Materials id 583553 / Mo6PbCl14 / Pn-3 (201)

Phonon band structure

../../_images/mp-583553-band.png

Phonon DOS

../../_images/mp-583553-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583553-tprops.png

POSCAR.yaml

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

lattice:
- [    13.0023888799999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.0023888799999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.0023888799999998 ] # c
points:
- symbol: Mo # 1
  coordinates: [  0.7856268800000000,  0.1164988900000000,  0.2780650700000000 ]
  mass: 95.940000
- symbol: Mo # 2
  coordinates: [  0.2780650700000000,  0.7856268800000000,  0.1164988900000000 ]
  mass: 95.940000
- symbol: Mo # 3
  coordinates: [  0.6164988900000000,  0.2219349300000000,  0.2856268800000000 ]
  mass: 95.940000
- symbol: Mo # 4
  coordinates: [  0.1164988900000000,  0.7219349300000000,  0.2143731200000000 ]
  mass: 95.940000
- symbol: Mo # 5
  coordinates: [  0.7219349300000000,  0.2143731200000000,  0.1164988900000000 ]
  mass: 95.940000
- symbol: Mo # 6
  coordinates: [  0.8835011100000000,  0.7219349300000000,  0.7856268800000000 ]
  mass: 95.940000
- symbol: Mo # 7
  coordinates: [  0.3835011100000000,  0.2219349300000000,  0.7143731200000000 ]
  mass: 95.940000
- symbol: Mo # 8
  coordinates: [  0.2219349300000000,  0.2856268800000000,  0.6164988900000000 ]
  mass: 95.940000
- symbol: Mo # 9
  coordinates: [  0.7219349300000000,  0.7856268800000000,  0.8835011100000000 ]
  mass: 95.940000
- symbol: Mo # 10
  coordinates: [  0.7856268800000000,  0.8835011100000000,  0.7219349300000000 ]
  mass: 95.940000
- symbol: Mo # 11
  coordinates: [  0.6164988900000000,  0.7780650700000000,  0.7143731200000000 ]
  mass: 95.940000
- symbol: Mo # 12
  coordinates: [  0.7780650700000000,  0.7143731200000000,  0.6164988900000000 ]
  mass: 95.940000
- symbol: Mo # 13
  coordinates: [  0.7143731200000000,  0.3835011100000000,  0.2219349300000000 ]
  mass: 95.940000
- symbol: Mo # 14
  coordinates: [  0.8835011100000000,  0.2780650700000000,  0.2143731200000000 ]
  mass: 95.940000
- symbol: Mo # 15
  coordinates: [  0.7780650700000000,  0.2856268800000000,  0.3835011100000000 ]
  mass: 95.940000
- symbol: Mo # 16
  coordinates: [  0.2856268800000000,  0.6164988900000000,  0.2219349300000000 ]
  mass: 95.940000
- symbol: Mo # 17
  coordinates: [  0.7143731200000000,  0.6164988900000000,  0.7780650700000000 ]
  mass: 95.940000
- symbol: Mo # 18
  coordinates: [  0.2219349300000000,  0.7143731200000000,  0.3835011100000000 ]
  mass: 95.940000
- symbol: Mo # 19
  coordinates: [  0.2780650700000000,  0.2143731200000000,  0.8835011100000000 ]
  mass: 95.940000
- symbol: Mo # 20
  coordinates: [  0.1164988900000000,  0.2780650700000000,  0.7856268800000000 ]
  mass: 95.940000
- symbol: Mo # 21
  coordinates: [  0.2856268800000000,  0.3835011100000000,  0.7780650700000000 ]
  mass: 95.940000
- symbol: Mo # 22
  coordinates: [  0.3835011100000000,  0.7780650700000000,  0.2856268800000000 ]
  mass: 95.940000
- symbol: Mo # 23
  coordinates: [  0.2143731200000000,  0.8835011100000000,  0.2780650700000000 ]
  mass: 95.940000
- symbol: Mo # 24
  coordinates: [  0.2143731200000000,  0.1164988900000000,  0.7219349300000000 ]
  mass: 95.940000
- symbol: Pb # 25
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 207.200000
- symbol: Cl # 29
  coordinates: [  0.9406269600000000,  0.6809317400000000,  0.1629233900000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.9356586700000000,  0.8153668100000000,  0.6307920100000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1846331900000000,  0.6307920100000000,  0.0643413300000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.5643413300000000,  0.3153668100000000,  0.1307920100000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.1809317400000000,  0.6629233900000000,  0.5593730400000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.8370766100000000,  0.9406269600000000,  0.3190682600000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.0643413300000000,  0.1846331900000000,  0.6307920100000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.5593730400000000,  0.8190682600000000,  0.3370766100000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.3190682600000000,  0.8370766100000000,  0.9406269600000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.6846331900000000,  0.8692079900000000,  0.5643413300000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.4406269600000000,  0.8190682600000000,  0.6629233900000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.3153668100000000,  0.8692079900000000,  0.4356586700000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.1166553000000000,  0.8833447000000000,  0.1166553000000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.6307920100000000,  0.0643413300000000,  