mp-24822-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.5503429400000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.5503429400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.2355654600000001 ] # c
points:
- symbol: H # 1
coordinates: [ 0.5567163500000000, 0.8196056200000000, 0.1182607300000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.4432836500000000, 0.1803943800000000, 0.1182607300000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.3196056200000000, 0.0567163500000000, 0.3817392700000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.8196056200000000, 0.4432836500000000, 0.1182607300000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.1803943800000000, 0.5567163500000000, 0.1182607300000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.9432836500000000, 0.3196056200000000, 0.3817392700000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.0567163500000000, 0.6803943800000000, 0.3817392700000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.6803943800000000, 0.9432836500000000, 0.3817392700000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.4432836500000000, 0.1803943800000000, 0.8817392700000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.5567163500000000, 0.8196056200000000, 0.8817392700000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.6803943800000000, 0.9432836500000000, 0.6182607300000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.1803943800000000, 0.5567163500000000, 0.8817392700000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.8196056200000000, 0.4432836500000000, 0.8817392700000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.0567163500000000, 0.6803943800000000, 0.6182607300000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.9432836500000000, 0.3196056200000000, 0.6182607300000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.3196056200000000, 0.0567163500000000, 0.6182607300000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1717238300000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3282761700000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8282761700000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6717238300000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.7520143400000000, 0.0954673100000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.9045326900000000, 0.7520143400000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.0954673100000000, 0.2479856600000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.2520143400000000, 0.4045326900000000, 0.5000000000000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.7479856600000000, 0.5954673100000000, 0.5000000000000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.2479856600000000, 0.9045326900000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.5954673100000000, 0.2520143400000000, 0.5000000000000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.4045326900000000, 0.7479856600000000, 0.5000000000000000 ]
mass: 1.007940
- symbol: Na # 29
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.2967140900000000, 0.7967140900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.2032859100000000, 0.2967140900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.7967140900000000, 0.7032859100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.7032859100000000, 0.2032859100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.2967140900000000, 0.7967140900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.2032859100000000, 0.2967140900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.7967140900000000, 0.7032859100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.7032859100000000, 0.2032859100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Al # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 40
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
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
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.