mp-17123-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.1176723200000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.1088046200000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.2073518900000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.3731774200000000, 0.5527369800000000, 0.7237984500000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.1268225800000000, 0.4472630200000000, 0.2237984500000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.1268225800000000, 0.5527369800000000, 0.7762015500000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.3731774200000000, 0.4472630200000000, 0.2762015500000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.6268225800000000, 0.4472630200000000, 0.2762015500000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.8731774200000000, 0.5527369800000000, 0.7762015500000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.8731774200000000, 0.4472630200000000, 0.2237984500000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.6268225800000000, 0.5527369800000000, 0.7237984500000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.8715456900000000, 0.7222966100000000, 0.0590169200000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.1284543100000000, 0.7777033900000000, 0.5590169200000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.1284543100000000, 0.2222966100000000, 0.4409830800000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.8715456900000000, 0.2777033900000000, 0.9409830800000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.1284543100000000, 0.2777033900000000, 0.9409830800000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.8715456900000000, 0.2222966100000000, 0.4409830800000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.8715456900000000, 0.7777033900000000, 0.5590169200000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.1284543100000000, 0.7222966100000000, 0.0590169200000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.8731774200000000, 0.0527369800000000, 0.7237984500000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.6268225800000000, 0.9472630200000000, 0.2237984500000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.6268225800000000, 0.0527369800000000, 0.7762015500000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.8731774200000000, 0.9472630200000000, 0.2762015500000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.1268225800000000, 0.9472630200000000, 0.2762015500000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.3731774200000000, 0.0527369800000000, 0.7762015500000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.3731774200000000, 0.9472630200000000, 0.2237984500000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.1268225800000000, 0.0527369800000000, 0.7237984500000000 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.3715456900000000, 0.2222966100000000, 0.0590169200000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.6284543100000000, 0.2777033900000000, 0.5590169200000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.6284543100000000, 0.7222966100000000, 0.4409830800000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.3715456900000000, 0.7777033900000000, 0.9409830800000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.6284543100000000, 0.7777033900000000, 0.9409830800000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.3715456900000000, 0.7222966100000000, 0.4409830800000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.3715456900000000, 0.2777033900000000, 0.5590169200000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.6284543100000000, 0.2222966100000000, 0.0590169200000000 ]
mass: 28.085500
- symbol: Os # 33
coordinates: [ 0.0000000000000000, 0.8121278300000000, 0.8184329900000000 ]
mass: 190.230000
- symbol: Os # 34
coordinates: [ 0.0000000000000000, 0.6878721700000000, 0.3184329900000000 ]
mass: 190.230000
- symbol: Os # 35
coordinates: [ 0.0000000000000000, 0.3121278300000000, 0.6815670100000000 ]
mass: 190.230000
- symbol: Os # 36
coordinates: [ 0.0000000000000000, 0.1878721700000000, 0.1815670100000000 ]
mass: 190.230000
- symbol: Os # 37
coordinates: [ 0.2146552500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 190.230000
- symbol: Os # 38
coordinates: [ 0.2853447500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 190.230000
- symbol: Os # 39
coordinates: [ 0.7853447500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 190.230000
- symbol: Os # 40
coordinates: [ 0.7146552500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 190.230000
- symbol: Os # 41
coordinates: [ 0.5000000000000000, 0.3121278300000000, 0.8184329900000000 ]
mass: 190.230000
- symbol: Os # 42
coordinates: [ 0.5000000000000000, 0.1878721700000000, 0.3184329900000000 ]
mass: 190.230000
- symbol: Os # 43
coordinates: [ 0.5000000000000000, 0.8121278300000000, 0.6815670100000000 ]
mass: 190.230000
- symbol: Os # 44
coordinates: [ 0.5000000000000000, 0.6878721700000000, 0.1815670100000000 ]
mass: 190.230000
- symbol: Os # 45
coordinates: [ 0.7146552500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 190.230000
- symbol: Os # 46
coordinates: [ 0.7853447500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 190.230000
- symbol: Os # 47
coordinates: [ 0.2853447500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 190.230000
- symbol: Os # 48
coordinates: [ 0.2146552500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 190.230000
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
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.