mp-23926-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.2743331300000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.7311875699999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.7139700999999992 ] # c
points:
- symbol: H # 1
coordinates: [ 0.5897183000000000, 0.9769536700000000, 0.3086072200000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.0897183000000000, 0.5230463300000000, 0.6913927800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.4102817000000000, 0.0230463300000000, 0.3086072200000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.9102817000000000, 0.4769536700000000, 0.6913927800000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.4102817000000000, 0.0230463300000000, 0.6913927800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.9102817000000000, 0.4769536700000000, 0.3086072200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.5897183000000000, 0.9769536700000000, 0.6913927800000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.0897183000000000, 0.5230463300000000, 0.3086072200000000 ]
mass: 1.007940
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2395646500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7604353500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7604353500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2395646500000000 ]
mass: 15.999400
- symbol: Cl # 13
coordinates: [ 0.7968165500000000, 0.9230260100000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 14
coordinates: [ 0.2968165500000000, 0.5769739900000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 15
coordinates: [ 0.2031834500000000, 0.0769739900000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 16
coordinates: [ 0.7031834500000000, 0.4230260100000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 17
coordinates: [ 0.7495933299999999, 0.9406336900000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.2495933300000000, 0.5593663100000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.2504066700000000, 0.0593663100000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.7504066700000001, 0.4406336900000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.1178761100000000, 0.8126508099999999, 0.2526784200000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.6178761100000000, 0.6873491900000001, 0.7473215800000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.8821238900000000, 0.1873491900000000, 0.2526784200000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.3821238900000000, 0.3126508100000000, 0.7473215800000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.8821238900000000, 0.1873491900000000, 0.7473215800000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.3821238900000000, 0.3126508100000000, 0.2526784200000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.1178761100000000, 0.8126508099999999, 0.7473215800000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.6178761100000000, 0.6873491900000001, 0.2526784200000000 ]
mass: 35.453000
- symbol: K # 29
coordinates: [ 0.6043789000000001, 0.1951252800000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 30
coordinates: [ 0.1043789000000000, 0.3048747200000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 31
coordinates: [ 0.3956211000000000, 0.8048747200000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.8956210999999999, 0.6951252800000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.5804944500000000, 0.1543787100000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.0804944500000000, 0.3456212900000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.4195055500000000, 0.8456212900000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.9195055500000000, 0.6543787100000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: Hg # 37
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2275706300000000 ]
mass: 200.590000
- symbol: Hg # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7724293700000000 ]
mass: 200.590000
- symbol: Hg # 39
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7724293700000000 ]
mass: 200.590000
- symbol: Hg # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2275706300000000 ]
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.