mp-3592-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.3766774099999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.6464254799999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.3954847299999997 ] # c
points:
- symbol: S # 1
coordinates: [ 0.2832455600000000, 0.3238840200000000, 0.6085511600000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.7832455600000000, 0.1761159800000000, 0.3914488400000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.2167544400000000, 0.8238840200000001, 0.3914488400000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.7167544400000000, 0.6761159799999999, 0.6085511600000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.7167544400000000, 0.6761159799999999, 0.3914488400000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.2167544400000000, 0.8238840200000001, 0.6085511600000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.7832455600000000, 0.1761159800000000, 0.6085511600000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.2832455600000000, 0.3238840200000000, 0.3914488400000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.7962441500000000, 0.6388001000000000, 0.8499687000000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.7962441500000000, 0.3611999000000000, 0.6500313000000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.2037558500000000, 0.6388001000000000, 0.6500313000000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.2037558500000000, 0.3611999000000000, 0.8499687000000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.2037558500000000, 0.3611999000000000, 0.1500313000000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2037558500000000, 0.6388001000000000, 0.3499687000000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.7962441500000000, 0.3611999000000000, 0.3499687000000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.7962441500000000, 0.6388001000000000, 0.1500313000000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.4260648200000000, 0.3456669100000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.9260648200000000, 0.1543330900000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.0739351800000000, 0.8456669100000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.5739351800000000, 0.6543330900000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.7832455600000000, 0.8238840200000001, 0.1085511600000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.2832455600000000, 0.6761159799999999, 0.8914488400000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.7167544400000000, 0.3238840200000000, 0.8914488400000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.2167544400000000, 0.1761159800000000, 0.1085511600000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.2167544400000000, 0.1761159800000000, 0.8914488400000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.7167544400000000, 0.3238840200000000, 0.1085511600000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.2832455600000000, 0.6761159799999999, 0.1085511600000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.7832455600000000, 0.8238840200000001, 0.8914488400000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.2962441500000000, 0.1388001000000000, 0.3499687000000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.2962441500000000, 0.8611999000000000, 0.1500313000000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.7037558500000000, 0.1388001000000000, 0.1500313000000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.7037558500000000, 0.8611999000000000, 0.3499687000000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.7037558500000000, 0.8611999000000000, 0.6500313000000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.7037558500000000, 0.1388001000000000, 0.8499687000000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.2962441500000000, 0.8611999000000000, 0.8499687000000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.2962441500000000, 0.1388001000000000, 0.6500313000000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.9260648200000000, 0.8456669100000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.4260648200000000, 0.6543330900000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.5739351800000000, 0.3456669100000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.0739351800000000, 0.1543330900000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: K # 41
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: Au # 49
coordinates: [ 0.0000000000000000, 0.6369003600000001, 0.7500000000000000 ]
mass: 196.966569
- symbol: Au # 50
coordinates: [ 0.0000000000000000, 0.3630996400000000, 0.7500000000000000 ]
mass: 196.966569
- symbol: Au # 51
coordinates: [ 0.0000000000000000, 0.3630996400000000, 0.2500000000000000 ]
mass: 196.966569
- symbol: Au # 52
coordinates: [ 0.0000000000000000, 0.6369003600000001, 0.2500000000000000 ]
mass: 196.966569
- symbol: Au # 53
coordinates: [ 0.5000000000000000, 0.1369003600000000, 0.2500000000000000 ]
mass: 196.966569
- symbol: Au # 54
coordinates: [ 0.5000000000000000, 0.8630996399999999, 0.2500000000000000 ]
mass: 196.966569
- symbol: Au # 55
coordinates: [ 0.5000000000000000, 0.8630996399999999, 0.7500000000000000 ]
mass: 196.966569
- symbol: Au # 56
coordinates: [ 0.5000000000000000, 0.1369003600000000, 0.7500000000000000 ]
mass: 196.966569
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
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.