Materials id 18115 / K2Sn2Hg3S8 / Aea2 (41)¶
- Date page updated: 2018-4-17
- Space group type: Aea2 (41) / A 2 -2ac
- Number of formula units (Z): 4
- Phonon raw data:
mp-18115-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-18115/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 19.5689814700000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.8745367200000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.4600372099999994 ] # c
points:
- symbol: S # 1
coordinates: [ 0.6325048599999999, 0.0823049100000000, 0.3225901300000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.3674951400000000, 0.9176950900000000, 0.3225901300000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.8674951400000001, 0.0823049100000000, 0.8225901300000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.1325048600000000, 0.9176950900000000, 0.8225901300000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.8755487300000000, 0.9885889100000000, 0.3188969400000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.1244512700000000, 0.0114110900000000, 0.3188969400000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.6244512700000000, 0.9885889100000000, 0.8188969400000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.3755487300000000, 0.0114110900000000, 0.8188969400000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.9700277600000000, 0.2690721400000000, 0.5032958800000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0299722400000000, 0.7309278600000000, 0.5032958800000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.5299722400000000, 0.7690721400000000, 0.5032958800000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.4700277600000000, 0.2309278600000000, 0.5032958800000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7673914600000000, 0.2872969100000000, 0.5044925200000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2326085400000000, 0.7127030900000000, 0.5044925200000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.2673914600000000, 0.2127030900000000, 0.5044925200000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.7326085400000000, 0.7872969100000000, 0.5044925200000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.6325048599999999, 0.5823049100000000, 0.8225901300000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.3674951400000000, 0.4176950900000000, 0.8225901300000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.8674951400000001, 0.5823049100000000, 0.3225901300000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.1325048600000000, 0.4176950900000000, 0.3225901300000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.8755487300000000, 0.4885889100000000, 0.8188969400000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.1244512700000000, 0.5114110900000000, 0.8188969400000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.6244512700000000, 0.4885889100000000, 0.3188969400000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.3755487300000000, 0.5114110900000000, 0.3188969400000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.9700277600000000, 0.7690721400000000, 0.0032958800000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.0299722400000000, 0.2309278600000000, 0.0032958800000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.5299722400000000, 0.2690721400000000, 0.0032958800000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.4700277600000000, 0.7309278600000000, 0.0032958800000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.7673914600000000, 0.7872969100000000, 0.0044925200000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.2326085400000000, 0.2127030900000000, 0.0044925200000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.2673914600000000, 0.7127030900000000, 0.0044925200000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.7326085400000000, 0.2872969100000000, 0.0044925200000000 ]
mass: 32.065000
- symbol: K # 33
coordinates: [ 0.8814769900000000, 0.7915177200000000, 0.6572802200000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.1185230100000000, 0.2084822800000000, 0.6572802200000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.6185230100000000, 0.2915177200000000, 0.6572802200000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.3814769900000000, 0.7084822800000000, 0.6572802200000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.8814769900000000, 0.2915177200000000, 0.1572802200000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.1185230100000000, 0.7084822800000000, 0.1572802200000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.6185230100000000, 0.7915177200000000, 0.1572802200000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.3814769900000000, 0.2084822800000000, 0.1572802200000000 ]
mass: 39.098300
- symbol: Sn # 41
coordinates: [ 0.8667382700000000, 0.2849073700000000, 0.6625970700000000 ]
mass: 118.710000
- symbol: Sn # 42
coordinates: [ 0.1332617300000000, 0.7150926300000000, 0.6625970700000000 ]
mass: 118.710000
- symbol: Sn # 43
coordinates: [ 0.6332617300000000, 0.7849073700000000, 0.6625970700000000 ]
mass: 118.710000
- symbol: Sn # 44
coordinates: [ 0.3667382700000000, 0.2150926300000000, 0.6625970700000000 ]
mass: 118.710000
- symbol: Sn # 45
coordinates: [ 0.8667382700000000, 0.7849073700000000, 0.1625970700000000 ]
mass: 118.710000
- symbol: Sn # 46
coordinates: [ 0.1332617300000000, 0.2150926300000000, 0.1625970700000000 ]
mass: 118.710000
- symbol: Sn # 47
coordinates: [ 0.6332617300000000, 0.2849073700000000, 0.1625970700000000 ]
mass: 118.710000
- symbol: Sn # 48
coordinates: [ 0.3667382700000000, 0.7150926300000000, 0.1625970700000000 ]
mass: 118.710000
- symbol: Hg # 49
coordinates: [ 0.7547333100000000, 0.0387972100000000, 0.3536810900000000 ]
mass: 200.590000
- symbol: Hg # 50
coordinates: [ 0.2452666900000000, 0.9612027900000000, 0.3536810900000000 ]
mass: 200.590000
- symbol: Hg # 51
coordinates: [ 0.7452666900000000, 0.0387972100000000, 0.8536810900000000 ]
mass: 200.590000
- symbol: Hg # 52
coordinates: [ 0.2547333100000000, 0.9612027900000000, 0.8536810900000000 ]
mass: 200.590000
- symbol: Hg # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0076622600000000 ]
mass: 200.590000
- symbol: Hg # 54
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5076622600000000 ]
mass: 200.590000
- symbol: Hg # 55
coordinates: [ 0.7547333100000000, 0.5387972100000000, 0.8536810900000000 ]
mass: 200.590000
- symbol: Hg # 56
coordinates: [ 0.2452666900000000, 0.4612027900000000, 0.8536810900000000 ]
mass: 200.590000
- symbol: Hg # 57
coordinates: [ 0.7452666900000000, 0.5387972100000000, 0.3536810900000000 ]
mass: 200.590000
- symbol: Hg # 58
coordinates: [ 0.2547333100000000, 0.4612027900000000, 0.3536810900000000 ]
mass: 200.590000
- symbol: Hg # 59
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5076622600000000 ]
mass: 200.590000
- symbol: Hg # 60
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0076622600000000 ]
mass: 200.590000
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.
