Materials id 17792 / K2Hg3(GeS4)2 / 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-17792-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-17792/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 19.2511879899999983, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.6447979000000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.3442304099999998 ] # c
points:
- symbol: S # 1
coordinates: [ 0.6319673700000000, 0.0986480700000000, 0.3126945800000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.3680326300000000, 0.9013519300000000, 0.3126945800000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.8680326300000000, 0.0986480700000000, 0.8126945800000001 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.1319673700000000, 0.9013519300000000, 0.8126945800000001 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.8761001899999999, 0.9829113200000000, 0.3053929600000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.1238998100000000, 0.0170886800000000, 0.3053929600000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.6238998100000001, 0.9829113200000000, 0.8053929600000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.3761001900000000, 0.0170886800000000, 0.8053929600000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.9621160900000000, 0.2678858400000000, 0.5123570100000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0378839100000000, 0.7321141600000000, 0.5123570100000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.5378839100000000, 0.7678858400000000, 0.5123570100000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.4621160900000000, 0.2321141600000000, 0.5123570100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7709533700000000, 0.2922446100000000, 0.5148077300000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2290466300000000, 0.7077553900000000, 0.5148077300000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.2709533700000000, 0.2077553900000000, 0.5148077300000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.7290466300000000, 0.7922446100000000, 0.5148077300000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.6319673700000000, 0.5986480700000000, 0.8126945800000001 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.3680326300000000, 0.4013519300000000, 0.8126945800000001 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.8680326300000000, 0.5986480700000000, 0.3126945800000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.1319673700000000, 0.4013519300000000, 0.3126945800000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.8761001899999999, 0.4829113200000000, 0.8053929600000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.1238998100000000, 0.5170886800000000, 0.8053929600000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.6238998100000001, 0.4829113200000000, 0.3053929600000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.3761001900000000, 0.5170886800000000, 0.3053929600000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.9621160900000000, 0.7678858400000000, 0.0123570100000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.0378839100000000, 0.2321141600000000, 0.0123570100000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.5378839100000000, 0.2678858400000000, 0.0123570100000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.4621160900000000, 0.7321141600000000, 0.0123570100000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.7709533700000000, 0.7922446100000000, 0.0148077300000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.2290466300000000, 0.2077553900000000, 0.0148077300000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.2709533700000000, 0.7077553900000000, 0.0148077300000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.7290466300000000, 0.2922446100000000, 0.0148077300000000 ]
mass: 32.065000
- symbol: K # 33
coordinates: [ 0.8838861800000000, 0.7990027400000000, 0.6525330499999999 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.1161138200000000, 0.2009972600000000, 0.6525330499999999 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.6161138200000000, 0.2990027400000000, 0.6525330499999999 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.3838861800000000, 0.7009972600000000, 0.6525330499999999 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.8838861800000000, 0.2990027400000000, 0.1525330500000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.1161138200000000, 0.7009972600000000, 0.1525330500000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.6161138200000000, 0.7990027400000000, 0.1525330500000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.3838861800000000, 0.2009972600000000, 0.1525330500000000 ]
mass: 39.098300
- symbol: Ge # 41
coordinates: [ 0.8649286500000000, 0.2895036700000000, 0.6608068000000000 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.1350713500000000, 0.7104963300000000, 0.6608068000000000 ]
mass: 72.640000
- symbol: Ge # 43
coordinates: [ 0.6350713500000000, 0.7895036700000000, 0.6608068000000000 ]
mass: 72.640000
- symbol: Ge # 44
coordinates: [ 0.3649286500000000, 0.2104963300000000, 0.6608068000000000 ]
mass: 72.640000
- symbol: Ge # 45
coordinates: [ 0.8649286500000000, 0.7895036700000000, 0.1608068000000000 ]
mass: 72.640000
- symbol: Ge # 46
coordinates: [ 0.1350713500000000, 0.2104963300000000, 0.1608068000000000 ]
mass: 72.640000
- symbol: Ge # 47
coordinates: [ 0.6350713500000000, 0.2895036700000000, 0.1608068000000000 ]
mass: 72.640000
- symbol: Ge # 48
coordinates: [ 0.3649286500000000, 0.7104963300000000, 0.1608068000000000 ]
mass: 72.640000
- symbol: Hg # 49
coordinates: [ 0.7549823900000000, 0.0446524400000000, 0.3508739100000000 ]
mass: 200.590000
- symbol: Hg # 50
coordinates: [ 0.2450176100000000, 0.9553475600000000, 0.3508739100000000 ]
mass: 200.590000
- symbol: Hg # 51
coordinates: [ 0.7450176100000000, 0.0446524400000000, 0.8508739100000000 ]
mass: 200.590000
- symbol: Hg # 52
coordinates: [ 0.2549823900000000, 0.9553475600000000, 0.8508739100000000 ]
mass: 200.590000
- symbol: Hg # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0143678500000000 ]
mass: 200.590000
- symbol: Hg # 54
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5143678500000000 ]
mass: 200.590000
- symbol: Hg # 55
coordinates: [ 0.7549823900000000, 0.5446524400000000, 0.8508739100000000 ]
mass: 200.590000
- symbol: Hg # 56
coordinates: [ 0.2450176100000000, 0.4553475600000000, 0.8508739100000000 ]
mass: 200.590000
- symbol: Hg # 57
coordinates: [ 0.7450176100000000, 0.5446524400000000, 0.3508739100000000 ]
mass: 200.590000
- symbol: Hg # 58
coordinates: [ 0.2549823900000000, 0.4553475600000000, 0.3508739100000000 ]
mass: 200.590000
- symbol: Hg # 59
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5143678500000000 ]
mass: 200.590000
- symbol: Hg # 60
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0143678500000000 ]
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.
