mp-5433-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.0086673600000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.3514083499999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, -0.0000000000000000, 7.4861699200000000 ] # c
points:
- symbol: O # 1
coordinates: [ -0.0000000000000000, 0.5661043000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ -0.0000000000000000, 0.4338957000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6303900900000000, 0.4680516100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3696099100000000, 0.5319483900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3696099100000000, 0.4680516100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6303900900000000, 0.5319483900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8753039700000000, 0.3131436200000000, 0.9606377100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1246960300000000, 0.6868563800000000, 0.4606377100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1246960300000000, 0.3131436200000000, 0.9606377100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8753039700000000, 0.6868563800000000, 0.4606377100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8753039700000000, 0.3131436200000000, 0.5393622900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1246960300000000, 0.6868563800000000, 0.0393622900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8753039700000000, 0.6868563800000000, 0.0393622900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1246960300000000, 0.3131436200000000, 0.5393622900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5000000000000000, 0.0661043000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5000000000000000, 0.9338957000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1303900900000000, 0.9680516100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8696099100000000, 0.0319483900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8696099100000000, 0.9680516100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1303900900000000, 0.0319483900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3753039700000000, 0.8131436200000000, 0.9606377100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6246960300000000, 0.1868563800000000, 0.4606377100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6246960300000000, 0.8131436200000000, 0.9606377100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3753039700000000, 0.1868563800000000, 0.4606377100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3753039700000000, 0.8131436200000000, 0.5393622900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6246960300000000, 0.1868563800000000, 0.0393622900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3753039700000000, 0.1868563800000000, 0.0393622900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6246960300000000, 0.8131436200000000, 0.5393622900000000 ]
mass: 15.999400
- symbol: Ru # 29
coordinates: [ -0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 101.070000
- symbol: Ru # 30
coordinates: [ -0.0000000000000000, 0.5000000000000000, -0.0000000000000000 ]
mass: 101.070000
- symbol: Ru # 31
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 101.070000
- symbol: Ru # 32
coordinates: [ 0.5000000000000000, 0.0000000000000000, -0.0000000000000000 ]
mass: 101.070000
- symbol: Pr # 33
coordinates: [ 0.2211539000000000, 0.6845490900000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 34
coordinates: [ 0.7788461000000000, 0.3154509100000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 35
coordinates: [ 0.7788461000000000, 0.6845490900000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 36
coordinates: [ 0.2211539000000000, 0.3154509100000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 37
coordinates: [ -0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 38
coordinates: [ -0.0000000000000000, 0.0000000000000000, -0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 39
coordinates: [ 0.7211539000000000, 0.1845490900000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 40
coordinates: [ 0.2788461000000000, 0.8154509100000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 41
coordinates: [ 0.2788461000000000, 0.1845490900000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 42
coordinates: [ 0.7211539000000000, 0.8154509100000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 43
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 44
coordinates: [ 0.5000000000000000, 0.5000000000000000, -0.0000000000000000 ]
mass: 140.907650
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.