000000,  0.2960804000000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.0361683200000000,  0.9907767500000000,  0.7960804000000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.4423437400000000,  0.3113958300000000,  0.5383148400000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.5576562600000000,  0.6886041700000000,  0.0383148400000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.9423437400000000,  0.1886041700000000,  0.5383148400000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8111574600000000,  0.6888695400000000,  0.1027012500000000 ]
  mass: 18.998403
- symbol: Na # 49
  coordinates: [  0.3131370000000000,  0.7552489600000000,  0.8683740700000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.6868630000000000,  0.2447510400000000,  0.3683740700000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.8131370000000000,  0.7447510400000000,  0.8683740700000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.1868630000000000,  0.2552489600000000,  0.3683740700000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.4332508300000000,  0.2625016800000000,  0.7727738000000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.5667491700000000,  0.7374983200000000,  0.2727738000000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.9332508300000000,  0.2374983200000000,  0.7727738000000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.0667491700000000,  0.7625016800000000,  0.2727738000000000 ]
  mass: 22.989769
- symbol: Al # 57
  coordinates: [  0.9940303100000000,  0.7377457300000000,  0.8983077400000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.0059696900000000,  0.2622542700000000,  0.3983077400000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.4940303100000000,  0.7622542700000000,  0.8983077400000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.5059696900000000,  0.2377457300000000,  0.3983077400000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.2539406400000000,  0.2514846600000000,  0.7421759800000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.7460593599999999,  0.7485153400000000,  0.2421759800000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.7539406400000001,  0.2485153400000000,  0.7421759800000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.2460593600000000,  0.7514846600000000,  0.2421759800000000 ]
  mass: 26.981539
- symbol: Sr # 65
  coordinates: [  0.1339837100000000,  0.7525328400000000,  0.6399674100000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.8660162900000000,  0.2474671600000000,  0.1399674100000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.6339837100000000,  0.7474671600000000,  0.6399674100000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.3660162900000000,  0.2525328400000000,  0.1399674100000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.3851513200000000,  0.7528541300000000,  0.5023457900000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.6148486800000000,  0.2471458700000000,  0.0023457900000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.8851513200000000,  0.7471458700000000,  0.5023457900000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.1148486800000000,  0.2528541300000000,  0.0023457900000000 ]
  mass: 87.620000
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.