mp-1074-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.9637920100000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.9637920100000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.9637920100000006 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.5612150100000000, 0.9287179800000001, 0.8153481000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.5612150100000000, 0.0712820200000000, 0.1846519000000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.9287179800000001, 0.8153481000000000, 0.5612150100000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.0712820200000000, 0.8153481000000000, 0.4387849900000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.8153481000000000, 0.5612150100000000, 0.9287179800000001 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.1846519000000000, 0.4387849900000000, 0.9287179800000001 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.9387849900000000, 0.6846519000000000, 0.4287179800000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.9387849900000000, 0.3153481000000000, 0.5712820199999999 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.0612150100000000, 0.6846519000000000, 0.5712820199999999 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.3153481000000000, 0.5712820199999999, 0.9387849900000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.5712820199999999, 0.0612150100000000, 0.6846519000000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.5712820199999999, 0.9387849900000000, 0.3153481000000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.6846519000000000, 0.4287179800000000, 0.9387849900000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.4287179800000000, 0.9387849900000000, 0.6846519000000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.6846519000000000, 0.5712820199999999, 0.0612150100000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.0660700500000000, 0.0660700500000000, 0.0660700500000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.4287179800000000, 0.0612150100000000, 0.3153481000000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.1846519000000000, 0.5612150100000000, 0.0712820200000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.8153481000000000, 0.4387849900000000, 0.0712820200000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.9287179800000001, 0.1846519000000000, 0.4387849900000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.0712820200000000, 0.1846519000000000, 0.5612150100000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.4387849900000000, 0.0712820200000000, 0.8153481000000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.4387849900000000, 0.9287179800000001, 0.1846519000000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.0612150100000000, 0.3153481000000000, 0.4287179800000000 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.5660700500000000, 0.5660700500000000, 0.5660700500000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.9339299500000000, 0.0660700500000000, 0.9339299500000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.0660700500000000, 0.9339299500000000, 0.9339299500000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.9339299500000000, 0.9339299500000000, 0.0660700500000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.5660700500000000, 0.4339299500000000, 0.4339299500000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.4339299500000000, 0.4339299500000000, 0.5660700500000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.4339299500000000, 0.5660700500000000, 0.4339299500000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.3153481000000000, 0.4287179800000000, 0.0612150100000000 ]
mass: 28.085500
- symbol: Rb # 33
coordinates: [ 0.0652967700000000, 0.3362488700000000, 0.1412839900000000 ]
mass: 85.467800
- symbol: Rb # 34
coordinates: [ 0.8362488700000000, 0.4347032300000000, 0.3587160100000000 ]
mass: 85.467800
- symbol: Rb # 35
coordinates: [ 0.5652967700000000, 0.6412839900000000, 0.8362488700000000 ]
mass: 85.467800
- symbol: Rb # 36
coordinates: [ 0.4347032300000000, 0.6412839900000000, 0.1637511300000000 ]
mass: 85.467800
- symbol: Rb # 37
coordinates: [ 0.6412839900000000, 0.8362488700000000, 0.5652967700000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.3587160100000000, 0.1637511300000000, 0.5652967700000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.6637511300000000, 0.8587160100000000, 0.0652967700000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.6637511300000000, 0.1412839900000000, 0.9347032300000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.3362488700000000, 0.8587160100000000, 0.9347032300000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.1412839900000000, 0.9347032300000000, 0.6637511300000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.9347032300000000, 0.3362488700000000, 0.8587160100000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.9347032300000000, 0.6637511300000000, 0.1412839900000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.8587160100000000, 0.0652967700000000, 0.6637511300000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.0652967700000000, 0.6637511300000000, 0.8587160100000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.8587160100000000, 0.9347032300000000, 0.3362488700000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.1412839900000000, 0.0652967700000000, 0.3362488700000000 ]
mass: 85.467800
- symbol: Rb # 49
coordinates: [ 0.8362488700000000, 0.5652967700000000, 0.6412839900000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.3587160100000000, 0.8362488700000000, 0.4347032300000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.6412839900000000, 0.1637511300000000, 0.4347032300000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.5652967700000000, 0.3587160100000000, 0.1637511300000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.4347032300000000, 0.3587160100000000, 0.8362488700000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.1637511300000000, 0.4347032300000000, 0.6412839900000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.1637511300000000, 0.5652967700000000, 0.3587160100000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.3362488700000000, 0.1412839900000000, 0.0652967700000000 ]
mass: 85.467800
- symbol: Rb # 57
coordinates: [ 0.8329241300000000, 0.8329241300000000, 0.8329241300000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.6670758700000000, 0.3329241300000000, 0.6670758700000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.3329241300000000, 0.6670758700000000, 0.6670758700000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.6670758700000000, 0.6670758700000000, 0.3329241300000000 ]
mass: 85.467800
- symbol: Rb # 61
coordinates: [ 0.8329241300000000, 0.1670758700000000, 0.1670758700000000 ]
mass: 85.467800
- symbol: Rb # 62
coordinates: [ 0.1670758700000000, 0.1670758700000000, 0.8329241300000000 ]
mass: 85.467800
- symbol: Rb # 63
coordinates: [ 0.1670758700000000, 0.8329241300000000, 0.1670758700000000 ]
mass: 85.467800
- symbol: Rb # 64
coordinates: [ 0.3329241300000000, 0.3329241300000000, 0.3329241300000000 ]
mass: 85.467800
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.