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-21801-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-21801/

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:
- [     6.8115715400000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.0041269400000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.7161352500000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9565223000000000,  0.3567589000000000,  0.5684241500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4565223000000000,  0.1432411000000000,  0.4315758500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0434777000000000,  0.8567589000000000,  0.9315758500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5434777000000000,  0.6432411000000000,  0.0684241500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0434777000000000,  0.6432411000000000,  0.4315758500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5434777000000000,  0.8567589000000000,  0.5684241500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9565223000000000,  0.1432411000000000,  0.0684241500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4565223000000000,  0.3567589000000000,  0.9315758500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5378717400000000,  0.3982933700000000,  0.1572176900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0378717400000000,  0.1017066300000000,  0.8427823100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4621282600000000,  0.8982933700000000,  0.3427823100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9621282600000000,  0.6017066300000000,  0.6572176900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4621282600000000,  0.6017066300000000,  0.8427823100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9621282600000000,  0.8982933700000000,  0.1572176900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5378717400000000,  0.1017066300000000,  0.6572176900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0378717400000000,  0.3982933700000000,  0.3427823100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8788689700000000,  0.4869532000000000,  0.8997728300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3788689700000000,  0.0130468000000000,  0.1002271700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1211310300000000,  0.9869532000000000,  0.6002271700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6211310300000000,  0.5130468000000000,  0.3997728300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1211310300000000,  0.5130468000000000,  0.1002271700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6211310300000000,  0.9869532000000000,  0.8997728300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8788689700000000,  0.0130468000000000,  0.3997728300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3788689700000000,  0.4869532000000000,  0.6002271700000000 ]
  mass: 15.999400
- symbol: Rb # 25
  coordinates: [  0.9532016400000000,  0.3795025100000000,  0.2018672300000000 ]
  mass: 85.467800
- symbol: Rb # 26
  coordinates: [  0.4532016400000000,  0.1204974900000000,  0.7981327700000000 ]
  mass: 85.467800
- symbol: Rb # 27
  coordinates: [  0.0467983600000000,  0.8795025100000000,  0.2981327700000000 ]
  mass: 85.467800
- symbol: Rb # 28
  coordinates: [  0.5467983600000000,  0.6204974900000000,  0.7018672300000000 ]
  mass: 85.467800
- symbol: Rb # 29
  coordinates: [  0.0467983600000000,  0.6204974900000000,  0.7981327700000000 ]
  mass: 85.467800
- symbol: Rb # 30
  coordinates: [  0.5467983600000000,  0.8795025100000000,  0.2018672300000000 ]
  mass: 85.467800
- symbol: Rb # 31
  coordinates: [  0.9532016400000000,  0.1204974900000000,  0.7018672300000000 ]
  mass: 85.467800
- symbol: Rb # 32
  coordinates: [  0.4532016400000000,  0.3795025100000000,  0.2981327700000000 ]
  mass: 85.467800
- symbol: Rb # 33
  coordinates: [  0.7698406100000000,  0.1906488100000000,  0.9432762000000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.2698406100000000,  0.3093511900000000,  0.0567238000000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.2301593900000000,  0.6906488100000000,  0.5567238000000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.7301593900000000,  0.8093511900000000,  0.4432762000000000 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.2301593900000000,  0.8093511900000000,  0.0567238000000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.7301593900000000,  0.6906488100000000,  0.9432762000000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.7698406100000000,  0.3093511900000000,  0.4432762000000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.2698406100000000,  0.1906488100000000,  0.5567238000000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.7507375100000000,  0.0563048000000000,  0.5349468100000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.2507375100000000,  0.4436952000000000,  0.4650531900000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.2492624900000000,  0.5563048000000000,  0.9650531900000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.7492624900000000,  0.9436952000000000,  0.0349468100000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.2492624900000000,  0.9436952000000000,  0.4650531900000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.7492624900000000,  0.5563048000000000,  0.5349468100000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.7507375100000000,  0.4436952000000000,  0.0349468100000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.2507375100000000,  0.0563048000000000,  0.9650531900000000 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.6271459200000000,  0.1693923000000000,  0.1543939700000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.1271459200000000,  0.3306077000000000,  0.8456060300000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.3728540800000000,  0.6693923000000001,  0.3456060300000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.8728540800000000,  0.8306076999999999,  0.6543939700000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.3728540800000000,  0.8306076999999999,  0.8456060300000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.8728540800000000,  0.6693923000000001,  0.1543939700000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.6271459200000000,  0.3306077000000000,  0.6543939700000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.1271459200000000,  0.1693923000000000,  0.3456060300000000 ]
  mass: 85.467800
- symbol: Pb # 57
  coordinates: [  0.6102155100000000,  0.0611944700000000,  0.3477291800000000 ]
  mass: 207.200000
- symbol: Pb # 58
  coordinates: [  0.1102155100000000,  0.4388055300000000,  0.6522708200000000 ]
  mass: 207.200000
- symbol: Pb # 59
  coordinates: [  0.3897844900000000,  0.5611944700000000,  0.1522708200000000 ]
  mass: 207.200000
- symbol: Pb # 60
  coordinates: [  0.8897844900000000,  0.9388055300000000,  0.8477291800000000 ]
  mass: 207.200000
- symbol: Pb # 61
  coordinates: [  0.3897844900000000,  0.9388055300000000,  0.6522708200000000 ]
  mass: 207.200000
- symbol: Pb # 62
  coordinates: [  0.8897844900000000,  0.5611944700000000,  0.3477291800000000 ]
  mass: 207.200000
- symbol: Pb # 63
  coordinates: [  0.6102155100000000,  0.4388055300000000,  0.8477291800000000 ]
  mass: 207.200000
- symbol: Pb # 64
  coordinates: [  0.1102155100000000,  0.0611944700000000,  0.1522708200000000 ]
  mass: 207.200000
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.