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-24799-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-24799/
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:
- [    10.1958350699999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.0979175300000001,     8.8298521700000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.5616990200000007 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.4943294400000000,  0.9886588600000000,  0.7151363800000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.0113411400000000,  0.5056705600000000,  0.7151363800000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.4943294400000000,  0.5056705600000000,  0.7151363800000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.8390039000000000,  0.1609961000000000,  0.9515302900000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.5667883800000000,  0.1335767800000000,  0.5316295700000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.8664232200000000,  0.4332116200000000,  0.5316295700000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.5667883800000000,  0.4332116200000000,  0.5316295700000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.7665449600000001,  0.2334550400000000,  0.1350370900000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.7665449600000001,  0.5330898900000000,  0.1350370900000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.4669101100000000,  0.2334550400000000,  0.1350370900000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.8390039000000000,  0.6780078000000000,  0.9515302900000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.3219922000000000,  0.1609961000000000,  0.9515302900000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.1609961000000000,  0.3219922000000000,  0.0484697100000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.6780078000000000,  0.8390039000000000,  0.0484697100000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.1609961000000000,  0.8390039000000000,  0.0484697100000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.5056705600000000,  0.4943294400000000,  0.2848636200000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.2334550400000000,  0.4669101100000000,  0.8649629100000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.5330898900000000,  0.7665449600000001,  0.8649629100000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.2334550400000000,  0.7665449600000001,  0.8649629100000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.4332116200000000,  0.5667883800000000,  0.4683704300000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.4332116200000000,  0.8664232200000000,  0.4683704300000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.1335767800000000,  0.5667883800000000,  0.4683704300000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.5056705600000000,  0.0113411400000000,  0.2848636200000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.9886588600000000,  0.4943294400000000,  0.2848636200000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.8276627700000000,  0.6553255300000000,  0.3818030400000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.3446744700000000,  0.1723372300000000,  0.3818030400000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.8276627700000000,  0.1723372300000000,  0.3818030400000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.1723372300000000,  0.8276627700000000,  0.6181969600000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.9001217100000000,  0.8002434500000000,  0.1982962400000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.1997565500000000,  0.0998782900000000,  0.1982962400000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.9001217100000000,  0.0998782900000000,  0.1982962400000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.0998782900000000,  0.9001217100000000,  0.8017037600000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.0998782900000000,  0.1997565500000000,  0.8017037600000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.8002434500000000,  0.9001217100000000,  0.8017037600000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.1723372300000000,  0.3446744700000000,  0.6181969600000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.6553255300000000,  0.8276627700000000,  0.6181969600000000 ]
  mass: 1.007940
- symbol: B  # 37
