Materials id 620029 / MoCl2 / Cmce (64)

Phonon band structure

../../_images/mp-620029-band.png

Phonon DOS

../../_images/mp-620029-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-620029-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    14.6508939799999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2831012099999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.2817427600000002 ] # c
points:
- symbol: Mo # 1
  coordinates: [  0.1256268300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 95.940000
- symbol: Mo # 2
  coordinates: [  0.0000000000000000,  0.6472097900000000,  0.4319408900000000 ]
  mass: 95.940000
- symbol: Mo # 3
  coordinates: [  0.0000000000000000,  0.3527902100000000,  0.5680591100000000 ]
  mass: 95.940000
- symbol: Mo # 4
  coordinates: [  0.0000000000000000,  0.8527902100000000,  0.9319408900000000 ]
  mass: 95.940000
- symbol: Mo # 5
  coordinates: [  0.0000000000000000,  0.0680818700000000,  0.8527824200000000 ]
  mass: 95.940000
- symbol: Mo # 6
  coordinates: [  0.3743731700000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 95.940000
- symbol: Mo # 7
  coordinates: [  0.0000000000000000,  0.4319181300000000,  0.3527824200000000 ]
  mass: 95.940000
- symbol: Mo # 8
  coordinates: [  0.0000000000000000,  0.9319181300000000,  0.1472175800000000 ]
  mass: 95.940000
- symbol: Mo # 9
  coordinates: [  0.0000000000000000,  0.1472097900000000,  0.0680591100000000 ]
  mass: 95.940000
- symbol: Mo # 10
  coordinates: [  0.6256268300000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 95.940000
- symbol: Mo # 11
  coordinates: [  0.0000000000000000,  0.5680818700000000,  0.6472175800000000 ]
  mass: 95.940000
- symbol: Mo # 12
  coordinates: [  0.8743731700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 95.940000
- symbol: Mo # 13
  coordinates: [  0.6256268300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 95.940000
- symbol: Mo # 14
  coordinates: [  0.5000000000000000,  0.1472097900000000,  0.4319408900000000 ]
  mass: 95.940000
- symbol: Mo # 15
  coordinates: [  0.5000000000000000,  0.8527902100000000,  0.5680591100000000 ]
  mass: 95.940000
- symbol: Mo # 16
  coordinates: [  0.5000000000000000,  0.3527902100000000,  0.9319408900000000 ]
  mass: 95.940000
- symbol: Mo # 17
  coordinates: [  0.5000000000000000,  0.5680818700000000,  0.8527824200000000 ]
  mass: 95.940000
- symbol: Mo # 18
  coordinates: [  0.8743731700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 95.940000
- symbol: Mo # 19
  coordinates: [  0.5000000000000000,  0.9319181300000000,  0.3527824200000000 ]
  mass: 95.940000
- symbol: Mo # 20
  coordinates: [  0.5000000000000000,  0.4319181300000000,  0.1472175800000000 ]
  mass: 95.940000
- symbol: Mo # 21
  coordinates: [  0.5000000000000000,  0.6472097900000000,  0.0680591100000000 ]
  mass: 95.940000
- symbol: Mo # 22
  coordinates: [  0.1256268300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 95.940000
- symbol: Mo # 23
  coordinates: [  0.5000000000000000,  0.0680818700000000,  0.6472175800000000 ]
  mass: 95.940000
- symbol: Mo # 24
  coordinates: [  0.3743731700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 95.940000
- symbol: Cl # 25
  coordinates: [  0.6177131900000000,  0.4248538200000000,  0.7960823100000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.8822581800000000,  0.7038703300000000,  0.5751247800000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.8822581800000000,  0.7961296700000000,  0.0751247800000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.0000000000000000,  0.6478436500000000,  0.8521843800000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.3822868100000000,  0.4248538200000000,  0.7960823100000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1177418200000000,  0.7961296700000000,  0.0751247800000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.6177131900000000,  0.5751461800000000,  0.2039176900000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.2128338000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.0000000000000000,  0.3521563500000000,  0.1478156200000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.7128338000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.0000000000000000,  0.1478436500000000,  0.6478156200000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.1177131900000000,  0.4248538200000000,  0.7039176900000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.1177418200000000,  0.2961296700000000,  0.4248752200000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.1177418200000000,  0.7038703300000000,  0.5751247800000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.8822581800000000,  0.2038703300000000,  0.9248752200000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.8822581800000000,  0.2961296700000000,  0.4248752200000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.1177131900000000,  0.5751461800000000,  0.2960823100000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.3822868100000000,  0.5751461800000000,  0.2039176900000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.7871662000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.1177418200000000,  0.2038703300000000,  0.9248752200000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.2871662000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.0000000000000000,  0.8521563500000000,  0.3521843800000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.8822868100000000,  0.5751461800000000,  0.2960823100000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.8822868100000000,  0.4248538200000000,  0.7039176900000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.1177131900000000,  0.9248538200000000,  0.7960823100000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.3822581800000000,  0.2038703300000000,  0.5751247800000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.3822581800000000,  0.2961296700000000,  0.0751247800000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.5000000000000000,  0.1478436500000000,  0.8521843800000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.8822868100000000,  0.9248538200000000,  0.7960823100000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.6177418200000000,  0.2961296700000000,  0.0751247800000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.1177131900000000,  0.0751461800000000,  0.2039176900000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.7128338000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.5000000000000000,  0.8521563500000000,  0.1478156200000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.2128338000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.5000000000000000,  0.6478436500000000,  0.6478156200000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.6177131900000000,  0.9248538200000000,  0.7039176900000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.6177418200000000,  0.7961296700000000,  0.4248752200000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.6177418200000000,  0.2038703300000000,  0.5751247800000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.3822581800000000,  0.7038703300000000,  0.9248752200000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.3822581800000000,  0.7961296700000000,  0.4248752200000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.6177131900000000,  0.0751461800000000,  0.2960823100000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.8822868100000000,  0.0751461800000000,  0.2039176900000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.2871662000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.6177418200000000,  0.7038703300000000,  0.9248752200000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.7871662000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.5000000000000000,  0.3521563500000000,  0.3521843800000000 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.3822868100000000,  0.0751461800000000,  0.2960823100000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.3822868100000000,  0.9248538200000000,  0.7039176900000000 ]
  mass: 35.453000
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
- 67
- 68
- 69
- 70
- 71
- 72

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.

license