mp-18179-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.2712821299999995, 0.0000000000000000, 0.0217751100000000 ] # a
- [ 0.0000000000000000, 7.0183974200000003, 0.0000000000000000 ] # b
- [ -4.3085371099999996, 0.0000000000000000, 11.5049890399999999 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.7486038800000000, 0.2310468900000000, 0.4375447900000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.2486038800000000, 0.2689531100000000, 0.9375447900000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.2486038800000000, 0.7310468900000000, 0.4375447900000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.7486038800000000, 0.7689531100000000, 0.9375447900000000 ]
mass: 28.085500
- symbol: S # 5
coordinates: [ 0.1748850300000000, 0.5134568700000000, 0.9847727500000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.1748850300000000, 0.4865431300000000, 0.4847727500000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.9318581200000000, 0.2412511300000000, 0.4862038400000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.4318581200000000, 0.2587488700000000, 0.9862038400000001 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.3670928700000000, 0.7293705300000000, 0.8061183100000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.8670928700000000, 0.7706294700000000, 0.3061183100000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.1733059600000000, 0.2221147800000000, 0.7550463100000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.6733059600000000, 0.2778852200000000, 0.2550463100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7071908099999999, 0.5257826200000000, 0.0207491300000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2071908100000000, 0.9742173800000000, 0.5207491300000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.9928023600000000, 0.2508722800000000, 0.1858034600000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.9928023600000000, 0.7491277200000001, 0.6858034600000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.6748850300000000, 0.0134568700000000, 0.9847727500000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.6748850300000000, 0.9865431300000000, 0.4847727500000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.4318581200000000, 0.7412511300000000, 0.4862038400000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.9318581200000000, 0.7587488700000000, 0.9862038400000001 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.8670928700000000, 0.2293705300000000, 0.8061183100000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.3670928700000000, 0.2706294700000000, 0.3061183100000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.6733059600000000, 0.7221147800000000, 0.7550463100000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.1733059600000000, 0.7778852200000000, 0.2550463100000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.2071908100000000, 0.0257826200000000, 0.0207491300000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.7071908099999999, 0.4742173800000000, 0.5207491300000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.4928023600000000, 0.7508722799999999, 0.1858034600000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.4928023600000000, 0.2491277200000000, 0.6858034600000000 ]
mass: 32.065000
- symbol: Cd # 29
coordinates: [ 0.9717391300000000, 0.3938063000000000, 0.6866929200000000 ]
mass: 112.411000
- symbol: Cd # 30
coordinates: [ 0.9717391300000000, 0.6061936999999999, 0.1866929200000000 ]
mass: 112.411000
- symbol: Cd # 31
coordinates: [ 0.3134234100000000, 0.4224830800000000, 0.6919364300000000 ]
mass: 112.411000
- symbol: Cd # 32
coordinates: [ 0.8134234100000000, 0.0775169200000000, 0.1919364300000000 ]
mass: 112.411000
- symbol: Cd # 33
coordinates: [ 0.1836911500000000, 0.8041857300000000, 0.8488676500000000 ]
mass: 112.411000
- symbol: Cd # 34
coordinates: [ 0.6836911500000000, 0.6958142700000000, 0.3488676500000000 ]
mass: 112.411000
- symbol: Cd # 35
coordinates: [ 0.9998073100000000, 0.8893704000000000, 0.4999644000000000 ]
mass: 112.411000
- symbol: Cd # 36
coordinates: [ 0.4998073100000000, 0.6106296000000000, 0.9999644000000000 ]
mass: 112.411000
- symbol: Cd # 37
coordinates: [ 0.4717391300000000, 0.8938063000000001, 0.6866929200000000 ]
mass: 112.411000
- symbol: Cd # 38
coordinates: [ 0.4717391300000000, 0.1061937000000000, 0.1866929200000000 ]
mass: 112.411000
- symbol: Cd # 39
coordinates: [ 0.8134234100000000, 0.9224830800000000, 0.6919364300000000 ]
mass: 112.411000
- symbol: Cd # 40
coordinates: [ 0.3134234100000000, 0.5775169200000000, 0.1919364300000000 ]
mass: 112.411000
- symbol: Cd # 41
coordinates: [ 0.6836911500000000, 0.3041857300000000, 0.8488676500000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.1836911500000000, 0.1958142700000000, 0.3488676500000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.4998073100000000, 0.3893704000000000, 0.4999644000000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.9998073100000000, 0.1106296000000000, 0.9999644000000000 ]
mass: 112.411000
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
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.
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