Materials id 568854 / CsReBrCl3 / Ama2 (40)

Phonon band structure

../../_images/mp-568854-band.png

Phonon DOS

../../_images/mp-568854-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568854-tprops.png

POSCAR.yaml

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

lattice:
- [    10.7868071400000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.1562204499999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.1101011199999995 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.7500000000000000,  0.1823158200000000,  0.6154365200000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0038717700000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.7500000000000000,  0.9019902600000000,  0.3925694900000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.2500000000000000,  0.8176841800000000,  0.6154365200000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0038717700000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.2500000000000000,  0.0980097400000000,  0.3925694900000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.7500000000000000,  0.6823158200000000,  0.1154365200000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5038717700000001 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.7500000000000000,  0.4019902600000000,  0.8925694900000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.2500000000000000,  0.3176841800000000,  0.1154365200000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5038717700000001 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.2500000000000000,  0.5980097400000000,  0.8925694900000000 ]
  mass: 132.905452
- symbol: Re # 13
  coordinates: [  0.7500000000000000,  0.8608606300000000,  0.7761956000000000 ]
  mass: 186.207000
- symbol: Re # 14
  coordinates: [  0.6358556500000000,  0.2179055900000000,  0.2302835300000000 ]
  mass: 186.207000
- symbol: Re # 15
  coordinates: [  0.8641443500000000,  0.2179055900000000,  0.2302835300000000 ]
  mass: 186.207000
- symbol: Re # 16
  coordinates: [  0.1358556500000000,  0.7820944100000000,  0.2302835300000000 ]
  mass: 186.207000
- symbol: Re # 17
  coordinates: [  0.2500000000000000,  0.1391393700000000,  0.7761956000000000 ]
  mass: 186.207000
- symbol: Re # 18
  coordinates: [  0.3641443500000000,  0.7820944100000000,  0.2302835300000000 ]
  mass: 186.207000
- symbol: Re # 19
  coordinates: [  0.7500000000000000,  0.3608606300000000,  0.2761956000000000 ]
  mass: 186.207000
- symbol: Re # 20
  coordinates: [  0.6358556500000000,  0.7179055900000000,  0.7302835300000000 ]
  mass: 186.207000
- symbol: Re # 21
  coordinates: [  0.8641443500000000,  0.7179055900000000,  0.7302835300000000 ]
  mass: 186.207000
- symbol: Re # 22
  coordinates: [  0.1358556500000000,  0.2820944100000000,  0.7302835300000000 ]
  mass: 186.207000
- symbol: Re # 23
  coordinates: [  0.2500000000000000,  0.6391393700000000,  0.2761956000000000 ]
  mass: 186.207000
- symbol: Re # 24
  coordinates: [  0.3641443500000000,  0.2820944100000000,  0.7302835300000000 ]
  mass: 186.207000
- symbol: Br # 25
  coordinates: [  0.2500000000000000,  0.9326223000000000,  0.1836709800000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.4860617400000000,  0.1355990200000000,  0.7780158600000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.9860617400000000,  0.8644009800000000,  0.7780158600000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.0139382600000000,  0.1355990200000000,  0.7780158600000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.5139382600000000,  0.8644009800000000,  0.7780158600000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.7500000000000000,  0.0673777000000000,  0.1836709800000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.2500000000000000,  0.4326223000000000,  0.6836709800000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.4860617400000000,  0.6355990200000000,  0.2780158600000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.9860617400000000,  0.3644009800000000,  0.2780158600000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.0139382600000000,  0.6355990200000000,  0.2780158600000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.5139382600000000,  0.3644009800000000,  0.2780158600000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.7500000000000000,  0.5673777000000000,  0.6836709800000000 ]
  mass: 79.904000
- symbol: Cl # 37
  coordinates: [  0.1014506700000000,  0.8472846600000000,  0.3786858600000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.8971196299999999,  0.7527147300000000,  0.5725843200000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.3971196300000000,  0.2472852700000000,  0.5725843200000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.0726387100000000,  0.1353424600000000,  0.2007892700000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.5726387100000000,  0.8646575399999999,  0.2007892700000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.6014506700000000,  0.1527153400000000,  0.3786858600000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.7500000000000000,  0.0326661100000000,  0.8351059400000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.8985493300000000,  0.1527153400000000,  0.3786858600000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.4273612900000000,  0.1353424600000000,  0.2007892700000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.1028803700000000,  0.2472852700000000,  0.5725843200000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.2500000000000000,  0.9673338900000000,  0.8351059400000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.7500000000000000,  0.3397471200000000,  0.4387915500000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.3985493300000000,  0.8472846600000000,  0.3786858600000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.7500000000000000,  0.9384057099999999,  0.6323505100000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.2500000000000000,  0.6602528800000000,  0.4387915500000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.9273612900000000,  0.8646575399999999,  0.2007892700000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.2500000000000000,  0.0615942900000000,  0.6323505100000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.6028803700000001,  0.7527147300000000,  0.5725843200000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.1014506700000000,  0.3472846600000000,  0.8786858600000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.8971196299999999,  0.2527147300000000,  0.0725843200000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.3971196300000000,  0.7472852700000000,  0.0725843200000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.0726387100000000,  0.6353424600000001,  0.7007892700000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.5726387100000000,  0.3646575400000000,  0.7007892700000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.6014506700000000,  0.6527153400000000,  0.8786858600000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.7500000000000000,  0.5326661100000000,  0.3351059400000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.8985493300000000,  0.6527153400000000,  0.8786858600000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.4273612900000000,  0.6353424600000001,  0.7007892700000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.1028803700000000,  0.7472852700000000,  0.0725843200000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.2500000000000000,  0.4673338900000000,  0.3351059400000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.7500000000000000,  0.8397471200000000,  0.9387915500000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.3985493300000000,  0.3472846600000000,  0.8786858600000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.7500000000000000,  0.4384057100000000,  0.1323505100000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.2500000000000000,  0.1602528800000000,  0.9387915500000000 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.9273612900000000,  0.3646575400000000,  0.7007892700000000 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.2500000000000000,  0.5615942900000001,  0.1323505100000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.6028803700000001,  0.2527147300000000,  0.0725843200000000 ]
  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