Fd-3m (227)¶

Date page updated: 2018-4-17
Space group type: Fd-3m (227) / F 4d 2 3 -1d
Number of formula units (Z): 8
Phonon raw data: mp-3930-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-3930/

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:
- [    10.1687432199999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.1687432199999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1687432199999996 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.6231859199999999,  0.3768140800000000,  0.6231859199999999 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.6268140800000001,  0.6268140800000001,  0.8731859199999999 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.1231859200000000,  0.1231859200000000,  0.3768140800000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.8731859199999999,  0.3731859200000000,  0.3731859200000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.8731859199999999,  0.6268140800000001,  0.6268140800000001 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.8768140800000001,  0.3768140800000000,  0.8768140800000001 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.8768140800000001,  0.1231859200000000,  0.6231859199999999 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.1268140800000000,  0.3731859200000000,  0.6268140800000001 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.6231859199999999,  0.8768140800000001,  0.1231859200000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.6268140800000001,  0.1268140800000000,  0.3731859200000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.1231859200000000,  0.6231859199999999,  0.8768140800000001 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.8731859199999999,  0.8731859199999999,  0.8731859199999999 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.8731859199999999,  0.1268140800000000,  0.1268140800000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.8768140800000001,  0.8768140800000001,  0.3768140800000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.8768140800000001,  0.6231859199999999,  0.1231859200000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.1268140800000000,  0.8731859199999999,  0.1268140800000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.1231859200000000,  0.3768140800000000,  0.1231859200000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.1268140800000000,  0.6268140800000001,  0.3731859200000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.6231859199999999,  0.1231859200000000,  0.8768140800000001 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.3731859200000000,  0.3731859200000000,  0.8731859199999999 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.3731859200000000,  0.6268140800000001,  0.1268140800000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.3768140800000000,  0.3768140800000000,  0.3768140800000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.3768140800000000,  0.1231859200000000,  0.1231859200000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.6268140800000001,  0.3731859200000000,  0.1268140800000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.1231859200000000,  0.8768140800000001,  0.6231859199999999 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1268140800000000,  0.1268140800000000,  0.8731859199999999 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.6231859199999999,  0.6231859199999999,  0.3768140800000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.3731859200000000,  0.8731859199999999,  0.3731859200000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.3731859200000000,  0.1268140800000000,  0.6268140800000001 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.3768140800000000,  0.8768140800000001,  0.8768140800000001 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3768140800000000,  0.6231859199999999,  0.6231859199999999 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6268140800000001,  0.8731859199999999,  0.6268140800000001 ]
  mass: 32.065000
- symbol: Sc # 33
  coordinates: [  0.6250000000000000,  0.1250000000000000,  0.6250000000000000 ]
  mass: 44.955912
- symbol: Sc # 34
  coordinates: [  0.6250000000000000,  0.3750000000000000,  0.8750000000000000 ]
  mass: 44.955912
- symbol: Sc # 35
  coordinates: [  0.8750000000000000,  0.3750000000000000,  0.6250000000000000 ]
  mass: 44.955912
- symbol: Sc # 36
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.8750000000000000 ]
  mass: 44.955912
- symbol: Sc # 37
  coordinates: [  0.6250000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 44.955912
- symbol: Sc # 38
  coordinates: [  0.6250000000000000,  0.8750000000000000,  0.3750000000000000 ]
  mass: 44.955912
- symbol: Sc # 39
  coordinates: [  0.8750000000000000,  0.8750000000000000,  0.1250000000000000 ]
  mass: 44.955912
- symbol: Sc # 40
  coordinates: [  0.3750000000000000,  0.1250000000000000,  0.3750000000000000 ]
  mass: 44.955912
- symbol: Sc # 41
  coordinates: [  0.1250000000000000,  0.1250000000000000,  0.1250000000000000 ]
  mass: 44.955912
- symbol: Sc # 42
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.3750000000000000 ]
  mass: 44.955912
- symbol: Sc # 43
  coordinates: [  0.3750000000000000,  0.3750000000000000,  0.1250000000000000 ]
  mass: 44.955912
- symbol: Sc # 44
  coordinates: [  0.8750000000000000,  0.6250000000000000,  0.3750000000000000 ]
  mass: 44.955912
- symbol: Sc # 45
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.6250000000000000 ]
  mass: 44.955912
- symbol: Sc # 46
  coordinates: [  0.1250000000000000,  0.8750000000000000,  0.8750000000000000 ]
  mass: 44.955912
- symbol: Sc # 47
  coordinates: [  0.3750000000000000,  0.8750000000000000,  0.6250000000000000 ]
  mass: 44.955912
- symbol: Sc # 48
  coordinates: [  0.8750000000000000,  0.1250000000000000,  0.8750000000000000 ]
  mass: 44.955912
- symbol: Mn # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 54.938045
- symbol: Mn # 50
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 54.938045
- symbol: Mn # 51
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 54.938045
- symbol: Mn # 52
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 54.938045
- symbol: Mn # 53
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 54.938045
- symbol: Mn # 54
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 54.938045
- symbol: Mn # 55
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 54.938045
- symbol: Mn # 56
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 54.938045
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.