R-3 (148)¶

Date page updated: 2018-4-17
Space group type: R-3 (148) / -R 3
Number of formula units (Z): 18
Phonon raw data: mp-27265-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-27265/

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:
- [    13.6365439899999998,    -0.0000000200000000,     0.0000000000000000 ] # a
- [    -6.8182719799999996,    11.8095935300000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.4124848600000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2409640200000000,  0.3222957800000000,  0.4510426700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3443708800000000,  0.2520015600000000,  0.7843760100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4146651100000000,  0.4257026500000000,  0.1177093400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4257026500000000,  0.0110375500000000,  0.8822906600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3222957800000000,  0.0813317700000000,  0.5489573300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2520015600000000,  0.9076306900000000,  0.2156239900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9076306900000000,  0.6556291200000000,  0.7843760100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0110375500000000,  0.5853348900000001,  0.1177093400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0813317700000000,  0.7590359800000001,  0.4510426700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0923693100000000,  0.3443708800000000,  0.2156239900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9889624500000000,  0.4146651100000000,  0.8822906600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9186682300000000,  0.2409640200000000,  0.5489573300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5742973500000000,  0.9889624500000000,  0.1177093400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6777042200000000,  0.9186682300000000,  0.4510426700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7479984400000000,  0.0923693100000000,  0.7843760100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7590359800000001,  0.6777042200000000,  0.5489573300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6556291200000000,  0.7479984400000000,  0.2156239900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5853348900000001,  0.5742973500000000,  0.8822906600000000 ]
  mass: 15.999400
- symbol: Cl # 19
  coordinates: [  0.4011934600000000,  0.8493273400000000,  0.4707369400000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.1148005500000000,  0.9321398700000000,  0.8040702700000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.4840059900000000,  0.2185327900000000,  0.1374036000000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.2654732100000000,  0.4840059900000000,  0.8625964000000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.5518661200000000,  0.4011934600000000,  0.5292630600000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.1826606800000000,  0.1148005500000000,  0.1959297300000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.0678601300000000,  0.1826606800000000,  0.8040702700000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.7814672100000000,  0.2654732100000000,  0.1374036000000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.1506726600000000,  0.5518661200000000,  0.4707369400000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.9321398700000000,  0.8173393200000000,  0.1959297300000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.2185327900000000,  0.7345267900000000,  0.8625964000000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.8493273400000000,  0.4481338800000000,  0.5292630600000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.7345267900000000,  0.5159940100000000,  0.1374036000000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.4481338800000000,  0.5988065400000000,  0.4707369400000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.8173393200000000,  0.8851994500000000,  0.8040702700000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.5988065400000000,  0.1506726600000000,  0.5292630600000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.8851994500000000,  0.0678601300000000,  0.1959297300000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.5159940100000000,  0.7814672100000000,  0.8625964000000000 ]
  mass: 35.453000
- symbol: Au # 37
  coordinates: [  0.2742159800000000,  0.1968771900000000,  0.4923487900000000 ]
  mass: 196.966569
- symbol: Au # 38
  coordinates: [  0.4697894800000000,  0.4106721300000000,  0.8256821200000000 ]
  mass: 196.966569
- symbol: Au # 39
  coordinates: [  0.2559945400000000,  0.3924506900000000,  0.1590154600000000 ]
  mass: 196.966569
- symbol: Au # 40
  coordinates: [  0.3924506900000000,  0.1364561500000000,  0.8409845400000000 ]
  mass: 196.966569
- symbol: Au # 41
  coordinates: [  0.1968771900000000,  0.9226612100000000,  0.5076512100000000 ]
  mass: 196.966569
- symbol: Au # 42
  coordinates: [  0.4106721300000000,  0.9408826500000000,  0.1743178800000000 ]
  mass: 196.966569
- symbol: Au # 43
  coordinates: [  0.9408826500000000,  0.5302105200000000,  0.8256821200000000 ]
  mass: 196.966569
- symbol: Au # 44
  coordinates: [  0.1364561500000000,  0.7440054600000000,  0.1590154600000000 ]
  mass: 196.966569
- symbol: Au # 45
  coordinates: [  0.9226612100000000,  0.7257840200000000,  0.4923487900000000 ]
  mass: 196.966569
- symbol: Au # 46
  coordinates: [  0.0591173500000000,  0.4697894800000000,  0.1743178800000000 ]
  mass: 196.966569
- symbol: Au # 47
  coordinates: [  0.8635438500000000,  0.2559945400000000,  0.8409845400000000 ]
  mass: 196.966569
- symbol: Au # 48
  coordinates: [  0.0773387900000000,  0.2742159800000000,  0.5076512100000000 ]
  mass: 196.966569
- symbol: Au # 49
  coordinates: [  0.6075493100000000,  0.8635438500000000,  0.1590154600000000 ]
  mass: 196.966569
- symbol: Au # 50
  coordinates: [  0.8031228100000000,  0.0773387900000000,  0.4923487900000000 ]
  mass: 196.966569
- symbol: Au # 51
  coordinates: [  0.5893278700000000,  0.0591173500000000,  0.8256821200000000 ]
  mass: 196.966569
- symbol: Au # 52
  coordinates: [  0.7257840200000000,  0.8031228100000000,  0.5076512100000000 ]
  mass: 196.966569
- symbol: Au # 53
  coordinates: [  0.5302105200000000,  0.5893278700000000,  0.1743178800000000 ]
  mass: 196.966569
- symbol: Au # 54
  coordinates: [  0.7440054600000000,  0.6075493100000000,  0.8409845400000000 ]
  mass: 196.966569
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

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.