mmc (194)¶

Date page updated: 2018-4-17
Space group type: P6_3/mmc (194) / -P 6c 2c
Number of formula units (Z): 2
Phonon raw data: mp-16663-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-16663/

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:
- [     5.9084730700000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.9542365300000002,     5.1168877699999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    29.6653080799999991 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0347321300000000,  0.5173660600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5173660600000000,  0.4826339400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5173660600000000,  0.0347321300000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4826339400000000,  0.9652678700000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4826339400000000,  0.5173660600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9652678700000000,  0.4826339400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8248833900000000,  0.6497667700000000,  0.6697659100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8248833900000000,  0.1751166100000000,  0.6697659100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3502332300000000,  0.1751166100000000,  0.6697659100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6497667700000000,  0.8248833900000000,  0.1697659100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1751166100000000,  0.3502332300000000,  0.3302340900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1751166100000000,  0.3502332300000000,  0.1697659100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1751166100000000,  0.8248833900000000,  0.1697659100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3502332300000000,  0.1751166100000000,  0.8302340900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8248833900000000,  0.1751166100000000,  0.8302340900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1751166100000000,  0.8248833900000000,  0.3302340900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6497667700000000,  0.8248833900000000,  0.3302340900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8248833900000000,  0.6497667700000000,  0.8302340900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1673122100000000,  0.3346244100000000,  0.5773992700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1673122100000000,  0.8326877900000000,  0.5773992700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6653755900000000,  0.8326877900000000,  0.5773992700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3346244100000000,  0.1673122100000000,  0.0773992700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8326877900000000,  0.6653755900000000,  0.4226007300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8326877900000000,  0.6653755900000000,  0.0773992700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0051563400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5051563400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9948436600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4948436600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1673122100000000,  0.3346244100000000,  0.9226007300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3346244100000000,  0.1673122100000000,  0.4226007300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8326877900000000,  0.1673122100000000,  0.4226007300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1673122100000000,  0.8326877900000000,  0.9226007300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6653755900000000,  0.8326877900000000,  0.9226007300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8326877900000000,  0.1673122100000000,  0.0773992700000000 ]
  mass: 15.999400
- symbol: Ti # 35
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7040212000000000 ]
  mass: 47.867000
- symbol: Ti # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2040212000000000 ]
  mass: 47.867000
- symbol: Ti # 37
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2959788000000000 ]
  mass: 47.867000
- symbol: Ti # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7959788000000000 ]
  mass: 47.867000
- symbol: Ti # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4456120200000000 ]
  mass: 47.867000
- symbol: Ti # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0543879800000000 ]
  mass: 47.867000
- symbol: Ti # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9456120200000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5543879800000000 ]
  mass: 47.867000
- symbol: Y  # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3731991400000000 ]
  mass: 88.905850
- symbol: Y  # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1268008600000000 ]
  mass: 88.905850
- symbol: Y  # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6268008600000000 ]
  mass: 88.905850
- symbol: Y  # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8731991400000000 ]
  mass: 88.905850
- symbol: Ba # 47
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1840681700000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8159318300000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5901877500000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0901877500000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4098122500000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9098122500000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6840681700000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3159318300000000 ]
  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

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.