Materials id 18377 / ZnS / R3m (160)¶
- Date page updated: 2018-4-17
- Space group type: R3m (160) / R 3 -2”
- Number of formula units (Z): 30
- Phonon raw data:
mp-18377-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-18377/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 3.7848241499999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -1.8924120799999999, 3.2777538700000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 92.8699146200000030 ] # c
points:
- symbol: S # 1
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9914575300000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9580688800000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9247755400000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8913867400000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8580916800000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8247018100000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7914092200000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7580190200000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7247250800000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6914264300000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3247908600000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2914022100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2581088700000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2247200700000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1914250100000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1580351400000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1247425600000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0913523500000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0580584100000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0247597700000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6581241900000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6247355500000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5914422000000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5580534100000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5247583500000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4913684700000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4580758900000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4246856900000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3913917500000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3580931000000000 ]
mass: 32.065000
- symbol: Zn # 31
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9664449100000000 ]
mass: 65.409000
- symbol: Zn # 32
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9331167700000000 ]
mass: 65.409000
- symbol: Zn # 33
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8997647600000001 ]
mass: 65.409000
- symbol: Zn # 34
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8664334500000000 ]
mass: 65.409000
- symbol: Zn # 35
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8330809700000000 ]
mass: 65.409000
- symbol: Zn # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7997477200000001 ]
mass: 65.409000
- symbol: Zn # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7663998200000000 ]
mass: 65.409000
- symbol: Zn # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7330546000000000 ]
mass: 65.409000
- symbol: Zn # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6997585300000000 ]
mass: 65.409000
- symbol: Zn # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9998032300000000 ]
mass: 65.409000
- symbol: Zn # 41
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2997782400000000 ]
mass: 65.409000
- symbol: Zn # 42
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2664501000000000 ]
mass: 65.409000
- symbol: Zn # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2330981000000000 ]
mass: 65.409000
- symbol: Zn # 44
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1997667800000000 ]
mass: 65.409000
- symbol: Zn # 45
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1664143000000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1330810500000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0997331500000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0663879300000000 ]
mass: 65.409000
- symbol: Zn # 49
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0330918600000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3331365700000000 ]
mass: 65.409000
- symbol: Zn # 51
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6331115700000000 ]
mass: 65.409000
- symbol: Zn # 52
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5997834300000000 ]
mass: 65.409000
- symbol: Zn # 53
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5664314300000000 ]
mass: 65.409000
- symbol: Zn # 54
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5331001200000000 ]
mass: 65.409000
- symbol: Zn # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4997476400000000 ]
mass: 65.409000
- symbol: Zn # 56
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4664143800000000 ]
mass: 65.409000
- symbol: Zn # 57
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4330664800000000 ]
mass: 65.409000
- symbol: Zn # 58
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3997212700000000 ]
mass: 65.409000
- symbol: Zn # 59
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3664251900000000 ]
mass: 65.409000
- symbol: Zn # 60
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6664698999999999 ]
mass: 65.409000
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
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.