0.1846331900000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.6166553000000000,  0.6166553000000000,  0.6166553000000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.6846331900000000,  0.1307920100000000,  0.4356586700000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.3692079900000000,  0.9356586700000000,  0.1846331900000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.3370766100000000,  0.5593730400000000,  0.8190682600000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.4406269600000000,  0.1809317400000000,  0.3370766100000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.8833447000000000,  0.1166553000000000,  0.1166553000000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.1307920100000000,  0.4356586700000000,  0.6846331900000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.8190682600000000,  0.3370766100000000,  0.5593730400000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.4356586700000000,  0.6846331900000000,  0.1307920100000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.0593730400000000,  0.3190682600000000,  0.1629233900000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.1809317400000000,  0.3370766100000000,  0.4406269600000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.4356586700000000,  0.3153668100000000,  0.8692079900000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.3692079900000000,  0.0643413300000000,  0.8153668100000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.8190682600000000,  0.6629233900000000,  0.4406269600000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.1166553000000000,  0.1166553000000000,  0.8833447000000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.1629233900000000,  0.0593730400000000,  0.3190682600000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.6809317400000000,  0.1629233900000000,  0.9406269600000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.1846331900000000,  0.3692079900000000,  0.9356586700000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.9406269600000000,  0.3190682600000000,  0.8370766100000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.8153668100000000,  0.3692079900000000,  0.0643413300000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.8833447000000000,  0.8833447000000000,  0.8833447000000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.8692079900000000,  0.4356586700000000,  0.3153668100000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.1307920100000000,  0.5643413300000000,  0.3153668100000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.5593730400000000,  0.1809317400000000,  0.6629233900000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.0643413300000000,  0.8153668100000000,  0.3692079900000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.6629233900000000,  0.4406269600000000,  0.8190682600000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.5643413300000000,  0.6846331900000000,  0.8692079900000000 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.3153668100000000,  0.1307920100000000,  0.5643413300000000 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.8692079900000000,  0.5643413300000000,  0.6846331900000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.1629233900000000,  0.9406269600000000,  0.6809317400000000 ]
  mass: 35.453000
- symbol: Cl # 73
  coordinates: [  0.0593730400000000,  0.6809317400000000,  0.8370766100000000 ]
  mass: 35.453000
- symbol: Cl # 74
  coordinates: [  0.8370766100000000,  0.0593730400000000,  0.6809317400000000 ]
  mass: 35.453000
- symbol: Cl # 75
  coordinates: [  0.3370766100000000,  0.4406269600000000,  0.1809317400000000 ]
  mass: 35.453000
- symbol: Cl # 76
  coordinates: [  0.6166553000000000,  0.3833447000000000,  0.3833447000000000 ]
  mass: 35.453000
- symbol: Cl # 77
  coordinates: [  0.6809317400000000,  0.8370766100000000,  0.0593730400000000 ]
  mass: 35.453000
- symbol: Cl # 78
  coordinates: [  0.3190682600000000,  0.1629233900000000,  0.0593730400000000 ]
  mass: 35.453000
- symbol: Cl # 79
  coordinates: [  0.6307920100000000,  0.9356586700000000,  0.8153668100000000 ]
  mass: 35.453000
- symbol: Cl # 80
  coordinates: [  0.6629233900000000,  0.5593730400000000,  0.1809317400000000 ]
  mass: 35.453000
- symbol: Cl # 81
  coordinates: [  0.3833447000000000,  0.3833447000000000,  0.6166553000000000 ]
  mass: 35.453000
- symbol: Cl # 82
  coordinates: [  0.3833447000000000,  0.6166553000000000,  0.3833447000000000 ]
  mass: 35.453000
- symbol: Cl # 83
  coordinates: [  0.9356586700000000,  0.1846331900000000,  0.3692079900000000 ]
  mass: 35.453000
- symbol: Cl # 84
  coordinates: [  0.8153668100000000,  0.6307920100000000,  0.9356586700000000 ]
  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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

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