mp-4325-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.6403625799999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.4654248499999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.9455955700000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4278547300000000, 0.7500000000000000, 0.4667234400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5721452700000000, 0.2500000000000000, 0.5332765600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9278547300000000, 0.7500000000000000, 0.0332765600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0721452700000000, 0.2500000000000000, 0.9667234400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3940804900000000, 0.7500000000000000, 0.2446613200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6059195100000000, 0.2500000000000000, 0.7553386800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8940804900000000, 0.7500000000000000, 0.2553386800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1059195100000000, 0.2500000000000000, 0.7446613200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6668177600000000, 0.4710041000000000, 0.0173187600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3331822400000000, 0.9710041000000000, 0.9826812400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1668177600000000, 0.0289959000000000, 0.4826812400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8331822400000000, 0.5289959000000000, 0.5173187600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1057589400000000, 0.9671218700000001, 0.1609283300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8942410600000000, 0.4671218700000000, 0.8390716700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6057589400000000, 0.5328781299999999, 0.3390716700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3942410600000000, 0.0328781300000000, 0.6609283300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8942410600000000, 0.0328781300000000, 0.8390716700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1057589400000000, 0.5328781299999999, 0.1609283300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3942410600000000, 0.4671218700000000, 0.6609283300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6057589400000000, 0.9671218700000001, 0.3390716700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2600589500000000, 0.2500000000000000, 0.3068910900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7399410500000000, 0.7500000000000000, 0.6931089100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7600589500000000, 0.2500000000000000, 0.1931089100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2399410500000000, 0.7500000000000000, 0.8068910900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4866133200000000, 0.2500000000000000, 0.1428025400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5133866800000000, 0.7500000000000000, 0.8571974600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9866133200000000, 0.2500000000000000, 0.3571974600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0133866800000000, 0.7500000000000000, 0.6428025400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1668177600000000, 0.4710041000000000, 0.4826812400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8331822400000000, 0.9710041000000000, 0.5173187600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6668177600000000, 0.0289959000000000, 0.0173187600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3331822400000000, 0.5289959000000000, 0.9826812400000000 ]
mass: 15.999400
- symbol: S # 33
coordinates: [ 0.4988367100000000, 0.2500000000000000, 0.6556735500000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.5011632900000000, 0.7500000000000000, 0.3443264500000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.9988367100000000, 0.2500000000000000, 0.8443264500000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.0011632900000000, 0.7500000000000000, 0.1556735500000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.3538621900000000, 0.7500000000000000, 0.9073477599999999 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.6461378100000000, 0.2500000000000000, 0.0926522400000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.8538621900000000, 0.7500000000000000, 0.5926522400000001 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.1461378100000000, 0.2500000000000000, 0.4073477600000000 ]
mass: 32.065000
- symbol: Zr # 41
coordinates: [ 0.2549942200000000, 0.7500000000000000, 0.6031644700000000 ]
mass: 91.224000
- symbol: Zr # 42
coordinates: [ 0.7450057800000000, 0.2500000000000000, 0.3968355300000000 ]
mass: 91.224000
- symbol: Zr # 43
coordinates: [ 0.7549942200000000, 0.7500000000000000, 0.8968355300000000 ]
mass: 91.224000
- symbol: Zr # 44
coordinates: [ 0.2450057800000000, 0.2500000000000000, 0.1031644700000000 ]
mass: 91.224000
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.