R-3c (167)¶

Date page updated: 2018-4-17
Space group type: R-3c (167) / -R 3 2”c
Number of formula units (Z): 6
Phonon raw data: mp-17829-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17829/

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:
- [     9.7468304799999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.8734152300000000,     8.4410027999999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3957664699999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4850520500000000,  0.3101083200000000,  0.7244839300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6898916800000000,  0.1749437300000000,  0.7244839300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8250562700000000,  0.5149479500000000,  0.7244839300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1749437300000000,  0.6898916800000000,  0.7755160700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3101083200000000,  0.4850520500000000,  0.7755160700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5149479500000000,  0.8250562700000000,  0.7755160700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8482812900000000,  0.3565583500000000,  0.9421827400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6434416500000000,  0.4917229300000000,  0.9421827400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5082770700000000,  0.1517187100000000,  0.9421827400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1583896000000000,  0.9767749900000000,  0.8911506000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8183853800000001,  0.8416104000000000,  0.8911506000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0232250100000000,  0.1816146200000000,  0.8911506000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1517187100000000,  0.6434416500000000,  0.0578172600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3565583500000000,  0.5082770700000000,  0.0578172600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4917229300000000,  0.8482812900000000,  0.0578172600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8416104000000000,  0.0232250100000000,  0.1088494000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9767749900000000,  0.8183853800000001,  0.1088494000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1816146200000000,  0.1583896000000000,  0.1088494000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5149479500000000,  0.6898916800000000,  0.2755160700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3101083200000000,  0.8250562700000000,  0.2755160700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1749437300000000,  0.4850520500000000,  0.2755160700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8250562700000000,  0.3101083200000000,  0.2244839300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4850520500000000,  0.1749437300000000,  0.2244839300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6898916800000000,  0.5149479500000000,  0.2244839300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8183853800000001,  0.9767749900000000,  0.3911506000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0232250100000000,  0.8416104000000000,  0.3911506000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1583896000000000,  0.1816146200000000,  0.3911506000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5082770700000000,  0.3565583500000000,  0.4421827400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6434416500000000,  0.1517187100000000,  0.4421827400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8482812900000000,  0.4917229300000000,  0.4421827400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1816146200000000,  0.0232250100000000,  0.6088494000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9767749900000000,  0.1583896000000000,  0.6088494000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8416104000000000,  0.8183853800000001,  0.6088494000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4917229300000000,  0.6434416500000000,  0.5578172600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1517187100000000,  0.5082770700000000,  0.5578172600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3565583500000000,  0.8482812900000000,  0.5578172600000000 ]
  mass: 15.999400
- symbol: Sr # 37
  coordinates: [  0.6307237600000000,  0.6307237600000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.0000000000000000,  0.3692762400000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.3692762400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.7026095700000000,  0.0359429000000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 41
  coordinates: [  0.9640571000000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.3333333300000000,  0.2973904300000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.2973904300000000,  0.9640571000000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.6666666700000000,  0.7026095700000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.0359429000000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.3692762400000000,  0.3692762400000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.6307237600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.0000000000000000,  0.6307237600000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.9640571000000000,  0.2973904300000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.3333333300000000,  0.0359429000000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.7026095700000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.0359429000000000,  0.7026095700000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.2973904300000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.6666666700000000,  0.9640571000000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Rh # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 102.905500
- symbol: Rh # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 102.905500
- symbol: Rh # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 102.905500
- symbol: Rh # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 102.905500
- symbol: Rh # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 102.905500
- symbol: Rh # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 102.905500
- symbol: Sm # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 150.360000
- symbol: Sm # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 150.360000
- symbol: Sm # 63
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 150.360000
- symbol: Sm # 64
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 150.360000
- symbol: Sm # 65
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 66
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 150.360000
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.