R32 (155)¶

Date page updated: 2018-4-17
Space group type: R32 (155) / R 3 2”
Number of formula units (Z): 3
Phonon raw data: mp-10348-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-10348/

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:
- [     9.8319951600000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.9159975800000000,     8.5147575799999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.9198765900000003 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.7829999800000000,  0.1163333200000000,  0.6666666700000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.3333333300000000,  0.2170000200000000,  0.6666666700000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2170000200000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.4496666500000000,  0.4496666500000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.0000000000000000,  0.5503333500000001,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.8836666800000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1163333200000000,  0.7829999800000000,  0.3333333300000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6666666700000000,  0.8836666800000000,  0.3333333300000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.5503333500000001,  0.0000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: O  # 13
  coordinates: [  0.5258278400000000,  0.1924945100000000,  0.3333333300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0762853900000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3333333300000000,  0.0762853900000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9237146100000000,  0.2570479400000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2123213500000000,  0.1914467400000000,  0.3182898500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8085532600000001,  0.0208746100000000,  0.3182898500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9791253900000000,  0.7876786500000000,  0.3182898500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0208746100000000,  0.8085532600000001,  0.6817101500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1914467400000000,  0.2123213500000000,  0.6817101500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7876786500000000,  0.9791253900000000,  0.6817101500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8075054900000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3333333300000000,  0.8075054900000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1924945100000000,  0.5258278400000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7429520600000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.4096187200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5903812800000000,  0.5903812800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8789880100000000,  0.5247800700000000,  0.6516231800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4752199300000000,  0.3542079400000000,  0.6516231800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6457920600000000,  0.1210119900000000,  0.6516231800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6875412700000000,  0.1418866000000000,  0.0150434800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8581134000000000,  0.5456546799999999,  0.0150434800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4543453200000000,  0.3124587300000000,  0.0150434800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4741721600000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0000000000000000,  0.1408388300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8591611700000000,  0.8591611700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4096187200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6666666700000000,  0.7429520600000000,  0.3333333300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2570479400000000,  0.9237146100000000,  0.3333333300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5456546799999999,  0.8581134000000000,  0.9849565200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1418866000000000,  0.6875412700000000,  0.9849565200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3124587300000000,  0.4543453200000000,  0.9849565200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3542079400000000,  0.4752199300000000,  0.3483768200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5247800700000000,  0.8789880100000000,  0.3483768200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1210119900000000,  0.6457920600000000,  0.3483768200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1408388300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6666666700000000,  0.4741721600000000,  0.3333333300000000 ]
  mass: 15.999400
- symbol: Sc # 49
  coordinates: [  0.5486014600000000,  0.5486014600000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 50
  coordinates: [  0.0000000000000000,  0.4513985400000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 51
  coordinates: [  0.4513985400000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 52
  coordinates: [  0.2152681300000000,  0.8819347900000000,  0.8333333300000000 ]
  mass: 44.955912
- symbol: Sc # 53
  coordinates: [  0.6666666700000000,  0.7847318700000000,  0.8333333300000000 ]
  mass: 44.955912
- symbol: Sc # 54
  coordinates: [  0.1180652100000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 44.955912
- symbol: Sc # 55
  coordinates: [  0.8819347900000000,  0.2152681300000000,  0.1666666700000000 ]
  mass: 44.955912
- symbol: Sc # 56
  coordinates: [  0.3333333300000000,  0.1180652100000000,  0.1666666700000000 ]
  mass: 44.955912
- symbol: Sc # 57
  coordinates: [  0.7847318700000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 44.955912
- symbol: La # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 138.905470
- symbol: La # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 138.905470
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

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.