Fddd (70)¶

Date page updated: 2018-4-17
Space group type: Fddd (70) / F 2 2 -1d
Number of formula units (Z): 8
Phonon raw data: mp-13995-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-13995/

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:
- [     6.5716240600000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.6961510400000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.6239867599999993 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6463011900000000,  0.1059479000000000,  0.4170815200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6463011900000000,  0.8940521000000000,  0.5829184800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3536988100000000,  0.1059479000000000,  0.5829184800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8536988100000000,  0.3940521000000000,  0.4170815200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6036988100000000,  0.1440521000000000,  0.8329184800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6036988100000000,  0.3559479000000000,  0.6670815200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3963011900000000,  0.8559479000000000,  0.8329184800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8963011900000000,  0.1440521000000000,  0.6670815200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6463011900000000,  0.6059479000000000,  0.9170815200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6463011900000000,  0.3940521000000000,  0.0829184800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3536988100000000,  0.6059479000000000,  0.0829184800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8536988100000000,  0.8940521000000000,  0.9170815200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6036988100000000,  0.6440521000000000,  0.3329184800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6036988100000000,  0.8559479000000000,  0.1670815200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3963011900000000,  0.3559479000000000,  0.3329184800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8963011900000000,  0.6440521000000000,  0.1670815200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1463011900000000,  0.1059479000000000,  0.9170815200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1463011900000000,  0.8940521000000000,  0.0829184800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8536988100000000,  0.1059479000000000,  0.0829184800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3536988100000000,  0.3940521000000000,  0.9170815200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1036988100000000,  0.1440521000000000,  0.3329184800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1036988100000000,  0.3559479000000000,  0.1670815200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8963011900000000,  0.8559479000000000,  0.3329184800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3963011900000000,  0.1440521000000000,  0.1670815200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1463011900000000,  0.6059479000000000,  0.4170815200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1463011900000000,  0.3940521000000000,  0.5829184800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8536988100000000,  0.6059479000000000,  0.5829184800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3536988100000000,  0.8940521000000000,  0.4170815200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1036988100000000,  0.6440521000000000,  0.8329184800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1036988100000000,  0.8559479000000000,  0.6670815200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8963011900000000,  0.3559479000000000,  0.8329184800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3963011900000000,  0.6440521000000000,  0.6670815200000000 ]
  mass: 15.999400
- symbol: Ge # 33
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Hg # 41
  coordinates: [  0.5000000000000000,  0.3201269300000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 42
  coordinates: [  0.0000000000000000,  0.1798730700000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 43
  coordinates: [  0.7500000000000000,  0.9298730700000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 44
  coordinates: [  0.2500000000000000,  0.0701269300000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 45
  coordinates: [  0.5000000000000000,  0.8201269300000000,  0.0000000000000000 ]
  mass: 200.590000
- symbol: Hg # 46
  coordinates: [  0.0000000000000000,  0.6798730700000000,  0.0000000000000000 ]
  mass: 200.590000
- symbol: Hg # 47
  coordinates: [  0.7500000000000000,  0.4298730700000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 48
  coordinates: [  0.2500000000000000,  0.5701269300000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 49
  coordinates: [  0.0000000000000000,  0.3201269300000000,  0.0000000000000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.5000000000000000,  0.1798730700000000,  0.0000000000000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.2500000000000000,  0.9298730700000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.7500000000000000,  0.0701269300000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.0000000000000000,  0.8201269300000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.5000000000000000,  0.6798730700000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.2500000000000000,  0.4298730700000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.7500000000000000,  0.5701269300000000,  0.7500000000000000 ]
  mass: 200.590000
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

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.