mp-24421-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5335892999999992, 0.0000000000000000, -0.0035771900000000 ] # a
- [ 0.0000000000000000, 7.8540964799999999, 0.0000000000000000 ] # b
- [ -5.9005691499999999, 0.0000000000000000, 6.6174887800000004 ] # c
points:
- symbol: H # 1
coordinates: [ 0.5435216700000000, 0.7704560200000000, 0.3690579700000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.9564783300000000, 0.2704560200000000, 0.1309420300000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.4564783300000000, 0.2295439800000000, 0.6309420300000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.0435216700000000, 0.7295439800000000, 0.8690579700000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.0435216700000000, 0.2704560200000000, 0.3690579700000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.4564783300000000, 0.7704560200000000, 0.1309420300000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.9564783300000000, 0.7295439800000000, 0.6309420300000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.5435216700000000, 0.2295439800000000, 0.8690579700000000 ]
mass: 1.007940
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.6976967300000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.3023032700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1895951500000000, 0.5916936400000000, 0.5266769100000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8104048500000000, 0.5916936400000000, 0.9733230899999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8104048500000000, 0.4083063600000000, 0.4733230900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1895951500000000, 0.4083063600000000, 0.0266769100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6127143600000000, 0.8572693800000000, 0.6101675100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3872856400000000, 0.8572693800000000, 0.8898324900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3872856400000000, 0.1427306200000000, 0.3898324900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6127143600000000, 0.1427306200000000, 0.1101675100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8469131200000000, 0.9803052300000000, 0.8612981500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6530868800000000, 0.4803052300000000, 0.6387018500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1530868800000000, 0.0196947700000000, 0.1387018500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3469131200000000, 0.5196947700000000, 0.3612981500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.1976967300000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.8023032700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6895951500000000, 0.0916936400000000, 0.5266769100000001 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3104048500000000, 0.0916936400000000, 0.9733230899999999 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3104048500000000, 0.9083063600000000, 0.4733230900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6895951500000000, 0.9083063600000000, 0.0266769100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1127143600000000, 0.3572693800000000, 0.6101675100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8872856400000000, 0.3572693800000000, 0.8898324900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8872856400000000, 0.6427306200000000, 0.3898324900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1127143600000000, 0.6427306200000000, 0.1101675100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3469131200000000, 0.4803052300000000, 0.8612981500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1530868800000000, 0.9803052300000000, 0.6387018500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6530868800000000, 0.5196947700000000, 0.1387018500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8469131200000000, 0.0196947700000000, 0.3612981500000000 ]
mass: 15.999400
- symbol: Cl # 37
coordinates: [ 0.1931611400000000, 0.4772706400000000, 0.1885199000000000 ]
mass: 35.453000
- symbol: Cl # 38
coordinates: [ 0.8068388600000000, 0.4772706400000000, 0.3114801000000000 ]
mass: 35.453000
- symbol: Cl # 39
coordinates: [ 0.8068388600000000, 0.5227293600000000, 0.8114801000000000 ]
mass: 35.453000
- symbol: Cl # 40
coordinates: [ 0.1931611400000000, 0.5227293600000000, 0.6885199000000000 ]
mass: 35.453000
- symbol: Cl # 41
coordinates: [ 0.6931611400000000, 0.9772706400000000, 0.1885199000000000 ]
mass: 35.453000
- symbol: Cl # 42
coordinates: [ 0.3068388600000000, 0.9772706400000000, 0.3114801000000000 ]
mass: 35.453000
- symbol: Cl # 43
coordinates: [ 0.3068388600000000, 0.0227293600000000, 0.8114801000000000 ]
mass: 35.453000
- symbol: Cl # 44
coordinates: [ 0.6931611400000000, 0.0227293600000000, 0.6885199000000000 ]
mass: 35.453000
- symbol: Ba # 45
coordinates: [ 0.5000000000000000, 0.3583982100000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.5000000000000000, 0.6416017899999999, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.0000000000000000, 0.8583982100000001, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.0000000000000000, 0.1416017900000000, 0.7500000000000000 ]
mass: 137.327000
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
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.