mp-1217-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5339041499999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.5339041499999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.5339041499999997 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.0631063200000000, 0.4263321800000000, 0.3176553000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.0631063200000000, 0.5736678200000001, 0.6823447000000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.4263321800000000, 0.3176553000000000, 0.0631063200000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.5736678200000001, 0.3176553000000000, 0.9368936800000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.3176553000000000, 0.0631063200000000, 0.4263321800000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.6823447000000000, 0.9368936800000000, 0.4263321800000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.4368936800000000, 0.1823447000000000, 0.9263321799999999 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.4368936800000000, 0.8176553000000000, 0.0736678200000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.5631063200000000, 0.1823447000000000, 0.0736678200000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.8176553000000000, 0.0736678200000000, 0.4368936800000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.0736678200000000, 0.5631063200000000, 0.1823447000000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.0736678200000000, 0.4368936800000000, 0.8176553000000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.1823447000000000, 0.9263321799999999, 0.4368936800000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.9263321799999999, 0.4368936800000000, 0.1823447000000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.1823447000000000, 0.0736678200000000, 0.5631063200000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.5682777600000000, 0.5682777600000000, 0.5682777600000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.9263321799999999, 0.5631063200000000, 0.8176553000000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.6823447000000000, 0.0631063200000000, 0.5736678200000001 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.3176553000000000, 0.9368936800000000, 0.5736678200000001 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.4263321800000000, 0.6823447000000000, 0.9368936800000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.5736678200000001, 0.6823447000000000, 0.0631063200000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.9368936800000000, 0.5736678200000001, 0.3176553000000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.9368936800000000, 0.4263321800000000, 0.6823447000000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.5631063200000000, 0.8176553000000000, 0.9263321799999999 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.0682777600000000, 0.0682777600000000, 0.0682777600000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.4317222400000000, 0.5682777600000000, 0.4317222400000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.5682777600000000, 0.4317222400000000, 0.4317222400000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.4317222400000000, 0.4317222400000000, 0.5682777600000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.0682777600000000, 0.9317222400000000, 0.9317222400000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.9317222400000000, 0.9317222400000000, 0.0682777600000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.9317222400000000, 0.0682777600000000, 0.9317222400000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.8176553000000000, 0.9263321799999999, 0.5631063200000000 ]
mass: 28.085500
- symbol: K # 33
coordinates: [ 0.5659807600000000, 0.8363995400000001, 0.6413491600000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.3363995400000000, 0.9340192400000000, 0.8586508400000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.0659807600000000, 0.1413491600000000, 0.3363995400000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.9340192400000000, 0.1413491600000000, 0.6636004599999999 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.1413491600000000, 0.3363995400000000, 0.0659807600000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.8586508400000000, 0.6636004599999999, 0.0659807600000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.1636004600000000, 0.3586508400000000, 0.5659807600000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.1636004600000000, 0.6413491600000000, 0.4340192400000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.8363995400000001, 0.3586508400000000, 0.4340192400000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.6413491600000000, 0.4340192400000000, 0.1636004600000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.4340192400000000, 0.8363995400000001, 0.3586508400000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.4340192400000000, 0.1636004600000000, 0.6413491600000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.3586508400000000, 0.5659807600000000, 0.1636004600000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.5659807600000000, 0.1636004600000000, 0.3586508400000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.3586508400000000, 0.4340192400000000, 0.8363995400000001 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.6413491600000000, 0.5659807600000000, 0.8363995400000001 ]
mass: 39.098300
- symbol: K # 49
coordinates: [ 0.3363995400000000, 0.0659807600000000, 0.1413491600000000 ]
mass: 39.098300
- symbol: K # 50
coordinates: [ 0.8586508400000000, 0.3363995400000000, 0.9340192400000000 ]
mass: 39.098300
- symbol: K # 51
coordinates: [ 0.1413491600000000, 0.6636004599999999, 0.9340192400000000 ]
mass: 39.098300
- symbol: K # 52
coordinates: [ 0.0659807600000000, 0.8586508400000000, 0.6636004599999999 ]
mass: 39.098300
- symbol: K # 53
coordinates: [ 0.9340192400000000, 0.8586508400000000, 0.3363995400000000 ]
mass: 39.098300
- symbol: K # 54
coordinates: [ 0.6636004599999999, 0.9340192400000000, 0.1413491600000000 ]
mass: 39.098300
- symbol: K # 55
coordinates: [ 0.6636004599999999, 0.0659807600000000, 0.8586508400000000 ]
mass: 39.098300
- symbol: K # 56
coordinates: [ 0.8363995400000001, 0.6413491600000000, 0.5659807600000000 ]
mass: 39.098300
- symbol: K # 57
coordinates: [ 0.3333492700000000, 0.3333492700000000, 0.3333492700000000 ]
mass: 39.098300
- symbol: K # 58
coordinates: [ 0.1666507300000000, 0.8333492700000000, 0.1666507300000000 ]
mass: 39.098300
- symbol: K # 59
coordinates: [ 0.8333492700000000, 0.1666507300000000, 0.1666507300000000 ]
mass: 39.098300
- symbol: K # 60
coordinates: [ 0.1666507300000000, 0.1666507300000000, 0.8333492700000000 ]
mass: 39.098300
- symbol: K # 61
coordinates: [ 0.3333492700000000, 0.6666507300000000, 0.6666507300000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.6666507300000000, 0.6666507300000000, 0.3333492700000000 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.6666507300000000, 0.3333492700000000, 0.6666507300000000 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.8333492700000000, 0.8333492700000000, 0.8333492700000000 ]
mass: 39.098300
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.