Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-23883-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23883/

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:
- [     4.4296231199999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.7945034000000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.0567176600000003 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.4675246200000000,  0.8136949700000000,  0.7727962800000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.4675246200000000,  0.6863050300000000,  0.2727962800000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.0324753800000000,  0.3136949700000000,  0.7727962800000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5324753800000001,  0.1863050300000000,  0.2272037200000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.0324753800000000,  0.1863050300000000,  0.2727962800000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.5324753800000001,  0.3136949700000000,  0.7272037200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.9675246199999999,  0.6863050300000000,  0.2272037200000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.9675246199999999,  0.8136949700000000,  0.7272037200000000 ]
  mass: 1.007940
- symbol: Be # 9
  coordinates: [  0.7781877300000000,  0.7351373600000000,  0.5689522400000000 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.2781877300000000,  0.7648626400000000,  0.4310477600000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.2218122700000000,  0.2351373600000000,  0.9310477600000000 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.2606815500000000,  0.4989983000000000,  0.8109711500000000 ]
  mass: 9.012182
- symbol: Be # 13
  coordinates: [  0.2218122700000000,  0.2648626400000000,  0.4310477600000000 ]
  mass: 9.012182
- symbol: Be # 14
  coordinates: [  0.7218122700000000,  0.2351373600000000,  0.5689522400000000 ]
  mass: 9.012182
- symbol: Be # 15
  coordinates: [  0.7781877300000000,  0.7648626400000000,  0.0689522400000000 ]
  mass: 9.012182
- symbol: Be # 16
  coordinates: [  0.2781877300000000,  0.7351373600000000,  0.9310477600000000 ]
  mass: 9.012182
- symbol: Be # 17
  coordinates: [  0.7606815500000000,  0.0010017000000000,  0.1890288500000000 ]
  mass: 9.012182
- symbol: Be # 18
  coordinates: [  0.7393184500000000,  0.9989983000000000,  0.6890288500000000 ]
  mass: 9.012182
- symbol: Be # 19
  coordinates: [  0.2393184500000000,  0.5010017000000000,  0.3109711500000000 ]
  mass: 9.012182
- symbol: Be # 20
  coordinates: [  0.7393184500000000,  0.5010017000000000,  0.1890288500000000 ]
  mass: 9.012182
- symbol: Be # 21
  coordinates: [  0.2393184500000000,  0.9989983000000000,  0.8109711500000000 ]
  mass: 9.012182
- symbol: Be # 22
  coordinates: [  0.2606815500000000,  0.0010017000000000,  0.3109711500000000 ]
  mass: 9.012182
- symbol: Be # 23
  coordinates: [  0.7218122700000000,  0.2648626400000000,  0.0689522400000000 ]
  mass: 9.012182
- symbol: Be # 24
  coordinates: [  0.7606815500000000,  0.4989983000000000,  0.6890288500000000 ]
  mass: 9.012182
- symbol: B  # 25
  coordinates: [  0.7741980600000000,  0.6044193500000000,  0.8939668000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.2741980600000000,  0.6044193500000000,  0.6060332000000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.7741980600000000,  0.8955806500000000,  0.3939668000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.7258019400000000,  0.1044193500000000,  0.8939668000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.2258019400000000,  0.3955806500000000,  0.1060332000000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.7258019400000000,  0.3955806500000000,  0.3939668000000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.2258019400000000,  0.1044193500000000,  0.6060332000000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.2741980600000000,  0.8955806500000000,  0.1060332000000000 ]
  mass: 10.811000
- symbol: O  # 33
  coordinates: [  0.1187434500000000,  0.5344603500000000,  0.6869245100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0843084100000000,  0.9021115900000000,  0.3981452000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4156915900000000,  0.0978884100000000,  0.8981452000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9156915900000000,  0.4021115900000000,  0.1018548000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4156915900000000,  0.4021115900000000,  0.3981452000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9156915900000000,  0.0978884100000000,  0.6018548000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5843084100000000,  0.9021115900000000,  0.1018548000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0843084100000000,  0.5978884100000000,  0.8981452000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1184546500000000,  0.6873485400000000,  0.5338659800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6184546500000000,  0.8126514600000000,  0.4661340200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8815453500000000,  0.1873485400000000,  0.9661340200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3815453500000000,  0.3126514600000000,  0.0338659800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5843084100000000,  0.5978884100000000,  0.6018548000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3815453500000000,  0.1873485400000000,  0.5338659800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1184546500000000,  0.8126514600000000,  0.0338659800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6184546500000000,  0.6873485400000000,  0.9661340200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8815453500000000,  0.3126514600000000,  0.4661340200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2929067900000000,  0.6650244100000000,  0.3220870700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2070932100000000,  0.3349755900000000,  0.8220870700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7070932100000000,  0.1650244100000000,  0.1779129300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2070932100000000,  0.1650244100000000,  0.3220870700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7070932100000000,  0.3349755900000000,  0.6779129300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7929067900000000,  0.6650244100000000,  0.1779129300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2929067900000000,  0.8349755900000000,  0.8220870700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6187434500000000,  0.5344603500000000,  0.8130754900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1187434500000000,  0.9655396500000000,  0.1869245100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3812565500000000,  0.0344603500000000,  0.6869245100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8812565500000000,  0.4655396500000000,  0.3130754900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3812565500000000,  0.4655396500000000,  0.1869245100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8812565500000000,  0.0344603500000000,  0.8130754900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6187434500000000,  0.9655396500000000,  0.3130754900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7929067900000000,  0.8349755900000000,  0.6779129300000000 ]
  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

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.