mp-16608-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.1352106499999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.9600798299999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.5762020300000001 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.3701272400000000, 0.1078170100000000, 0.6055974600000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.1298727600000000, 0.3921829900000000, 0.1055974600000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.6298727600000000, 0.1078170100000000, 0.8944025400000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.8701272400000000, 0.3921829900000000, 0.3944025400000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.6298727600000000, 0.8921829900000000, 0.3944025400000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.8701272400000000, 0.6078170100000000, 0.8944025400000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.3701272400000000, 0.8921829900000000, 0.1055974600000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.1298727600000000, 0.6078170100000000, 0.6055974600000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.1814948100000000, 0.0633122600000000, 0.9109698300000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.3185051900000000, 0.4366877400000000, 0.4109698300000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.8185051900000000, 0.0633122600000000, 0.5890301700000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.6814948100000000, 0.4366877400000000, 0.0890301700000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.8185051900000000, 0.9366877400000000, 0.0890301700000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.6814948100000000, 0.5633122600000000, 0.5890301700000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.1814948100000000, 0.9366877400000000, 0.4109698300000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.3185051900000000, 0.5633122600000000, 0.9109698300000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.4262602300000000, 0.7056958100000000, 0.5564643300000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.0737397700000000, 0.7943041900000000, 0.0564643300000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.5737397700000000, 0.7056958100000000, 0.9435356700000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.9262602300000000, 0.7943041900000000, 0.4435356700000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.5737397700000000, 0.2943041900000000, 0.4435356700000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.9262602300000000, 0.2056958100000000, 0.9435356700000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.4262602300000000, 0.2943041900000000, 0.0564643300000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.0737397700000000, 0.2056958100000000, 0.5564643300000000 ]
mass: 28.085500
- symbol: Os # 25
coordinates: [ 0.5000000000000000, 0.9240716600000000, 0.7500000000000000 ]
mass: 190.230000
- symbol: Os # 26
coordinates: [ 0.0000000000000000, 0.5759283400000000, 0.2500000000000000 ]
mass: 190.230000
- symbol: Os # 27
coordinates: [ 0.5000000000000000, 0.0759283400000000, 0.2500000000000000 ]
mass: 190.230000
- symbol: Os # 28
coordinates: [ 0.0000000000000000, 0.4240716600000000, 0.7500000000000000 ]
mass: 190.230000
- symbol: Os # 29
coordinates: [ 0.5000000000000000, 0.4617439500000000, 0.7500000000000000 ]
mass: 190.230000
- symbol: Os # 30
coordinates: [ 0.0000000000000000, 0.0382560500000000, 0.2500000000000000 ]
mass: 190.230000
- symbol: Os # 31
coordinates: [ 0.5000000000000000, 0.5382560500000000, 0.2500000000000000 ]
mass: 190.230000
- symbol: Os # 32
coordinates: [ 0.0000000000000000, 0.9617439500000000, 0.7500000000000000 ]
mass: 190.230000
- symbol: Os # 33
coordinates: [ 0.2545996400000000, 0.3132585300000000, 0.7640381900000000 ]
mass: 190.230000
- symbol: Os # 34
coordinates: [ 0.2454003600000000, 0.1867414700000000, 0.2640381900000000 ]
mass: 190.230000
- symbol: Os # 35
coordinates: [ 0.7454003600000000, 0.3132585300000000, 0.7359618100000000 ]
mass: 190.230000
- symbol: Os # 36
coordinates: [ 0.7545996400000000, 0.1867414700000000, 0.2359618100000000 ]
mass: 190.230000
- symbol: Os # 37
coordinates: [ 0.7454003600000000, 0.6867414700000000, 0.2359618100000000 ]
mass: 190.230000
- symbol: Os # 38
coordinates: [ 0.7545996400000000, 0.8132585300000000, 0.7359618100000000 ]
mass: 190.230000
- symbol: Os # 39
coordinates: [ 0.2545996400000000, 0.6867414700000000, 0.2640381900000000 ]
mass: 190.230000
- symbol: Os # 40
coordinates: [ 0.2454003600000000, 0.8132585300000000, 0.7640381900000000 ]
mass: 190.230000
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
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.