mp-5403-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.0094502399999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.9415653099999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.3397953099999995 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7500000000000000, 0.7755429400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2500000000000000, 0.7244570600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7500000000000000, 0.7244570600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2500000000000000, 0.7755429400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0000000000000000, 0.6006016300000000, 0.8630145100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5000000000000000, 0.8993983700000000, 0.1369854900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0000000000000000, 0.8993983700000000, 0.3630145100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5000000000000000, 0.8316631700000000, 0.5622876999999999 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0000000000000000, 0.8316631700000000, 0.9377123000000001 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.6683368300000000, 0.0622877000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.6683368300000000, 0.4377123000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5000000000000000, 0.6006016300000000, 0.6369854900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2500000000000000, 0.2755429400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7500000000000000, 0.2244570600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2500000000000000, 0.2244570600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7500000000000000, 0.2755429400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5000000000000000, 0.1006016300000000, 0.8630145100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0000000000000000, 0.3993983700000000, 0.1369854900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5000000000000000, 0.3993983700000000, 0.3630145100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0000000000000000, 0.3316631700000000, 0.5622876999999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5000000000000000, 0.3316631700000000, 0.9377123000000001 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0000000000000000, 0.1683368300000000, 0.0622877000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5000000000000000, 0.1683368300000000, 0.4377123000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.1006016300000000, 0.6369854900000000 ]
mass: 15.999400
- symbol: Ti # 25
coordinates: [ 0.5000000000000000, 0.7445609900000000, 0.6699342600000000 ]
mass: 47.867000
- symbol: Ti # 26
coordinates: [ 0.5000000000000000, 0.7554390100000000, 0.1699342600000000 ]
mass: 47.867000
- symbol: Ti # 27
coordinates: [ 0.0000000000000000, 0.7554390100000000, 0.3300657400000000 ]
mass: 47.867000
- symbol: Ti # 28
coordinates: [ 0.0000000000000000, 0.7445609900000000, 0.8300657400000000 ]
mass: 47.867000
- symbol: Ti # 29
coordinates: [ 0.0000000000000000, 0.2445609900000000, 0.6699342600000000 ]
mass: 47.867000
- symbol: Ti # 30
coordinates: [ 0.0000000000000000, 0.2554390100000000, 0.1699342600000000 ]
mass: 47.867000
- symbol: Ti # 31
coordinates: [ 0.5000000000000000, 0.2554390100000000, 0.3300657400000000 ]
mass: 47.867000
- symbol: Ti # 32
coordinates: [ 0.5000000000000000, 0.2445609900000000, 0.8300657400000000 ]
mass: 47.867000
- symbol: Rb # 33
coordinates: [ 0.0000000000000000, 0.6325170900000000, 0.0741334100000000 ]
mass: 85.467800
- symbol: Rb # 34
coordinates: [ 0.5000000000000000, 0.6325170900000000, 0.4258665900000000 ]
mass: 85.467800
- symbol: Rb # 35
coordinates: [ 0.0000000000000000, 0.8674829100000000, 0.5741334100000000 ]
mass: 85.467800
- symbol: Rb # 36
coordinates: [ 0.5000000000000000, 0.8674829100000000, 0.9258665900000000 ]
mass: 85.467800
- symbol: Rb # 37
coordinates: [ 0.0000000000000000, 0.5577088300000000, 0.6370281100000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.5000000000000000, 0.9422911700000000, 0.3629718900000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.0000000000000000, 0.9422911700000000, 0.1370281100000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.5000000000000000, 0.5577088300000000, 0.8629718900000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.5000000000000000, 0.1325170900000000, 0.0741334100000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.0000000000000000, 0.1325170900000000, 0.4258665900000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.5000000000000000, 0.3674829100000000, 0.5741334100000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.0000000000000000, 0.3674829100000000, 0.9258665900000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.5000000000000000, 0.0577088300000000, 0.6370281100000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.0000000000000000, 0.4422911700000000, 0.3629718900000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.5000000000000000, 0.4422911700000000, 0.1370281100000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.0000000000000000, 0.0577088300000000, 0.8629718900000000 ]
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
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.