Materials id 567702 / CsReCl4 / Ama2 (40)¶
- Date page updated: 2018-4-17
- Space group type: Ama2 (40) / A 2 -2a
- Number of formula units (Z): 12
- Phonon raw data:
mp-567702-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-567702/
Phonon band structure¶
Phonon DOS¶
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.
