R-3m (166)¶

Date page updated: 2018-4-17
Space group type: R-3m (166) / -R 3 2”
Number of formula units (Z): 3
Phonon raw data: mp-14374-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14374/

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:
- [     7.9388904100000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.9694452099999999,     6.8752807799999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.8789092499999995 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.5415972600000000,  0.4584027400000000,  0.2575136100000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.5415972600000000,  0.0831945300000000,  0.2575136100000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.9168054700000000,  0.4584027400000000,  0.2575136100000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.7498612000000000,  0.8749305900000000,  0.0758197200000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.1250694100000000,  0.8749305900000000,  0.0758197200000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.1250694100000000,  0.2501388000000000,  0.0758197200000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.2082639200000000,  0.7917360800000000,  0.5908469400000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.2082639200000000,  0.4165278700000000,  0.5908469400000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.5834721300000000,  0.7917360800000000,  0.5908469400000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.4165278700000000,  0.2082639200000000,  0.4091530600000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.7917360800000000,  0.2082639200000000,  0.4091530600000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.7917360800000000,  0.5834721300000000,  0.4091530600000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.8749305900000000,  0.1250694100000000,  0.9241802800000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.8749305900000000,  0.7498612000000000,  0.9241802800000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.2501388000000000,  0.1250694100000000,  0.9241802800000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.0831945300000000,  0.5415972600000000,  0.7424863900000001 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.4584027400000000,  0.5415972600000000,  0.7424863900000001 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.4584027400000000,  0.9168054700000000,  0.7424863900000001 ]
  mass: 14.006700
- symbol: O  # 19
  coordinates: [  0.7528269399999999,  0.8764134600000000,  0.1590454900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9138397300000000,  0.4569198800000000,  0.1742878400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5430801200000001,  0.0861602700000000,  0.1742878400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5430801200000001,  0.4569198800000000,  0.1742878400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2050564300000000,  0.7949435700000000,  0.0363209400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2050564300000000,  0.4101128400000000,  0.0363209400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5898871600000000,  0.7949435700000000,  0.0363209400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0767795000000000,  0.5383897600000001,  0.2970123900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4616102400000000,  0.5383897600000001,  0.2970123900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4616102400000000,  0.9232205000000000,  0.2970123900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1235865400000000,  0.8764134600000000,  0.1590454900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1235865400000000,  0.2471730600000000,  0.1590454900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4194936000000000,  0.2097467900000000,  0.4923788300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5805064000000000,  0.7902532100000000,  0.5076211700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2097467900000000,  0.4194936000000000,  0.5076211700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2097467900000000,  0.7902532100000000,  0.5076211700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8717231000000000,  0.1282769000000000,  0.3696542700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8717231000000000,  0.7434461700000000,  0.3696542700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2565538300000000,  0.1282769000000000,  0.3696542700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7434461700000000,  0.8717231000000000,  0.6303457300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1282769000000000,  0.8717231000000000,  0.6303457300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1282769000000000,  0.2565538300000000,  0.6303457300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7902532100000000,  0.2097467900000000,  0.4923788300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7902532100000000,  0.5805064000000000,  0.4923788300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0861602700000000,  0.5430801200000001,  0.8257121600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2471730600000000,  0.1235865400000000,  0.8409545100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8764134600000000,  0.7528269399999999,  0.8409545100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8764134600000000,  0.1235865400000000,  0.8409545100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5383897600000001,  0.4616102400000000,  0.7029876100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5383897600000001,  0.0767795000000000,  0.7029876100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9232205000000000,  0.4616102400000000,  0.7029876100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4101128400000000,  0.2050564300000000,  0.9636790600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7949435700000000,  0.2050564300000000,  0.9636790600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7949435700000000,  0.5898871600000000,  0.9636790600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4569198800000000,  0.5430801200000001,  0.8257121600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4569198800000000,  0.9138397300000000,  0.8257121600000000 ]
  mass: 15.999400
- symbol: Na # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4010718600000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9322614700000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7344051900000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2655948100000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0677385300000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5989281400000001 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 22.989769
- symbol: Rh # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 102.905500
- symbol: Rh # 65
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 102.905500
- symbol: Rh # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 102.905500
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

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.