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-29775-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-29775/

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:
- [     9.6702063900000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.8351031999999998,     8.3746443999999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.8477309000000002 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.2975582000000000,  0.9642248700000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.0357751300000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.6666666700000000,  0.7024418000000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.7024418000000000,  0.0357751300000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.9642248700000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.3333333300000000,  0.2975582000000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.9642248700000000,  0.2975582000000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.7024418000000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.3333333300000000,  0.0357751300000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.3691084600000000,  0.3691084600000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.6308915400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.0000000000000000,  0.6308915400000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 18
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 19
  coordinates: [  0.6308915400000000,  0.6308915400000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 20
  coordinates: [  0.3691084600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 21
  coordinates: [  0.0000000000000000,  0.3691084600000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 22
  coordinates: [  0.0357751300000000,  0.7024418000000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 23
  coordinates: [  0.2975582000000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 24
  coordinates: [  0.6666666700000000,  0.9642248700000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Pd # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 106.420000
- symbol: Pd # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 106.420000
- symbol: Pd # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 106.420000
- symbol: Pd # 28
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 106.420000
- symbol: Pd # 29
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 106.420000
- symbol: Pd # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 106.420000
- symbol: O  # 31
  coordinates: [  0.5082749800000000,  0.1483443300000000,  0.4329060600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8516556700000000,  0.3599306500000000,  0.4329060600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6400693500000000,  0.4917250200000000,  0.4329060600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8150109900000000,  0.8416083100000000,  0.4004272800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1583916900000000,  0.9734026800000000,  0.4004272800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0265973200000000,  0.1849890100000000,  0.4004272800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4917250200000000,  0.8516556700000000,  0.5670939400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1483443300000000,  0.6400693500000000,  0.5670939400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3599306500000000,  0.5082749800000000,  0.5670939400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1849890100000000,  0.1583916900000000,  0.5995727199999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8416083100000000,  0.0265973200000000,  0.5995727199999999 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9734026800000000,  0.8150109900000000,  0.5995727199999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1749416400000000,  0.4816776600000000,  0.7662393900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5183223400000000,  0.6932639800000000,  0.7662393900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3067360200000000,  0.8250583600000000,  0.7662393900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4816776600000000,  0.1749416400000000,  0.7337606100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8250583600000000,  0.3067360200000000,  0.7337606100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6932639800000000,  0.5183223400000000,  0.7337606100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1583916900000000,  0.1849890100000000,  0.9004272800000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8150109900000000,  0.9734026800000000,  0.9004272800000001 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0265973200000000,  0.8416083100000000,  0.9004272800000001 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8516556700000000,  0.4917250200000000,  0.9329060600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5082749800000000,  0.3599306500000000,  0.9329060600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6400693500000000,  0.1483443300000000,  0.9329060600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8416083100000000,  0.8150109900000000,  0.0995727200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1849890100000000,  0.0265973200000000,  0.0995727200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9734026800000000,  0.1583916900000000,  0.0995727200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1483443300000000,  0.5082749800000000,  0.0670939400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4917250200000000,  0.6400693500000000,  0.0670939400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3599306500000000,  0.8516556700000000,  0.0670939400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8250583600000000,  0.5183223400000000,  0.2337606100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4816776600000000,  0.3067360200000000,  0.2337606100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6932639800000000,  0.1749416400000000,  0.2337606100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5183223400000000,  0.8250583600000000,  0.2662393900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.1749416400000000,  0.6932639800000000,  0.2662393900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3067360200000000,  0.4816776600000000,  0.2662393900000000 ]
  mass: 15.999400
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.