mp-17059-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.1849412800000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.5924706500000001, 7.9543924900000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.8402964300000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.7713462700000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7713462700000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2286537300000000, 0.2286537300000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5141558300000000, 0.8174001000000000, 0.2265249900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3032442700000000, 0.4858441700000000, 0.2265249900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1825999000000000, 0.6967557300000000, 0.2265249900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4858441700000000, 0.3032442700000000, 0.7734750100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1825999000000000, 0.6967557300000000, 0.7734750100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5141558300000000, 0.8174001000000000, 0.7734750100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3032442700000000, 0.4858441700000000, 0.7734750100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6967557300000000, 0.1825999000000000, 0.2265249900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8174001000000000, 0.5141558300000000, 0.2265249900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8174001000000000, 0.5141558300000000, 0.7734750100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6967557300000000, 0.1825999000000000, 0.7734750100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4858441700000000, 0.3032442700000000, 0.2265249900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8260717700000000, 0.8260717700000000, 0.7304645800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2760050900000000, 0.2760050900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7239949100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0000000000000000, 0.7239949100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8260717700000000, 0.8260717700000000, 0.2695354200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1739282300000000, 0.0000000000000000, 0.7304645800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.1739282300000000, 0.7304645800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0000000000000000, 0.1739282300000000, 0.2695354200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1739282300000000, 0.0000000000000000, 0.2695354200000000 ]
mass: 15.999400
- symbol: Si # 27
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2893498900000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7106501100000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7106501100000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2893498900000000 ]
mass: 28.085500
- symbol: K # 31
coordinates: [ 0.4022533600000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.0000000000000000, 0.4022533600000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.6066368800000000, 0.6066368800000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.3933631200000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.5977466400000000, 0.5977466400000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.0000000000000000, 0.3933631200000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: Nb # 37
coordinates: [ 0.2378014600000000, 0.2378014600000000, 0.2502270600000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.0000000000000000, 0.7621985400000000, 0.7497729400000001 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.0000000000000000, 0.7621985400000000, 0.2502270600000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.7621985400000000, 0.0000000000000000, 0.2502270600000000 ]
mass: 92.906380
- symbol: Nb # 41
coordinates: [ 0.2378014600000000, 0.2378014600000000, 0.7497729400000001 ]
mass: 92.906380
- symbol: Nb # 42
coordinates: [ 0.7621985400000000, 0.0000000000000000, 0.7497729400000001 ]
mass: 92.906380
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
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.