  coordinates: [  0.9062519200000000,  0.0937480800000000,  0.9724712200000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.4270814100000000,  0.5729185900000000,  0.6941954500000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.1458371700000000,  0.5729185900000000,  0.6941954500000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.4270814100000000,  0.8541628300000000,  0.6941954500000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.7245719600000000,  0.4491439100000000,  0.2174772700000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.5508560900000000,  0.2754280400000000,  0.2174772700000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.7245719600000000,  0.2754280400000000,  0.2174772700000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.6087613700000000,  0.3912386300000000,  0.4491894000000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.6087613700000000,  0.2175227600000000,  0.4491894000000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.7824772400000000,  0.3912386300000000,  0.4491894000000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.9062519200000000,  0.8125038400000000,  0.9724712200000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.1874961600000000,  0.0937480800000000,  0.9724712200000000 ]
  mass: 10.811000
- symbol: B  # 49
  coordinates: [  0.5729185900000000,  0.4270814100000000,  0.3058045500000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.0937480800000000,  0.9062519200000000,  0.0275287800000000 ]
  mass: 10.811000
- symbol: B  # 51
  coordinates: [  0.8125038400000000,  0.9062519200000000,  0.0275287800000000 ]
  mass: 10.811000
- symbol: B  # 52
  coordinates: [  0.0937480800000000,  0.1874961600000000,  0.0275287800000000 ]
  mass: 10.811000
- symbol: B  # 53
  coordinates: [  0.3912386300000000,  0.7824772400000000,  0.5508106000000000 ]
  mass: 10.811000
- symbol: B  # 54
  coordinates: [  0.2175227600000000,  0.6087613700000000,  0.5508106000000000 ]
  mass: 10.811000
- symbol: B  # 55
  coordinates: [  0.3912386300000000,  0.6087613700000000,  0.5508106000000000 ]
  mass: 10.811000
- symbol: B  # 56
  coordinates: [  0.2754280400000000,  0.7245719600000000,  0.7825227300000001 ]
  mass: 10.811000
- symbol: B  # 57
  coordinates: [  0.2754280400000000,  0.5508560900000000,  0.7825227300000001 ]
  mass: 10.811000
- symbol: B  # 58
  coordinates: [  0.4491439100000000,  0.7245719600000000,  0.7825227300000001 ]
  mass: 10.811000
- symbol: B  # 59
  coordinates: [  0.5729185900000000,  0.1458371700000000,  0.3058045500000000 ]
  mass: 10.811000
- symbol: B  # 60
  coordinates: [  0.8541628300000000,  0.4270814100000000,  0.3058045500000000 ]
  mass: 10.811000
- symbol: B  # 61
  coordinates: [  0.2395852600000000,  0.7604147400000000,  0.6391378900000000 ]
  mass: 10.811000
- symbol: B  # 62
  coordinates: [  0.7604147400000000,  0.2395852600000000,  0.3608621100000000 ]
  mass: 10.811000
- symbol: B  # 63
  coordinates: [  0.4791705100000000,  0.2395852600000000,  0.3608621100000000 ]
  mass: 10.811000
- symbol: B  # 64
  coordinates: [  0.7604147400000000,  0.5208294900000000,  0.3608621100000000 ]
  mass: 10.811000
- symbol: B  # 65
  coordinates: [  0.0579052900000000,  0.1158105800000000,  0.8841439300000000 ]
  mass: 10.811000
- symbol: B  # 66
  coordinates: [  0.8841894200000000,  0.9420947100000000,  0.8841439300000000 ]
  mass: 10.811000
- symbol: B  # 67
  coordinates: [  0.0579052900000000,  0.9420947100000000,  0.8841439300000000 ]
  mass: 10.811000
- symbol: B  # 68
  coordinates: [  0.9420947100000000,  0.0579052900000000,  0.1158560700000000 ]
  mass: 10.811000
- symbol: B  # 69
  coordinates: [  0.9420947100000000,  0.8841894200000000,  0.1158560700000000 ]
  mass: 10.811000
- symbol: B  # 70
  coordinates: [  0.1158105800000000,  0.0579052900000000,  0.1158560700000000 ]
  mass: 10.811000
- symbol: B  # 71
  coordinates: [  0.2395852600000000,  0.4791705100000000,  0.6391378900000000 ]
  mass: 10.811000
- symbol: B  # 72
  coordinates: [  0.5208294900000000,  0.7604147400000000,  0.6391378900000000 ]
  mass: 10.811000
- symbol: Cl # 73
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 35.453000
- symbol: Cl # 74
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 35.453000
- symbol: Cl # 75
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cs # 76
  coordinates: [  0.3333333300000000,  0.1666666700000000,  0.6666666700000000 ]
  mass: 132.905452
- symbol: Cs # 77
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.6666666700000000 ]
  mass: 132.905452
- symbol: Cs # 78
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 132.905452
- symbol: Cs # 79
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 80
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 81
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 82
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 132.905452
- symbol: Cs # 83
  coordinates: [  0.1666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 132.905452
- symbol: Cs # 84
  coordinates: [  0.1666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 132.905452
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
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
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.