mp-15559-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.1694084399999998, 0.0000000000000000, 0.1263186000000000 ] # a
- [ 0.0000000000000000, 19.3132751800000015, 0.0000000000000000 ] # b
- [ -8.0106863700000002, 0.0000000000000000, 8.7479280199999998 ] # c
points:
- symbol: S # 1
coordinates: [ 0.4434861600000000, 0.0354966600000000, 0.5119152100000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.4434861600000000, 0.9645033400000000, 0.0119152100000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.3641549600000000, 0.0843383400000000, 0.1988199200000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.3641549600000000, 0.9156616600000000, 0.6988199200000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.8136847400000000, 0.0199352800000000, 0.9296360200000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.8136847400000000, 0.9800647200000000, 0.4296360200000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.4761326400000000, 0.4907375300000000, 0.2907650800000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.4761326400000000, 0.5092624700000000, 0.7907650800000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.4026274900000000, 0.4002785400000000, 0.5079779500000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.4026274900000000, 0.5997214600000000, 0.0079779500000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.5616711100000000, 0.1945884200000000, 0.7079383900000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.5616711100000000, 0.8054115800000000, 0.2079383900000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.2173546300000000, 0.2251915900000000, 0.3118317500000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2173546300000000, 0.7748084100000000, 0.8118317500000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.9686989800000000, 0.1577476300000000, 0.4587277400000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.9686989800000000, 0.8422523700000000, 0.9587277400000001 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.9854578600000000, 0.3998284000000000, 0.0890684500000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.9854578600000000, 0.6001716000000000, 0.5890684500000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.7874627300000000, 0.3220299100000000, 0.2450767200000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.7874627300000000, 0.6779700900000000, 0.7450767200000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.0192835600000000, 0.4606822400000000, 0.7850092000000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.0192835600000000, 0.5393177600000000, 0.2850092000000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.4359496900000000, 0.3442067600000000, 0.8363345599999999 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.4359496900000000, 0.6557932400000001, 0.3363345600000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.1840135900000000, 0.7231546000000000, 0.4746276200000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.1840135900000000, 0.2768454000000000, 0.9746276200000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.8293296300000000, 0.7081903500000000, 0.0820726500000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.8293296300000000, 0.2918096500000000, 0.5820726500000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.0078424200000000, 0.8878765700000000, 0.2764947900000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.0078424200000000, 0.1121234300000000, 0.7764947900000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.5815364600000000, 0.8335533500000000, 0.5384957600000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.5815364600000000, 0.1664466500000000, 0.0384957600000000 ]
mass: 32.065000
- symbol: K # 33
coordinates: [ 0.9256273200000000, 0.0496938100000000, 0.2390989200000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.9256273200000000, 0.9503061900000001, 0.7390989200000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.9986038200000000, 0.4434554200000000, 0.5032397400000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.9986038200000000, 0.5565445800000000, 0.0032397400000000 ]
mass: 39.098300
- symbol: Sb # 37
coordinates: [ 0.6011968800000000, 0.1522624700000000, 0.5277329700000000 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.6011968800000000, 0.8477375300000000, 0.0277329700000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.4259474000000000, 0.0480777900000000, 0.7085572999999999 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.4259474000000000, 0.9519222100000000, 0.2085573000000000 ]
mass: 121.760000
- symbol: Sb # 41
coordinates: [ 0.9938679600000000, 0.1352879800000000, 0.9751826200000000 ]
mass: 121.760000
- symbol: Sb # 42
coordinates: [ 0.9938679600000000, 0.8647120200000000, 0.4751826200000000 ]
mass: 121.760000
- symbol: Sb # 43
coordinates: [ 0.3736735500000000, 0.3667071600000000, 0.2952937800000000 ]
mass: 121.760000
- symbol: Sb # 44
coordinates: [ 0.3736735500000000, 0.6332928400000000, 0.7952937800000000 ]
mass: 121.760000
- symbol: Sb # 45
coordinates: [ 0.1835452400000000, 0.2631337400000000, 0.4918192100000000 ]
mass: 121.760000
- symbol: Sb # 46
coordinates: [ 0.1835452400000000, 0.7368662600000000, 0.9918192100000000 ]
mass: 121.760000
- symbol: Sb # 47
coordinates: [ 0.6024287900000000, 0.2112265000000000, 0.2403430100000000 ]
mass: 121.760000
- symbol: Sb # 48
coordinates: [ 0.6024287900000000, 0.7887735000000000, 0.7403430100000000 ]
mass: 121.760000
- symbol: Sb # 49
coordinates: [ 0.7976148000000000, 0.2850575400000000, 0.0461880600000000 ]
mass: 121.760000
- symbol: Sb # 50
coordinates: [ 0.7976148000000000, 0.7149424599999999, 0.5461880600000000 ]
mass: 121.760000
- symbol: Sb # 51
coordinates: [ 0.4292551300000000, 0.4569072900000000, 0.9583312500000000 ]
mass: 121.760000
- symbol: Sb # 52
coordinates: [ 0.4292551300000000, 0.5430927100000000, 0.4583312500000000 ]
mass: 121.760000
- symbol: Sb # 53
coordinates: [ 0.8385852700000000, 0.3516539700000000, 0.7726598000000000 ]
mass: 121.760000
- symbol: Sb # 54
coordinates: [ 0.8385852700000000, 0.6483460300000000, 0.2726598000000000 ]
mass: 121.760000
- symbol: Sb # 55
coordinates: [ 0.2032672100000000, 0.2274475300000000, 0.7906614700000000 ]
mass: 121.760000
- symbol: Sb # 56
coordinates: [ 0.2032672100000000, 0.7725524700000000, 0.2906614700000000 ]
mass: 121.760000
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.