mp-1714-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.7761321399999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.7037398300000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.7398847499999999 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.1264575900000000, 0.5448664000000000, 0.2266123600000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.3735424100000000, 0.4551336000000000, 0.7266123600000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.3735424100000000, 0.5448664000000000, 0.2733876400000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.1264575900000000, 0.4551336000000000, 0.7733876400000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.8735424100000000, 0.4551336000000000, 0.7733876400000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.6264575900000000, 0.5448664000000000, 0.2733876400000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.6264575900000000, 0.4551336000000000, 0.7266123600000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.8735424100000000, 0.5448664000000000, 0.2266123600000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.1283464800000000, 0.2736491500000000, 0.0501114400000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.8716535200000000, 0.2263508500000000, 0.5501114400000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.8716535200000000, 0.7736491500000000, 0.4498885600000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.1283464800000000, 0.7263508500000000, 0.9498885600000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.8716535200000000, 0.7263508500000000, 0.9498885600000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.1283464800000000, 0.7736491500000000, 0.4498885600000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.1283464800000000, 0.2263508500000000, 0.5501114400000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.8716535200000000, 0.2736491500000000, 0.0501114400000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.6264575900000000, 0.0448664000000000, 0.2266123600000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.8735424100000000, 0.9551336000000000, 0.7266123600000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.8735424100000000, 0.0448664000000000, 0.2733876400000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.6264575900000000, 0.9551336000000000, 0.7733876400000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.3735424100000000, 0.9551336000000000, 0.7733876400000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.1264575900000000, 0.0448664000000000, 0.2733876400000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.1264575900000000, 0.9551336000000000, 0.7266123600000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.3735424100000000, 0.0448664000000000, 0.2266123600000000 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.6283464800000000, 0.7736491500000000, 0.0501114400000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.3716535200000000, 0.7263508500000000, 0.5501114400000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.3716535200000000, 0.2736491500000000, 0.4498885600000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.6283464800000000, 0.2263508500000000, 0.9498885600000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.3716535200000000, 0.2263508500000000, 0.9498885600000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.6283464800000000, 0.2736491500000000, 0.4498885600000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.6283464800000000, 0.7263508500000000, 0.5501114400000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.3716535200000000, 0.7736491500000000, 0.0501114400000000 ]
mass: 28.085500
- symbol: Fe # 33
coordinates: [ 0.0000000000000000, 0.1922271100000000, 0.8125447000000000 ]
mass: 55.845000
- symbol: Fe # 34
coordinates: [ 0.0000000000000000, 0.3077728900000000, 0.3125447000000000 ]
mass: 55.845000
- symbol: Fe # 35
coordinates: [ 0.0000000000000000, 0.6922271100000000, 0.6874553000000000 ]
mass: 55.845000
- symbol: Fe # 36
coordinates: [ 0.0000000000000000, 0.8077728900000000, 0.1874553000000000 ]
mass: 55.845000
- symbol: Fe # 37
coordinates: [ 0.2161536800000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 55.845000
- symbol: Fe # 38
coordinates: [ 0.2838463200000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 55.845000
- symbol: Fe # 39
coordinates: [ 0.7838463200000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 55.845000
- symbol: Fe # 40
coordinates: [ 0.7161536800000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 55.845000
- symbol: Fe # 41
coordinates: [ 0.5000000000000000, 0.6922271100000000, 0.8125447000000000 ]
mass: 55.845000
- symbol: Fe # 42
coordinates: [ 0.5000000000000000, 0.8077728900000000, 0.3125447000000000 ]
mass: 55.845000
- symbol: Fe # 43
coordinates: [ 0.5000000000000000, 0.1922271100000000, 0.6874553000000000 ]
mass: 55.845000
- symbol: Fe # 44
coordinates: [ 0.5000000000000000, 0.3077728900000000, 0.1874553000000000 ]
mass: 55.845000
- symbol: Fe # 45
coordinates: [ 0.7161536800000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 55.845000
- symbol: Fe # 46
coordinates: [ 0.7838463200000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 55.845000
- symbol: Fe # 47
coordinates: [ 0.2838463200000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 55.845000
- symbol: Fe # 48
coordinates: [ 0.2161536800000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 55.845000
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.