Materials id 567702 / CsReCl4 / Ama2 (40)

Phonon band structure

../../_images/mp-567702-band.png

Phonon DOS

../../_images/mp-567702-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-567702-tprops.png

POSCAR.yaml

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

lattice:
- [    10.6707293599999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.0369207800000009,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.0002386600000008 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.7500000000000000,  0.3190772200000000,  0.1237975900000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.2500000000000000,  0.4091190600000000,  0.8922569299999999 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.7500000000000000,  0.5908809400000000,  0.8922569299999999 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5003882500000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.2500000000000000,  0.6809227799999999,  0.1237975900000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5003882500000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.7500000000000000,  0.8190772200000001,  0.6237975900000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.2500000000000000,  0.9091190600000000,  0.3922569300000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.7500000000000000,  0.0908809400000000,  0.3922569300000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0003882500000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.2500000000000000,  0.1809227800000000,  0.6237975900000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0003882500000000 ]
  mass: 132.905452
- symbol: Re # 13
  coordinates: [  0.3649666900000000,  0.7162244900000000,  0.7309671599999999 ]
  mass: 186.207000
- symbol: Re # 14
  coordinates: [  0.6350333100000000,  0.2837755100000000,  0.7309671599999999 ]
  mass: 186.207000
- symbol: Re # 15
  coordinates: [  0.7500000000000000,  0.6400003500000000,  0.2778810900000000 ]
  mass: 186.207000
- symbol: Re # 16
  coordinates: [  0.8649666900000000,  0.2837755100000000,  0.7309671599999999 ]
  mass: 186.207000
- symbol: Re # 17
  coordinates: [  0.2500000000000000,  0.3599996500000000,  0.2778810900000000 ]
  mass: 186.207000
- symbol: Re # 18
  coordinates: [  0.1350333100000000,  0.7162244900000000,  0.7309671599999999 ]
  mass: 186.207000
- symbol: Re # 19
  coordinates: [  0.3649666900000000,  0.2162244900000000,  0.2309671600000000 ]
  mass: 186.207000
- symbol: Re # 20
  coordinates: [  0.6350333100000000,  0.7837755100000000,  0.2309671600000000 ]
  mass: 186.207000
- symbol: Re # 21
  coordinates: [  0.7500000000000000,  0.1400003500000000,  0.7778810900000001 ]
  mass: 186.207000
- symbol: Re # 22
  coordinates: [  0.8649666900000000,  0.7837755100000000,  0.2309671600000000 ]
  mass: 186.207000
- symbol: Re # 23
  coordinates: [  0.2500000000000000,  0.8599996500000000,  0.7778810900000001 ]
  mass: 186.207000
- symbol: Re # 24
  coordinates: [  0.1350333100000000,  0.2162244900000000,  0.2309671600000000 ]
  mass: 186.207000
- symbol: Cl # 25
  coordinates: [  0.8995663300000000,  0.3497418900000000,  0.8804565100000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.2500000000000000,  0.4378239400000000,  0.1329522400000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.6018524200000001,  0.7476399500000001,  0.0724002000000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.9263758700000000,  0.6324417900000000,  0.7008265299999999 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.9752951600000000,  0.6418726700000000,  0.2778772900000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.7500000000000000,  0.1621511100000000,  0.9413972000000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.3995663300000000,  0.6502581100000000,  0.8804565100000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.4263758700000000,  0.3675582100000000,  0.7008265299999999 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.3981475800000000,  0.2523600500000000,  0.0724002000000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.7500000000000000,  0.5621760600000000,  0.1329522400000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.4752951600000000,  0.3581273300000000,  0.2778772900000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.7500000000000000,  0.4240147600000000,  0.6856506400000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.0247048400000000,  0.3581273300000000,  0.2778772900000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.1004336700000000,  0.6502581100000000,  0.8804565100000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.5247048400000000,  0.6418726700000000,  0.2778772900000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.7500000000000000,  0.4670974200000000,  0.3363207200000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.5736241300000000,  0.6324417900000000,  0.7008265299999999 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.8981475799999999,  0.7476399500000001,  0.0724002000000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.2500000000000000,  0.8378488900000000,  0.9413972000000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.1018524200000000,  0.2523600500000000,  0.0724002000000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.6004336700000000,  0.3497418900000000,  0.8804565100000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.0736241300000000,  0.3675582100000000,  0.7008265299999999 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.2500000000000000,  0.5759852400000000,  0.6856506400000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.2500000000000000,  0.5329025800000000,  0.3363207200000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.8995663300000000,  0.8497418900000000,  0.3804565100000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.2500000000000000,  0.9378239400000000,  0.6329522400000001 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.6018524200000001,  0.2476399500000000,  0.5724002000000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.9263758700000000,  0.1324417900000000,  0.2008265300000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.9752951600000000,  0.1418726700000000,  0.7778772900000001 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.7500000000000000,  0.6621511100000000,  0.4413972000000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.3995663300000000,  0.1502581100000000,  0.3804565100000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.4263758700000000,  0.8675582100000000,  0.2008265300000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.3981475800000000,  0.7523600499999999,  0.5724002000000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.7500000000000000,  0.0621760600000000,  0.6329522400000001 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.4752951600000000,  0.8581273300000000,  0.7778772900000001 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.7500000000000000,  0.9240147600000000,  0.1856506400000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.0247048400000000,  0.8581273300000000,  0.7778772900000001 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.1004336700000000,  0.1502581100000000,  0.3804565100000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.5247048400000000,  0.1418726700000000,  0.7778772900000001 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.7500000000000000,  0.9670974200000000,  0.8363207200000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.5736241300000000,  0.1324417900000000,  0.2008265300000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.8981475799999999,  0.2476399500000000,  0.5724002000000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.2500000000000000,  0.3378488900000000,  0.4413972000000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.1018524200000000,  0.7523600499999999,  0.5724002000000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.6004336700000000,  0.8497418900000000,  0.3804565100000000 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.0736241300000000,  0.8675582100000000,  0.2008265300000000 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.2500000000000000,  0.0759852400000000,  0.1856506400000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.2500000000000000,  0.0329025800000000,  0.8363207200000000 ]
  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