Materials id 1370 / CsSi / bdt

Phonon band structure

../../_images/mp-1370-band.png

Phonon DOS

../../_images/mp-1370-dos.png

Thermal properties at constant volume

../../_images/mp-1370-tprops.png

POSCAR.yaml

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

lattice:
- [    13.3469980699999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.3469980699999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.3469980699999997 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.5597085800000000,  0.9306443599999999,  0.8130349700000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.5597085800000000,  0.0693556400000000,  0.1869650300000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.9306443599999999,  0.8130349700000000,  0.5597085800000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.0693556400000000,  0.8130349700000000,  0.4402914200000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.8130349700000000,  0.5597085800000000,  0.9306443599999999 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.1869650300000000,  0.4402914200000000,  0.9306443599999999 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.9402914200000000,  0.6869650300000000,  0.4306443600000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.9402914200000000,  0.3130349700000000,  0.5693556400000001 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.0597085800000000,  0.6869650300000000,  0.5693556400000001 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.3130349700000000,  0.5693556400000001,  0.9402914200000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.5693556400000001,  0.0597085800000000,  0.6869650300000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.5693556400000001,  0.9402914200000000,  0.3130349700000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.6869650300000000,  0.4306443600000000,  0.9402914200000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.4306443600000000,  0.9402914200000000,  0.6869650300000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.6869650300000000,  0.5693556400000001,  0.0597085800000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.0642157400000000,  0.0642157400000000,  0.0642157400000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.4306443600000000,  0.0597085800000000,  0.3130349700000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.1869650300000000,  0.5597085800000000,  0.0693556400000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.8130349700000000,  0.4402914200000000,  0.0693556400000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.9306443599999999,  0.1869650300000000,  0.4402914200000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.0693556400000000,  0.1869650300000000,  0.5597085800000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.4402914200000000,  0.0693556400000000,  0.8130349700000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.4402914200000000,  0.9306443599999999,  0.1869650300000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.0597085800000000,  0.3130349700000000,  0.4306443600000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.5642157400000000,  0.5642157400000000,  0.5642157400000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.9357842600000000,  0.0642157400000000,  0.9357842600000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.0642157400000000,  0.9357842600000000,  0.9357842600000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.9357842600000000,  0.9357842600000000,  0.0642157400000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.5642157400000000,  0.4357842600000000,  0.4357842600000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.4357842600000000,  0.4357842600000000,  0.5642157400000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.4357842600000000,  0.5642157400000000,  0.4357842600000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.3130349700000000,  0.4306443600000000,  0.0597085800000000 ]
  mass: 28.085500
- symbol: Cs # 33
  coordinates: [  0.0644936000000000,  0.3367399500000000,  0.1406613100000000 ]
  mass: 132.905452
- symbol: Cs # 34
  coordinates: [  0.8367399500000000,  0.4355064000000000,  0.3593386900000000 ]
  mass: 132.905452
- symbol: Cs # 35
  coordinates: [  0.5644936000000000,  0.6406613100000000,  0.8367399500000000 ]
  mass: 132.905452
- symbol: Cs # 36
  coordinates: [  0.4355064000000000,  0.6406613100000000,  0.1632600500000000 ]
  mass: 132.905452
- symbol: Cs # 37
  coordinates: [  0.6406613100000000,  0.8367399500000000,  0.5644936000000000 ]
  mass: 132.905452
- symbol: Cs # 38
  coordinates: [  0.3593386900000000,  0.1632600500000000,  0.5644936000000000 ]
  mass: 132.905452
- symbol: Cs # 39
  coordinates: [  0.6632600500000000,  0.8593386900000000,  0.0644936000000000 ]
  mass: 132.905452
- symbol: Cs # 40
  coordinates: [  0.6632600500000000,  0.1406613100000000,  0.9355064000000000 ]
  mass: 132.905452
- symbol: Cs # 41
  coordinates: [  0.3367399500000000,  0.8593386900000000,  0.9355064000000000 ]
  mass: 132.905452
- symbol: Cs # 42
  coordinates: [  0.1406613100000000,  0.9355064000000000,  0.6632600500000000 ]
  mass: 132.905452
- symbol: Cs # 43
  coordinates: [  0.9355064000000000,  0.3367399500000000,  0.8593386900000000 ]
  mass: 132.905452
- symbol: Cs # 44
  coordinates: [  0.9355064000000000,  0.6632600500000000,  0.1406613100000000 ]
  mass: 132.905452
- symbol: Cs # 45
  coordinates: [  0.8593386900000000,  0.0644936000000000,  0.6632600500000000 ]
  mass: 132.905452
- symbol: Cs # 46
  coordinates: [  0.0644936000000000,  0.6632600500000000,  0.8593386900000000 ]
  mass: 132.905452
- symbol: Cs # 47
  coordinates: [  0.8593386900000000,  0.9355064000000000,  0.3367399500000000 ]
  mass: 132.905452
- symbol: Cs # 48
  coordinates: [  0.1406613100000000,  0.0644936000000000,  0.3367399500000000 ]
  mass: 132.905452
- symbol: Cs # 49
  coordinates: [  0.8367399500000000,  0.5644936000000000,  0.6406613100000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.3593386900000000,  0.8367399500000000,  0.4355064000000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.6406613100000000,  0.1632600500000000,  0.4355064000000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.5644936000000000,  0.3593386900000000,  0.1632600500000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.4355064000000000,  0.3593386900000000,  0.8367399500000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.1632600500000000,  0.4355064000000000,  0.6406613100000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.1632600500000000,  0.5644936000000000,  0.3593386900000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.3367399500000000,  0.1406613100000000,  0.0644936000000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.8322838200000000,  0.8322838200000000,  0.8322838200000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.6677161800000000,  0.3322838200000000,  0.6677161800000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.3322838200000000,  0.6677161800000000,  0.6677161800000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.6677161800000000,  0.6677161800000000,  0.3322838200000000 ]
  mass: 132.905452
- symbol: Cs # 61
  coordinates: [  0.8322838200000000,  0.1677161800000000,  0.1677161800000000 ]
  mass: 132.905452
- symbol: Cs # 62
  coordinates: [  0.1677161800000000,  0.1677161800000000,  0.8322838200000000 ]
  mass: 132.905452
- symbol: Cs # 63
  coordinates: [  0.1677161800000000,  0.8322838200000000,  0.1677161800000000 ]
  mass: 132.905452
- symbol: Cs # 64
  coordinates: [  0.3322838200000000,  0.3322838200000000,  0.3322838200000000 ]
  mass: 132.905452
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.

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