Ibca (73)¶

Date page updated: 2018-4-17
Space group type: Ibca (73) / -I 2b 2c
Number of formula units (Z): 8
Phonon raw data: mp-30129-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-30129/

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:
- [     4.8765032300000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.0327016400000009,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.6475023300000000 ] # c
points:
- symbol: Ta # 1
  coordinates: [  0.2500000000000000,  0.1695541500000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 2
  coordinates: [  0.7500000000000000,  0.3304458500000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 3
  coordinates: [  0.2500000000000000,  0.3304458500000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 4
  coordinates: [  0.7500000000000000,  0.1695541500000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 5
  coordinates: [  0.7500000000000000,  0.6695541500000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 6
  coordinates: [  0.2500000000000000,  0.8304458500000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 7
  coordinates: [  0.7500000000000000,  0.8304458500000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 8
  coordinates: [  0.2500000000000000,  0.6695541500000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: N  # 9
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.6175038200000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.3824961800000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.8824961800000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.1175038200000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.9319008000000000,  0.5859320300000000,  0.8743676800000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.9319008000000000,  0.4140679700000000,  0.6256323200000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.0680992000000000,  0.9140679700000000,  0.8743676800000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.0680992000000000,  0.0859320300000000,  0.6256323200000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.5680992000000000,  0.9140679700000000,  0.6256323200000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.5680992000000000,  0.0859320300000000,  0.8743676800000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.4319008000000000,  0.5859320300000000,  0.6256323200000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.4319008000000000,  0.4140679700000000,  0.8743676800000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.1175038200000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.8824961800000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.3824961800000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.6175038200000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.4319008000000000,  0.0859320300000000,  0.3743676800000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.4319008000000000,  0.9140679700000000,  0.1256323200000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.5680992000000000,  0.4140679700000000,  0.3743676800000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.5680992000000000,  0.5859320300000000,  0.1256323200000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.0680992000000000,  0.4140679700000000,  0.1256323200000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.0680992000000000,  0.5859320300000000,  0.3743676800000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.9319008000000000,  0.0859320300000000,  0.1256323200000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.9319008000000000,  0.9140679700000000,  0.3743676800000000 ]
  mass: 14.006700
- symbol: Li # 33
  coordinates: [  0.7762202200000000,  0.1650166600000000,  0.7149976600000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.7762202200000000,  0.8349833400000000,  0.7850023400000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.2237797800000000,  0.3349833400000000,  0.7149976600000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.2237797800000000,  0.6650166600000000,  0.7850023400000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.7237797800000000,  0.3349833400000000,  0.7850023400000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.7237797800000000,  0.6650166600000000,  0.7149976600000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.2762202200000000,  0.1650166600000000,  0.7850023400000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.2762202200000000,  0.8349833400000000,  0.7149976600000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.7500000000000000,  0.4751785700000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.2500000000000000,  0.0248214300000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.7500000000000000,  0.0248214300000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.2500000000000000,  0.4751785700000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.1572990900000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.8427009100000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.3427009100000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.6572990900000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 49
  coordinates: [  0.2762202200000000,  0.6650166600000000,  0.2149976600000000 ]
  mass: 6.941000
- symbol: Li # 50
  coordinates: [  0.2762202200000000,  0.3349833400000000,  0.2850023400000000 ]
  mass: 6.941000
- symbol: Li # 51
  coordinates: [  0.7237797800000000,  0.8349833400000000,  0.2149976600000000 ]
  mass: 6.941000
- symbol: Li # 52
  coordinates: [  0.7237797800000000,  0.1650166600000000,  0.2850023400000000 ]
  mass: 6.941000
- symbol: Li # 53
  coordinates: [  0.2237797800000000,  0.8349833400000000,  0.2850023400000000 ]
  mass: 6.941000
- symbol: Li # 54
  coordinates: [  0.2237797800000000,  0.1650166600000000,  0.2149976600000000 ]
  mass: 6.941000
- symbol: Li # 55
  coordinates: [  0.7762202200000000,  0.6650166600000000,  0.2850023400000000 ]
  mass: 6.941000
- symbol: Li # 56
  coordinates: [  0.7762202200000000,  0.3349833400000000,  0.2149976600000000 ]
  mass: 6.941000
- symbol: Li # 57
  coordinates: [  0.2500000000000000,  0.9751785700000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 58
  coordinates: [  0.7500000000000000,  0.5248214300000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 59
  coordinates: [  0.2500000000000000,  0.5248214300000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 60
  coordinates: [  0.7500000000000000,  0.9751785700000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 61
  coordinates: [  0.6572990900000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 62
  coordinates: [  0.3427009100000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 63
  coordinates: [  0.8427009100000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 64
  coordinates: [  0.1572990900000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 6.941000
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

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.