mp-4004-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.6807244399999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.2324958800000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.3304648700000001 ] # c
points:
- symbol: S # 1
coordinates: [ 0.7339163600000000, 0.2338736200000000, 0.7696895800000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.2660836400000000, 0.7661263800000000, 0.2696895800000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.5000000000000000, 0.9857163000000000, 0.7094472700000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.5000000000000000, 0.0142837000000000, 0.2094472700000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.5000000000000000, 0.4667222400000000, 0.5366414700000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.5000000000000000, 0.5332777600000000, 0.0366414700000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.2660836400000000, 0.2338736200000000, 0.7696895800000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.7339163600000000, 0.7661263800000000, 0.2696895800000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.2339163600000000, 0.7338736200000000, 0.7696895800000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.7660836400000000, 0.2661263800000000, 0.2696895800000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.0000000000000000, 0.4857163000000000, 0.7094472700000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.0000000000000000, 0.5142837000000000, 0.2094472700000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.0000000000000000, 0.9667222400000000, 0.5366414700000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.0000000000000000, 0.0332777600000000, 0.0366414700000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.7660836400000000, 0.7338736200000000, 0.7696895800000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.2339163600000000, 0.2661263800000000, 0.2696895800000000 ]
mass: 32.065000
- symbol: Ag # 17
coordinates: [ 0.1910563600000000, 0.9336833200000000, 0.8418786900000000 ]
mass: 107.868200
- symbol: Ag # 18
coordinates: [ 0.6835957300000000, 0.8765542000000000, 0.5148642000000000 ]
mass: 107.868200
- symbol: Ag # 19
coordinates: [ 0.6835957300000000, 0.1234458000000000, 0.0148642000000000 ]
mass: 107.868200
- symbol: Ag # 20
coordinates: [ 0.3164042700000000, 0.8765542000000000, 0.5148642000000000 ]
mass: 107.868200
- symbol: Ag # 21
coordinates: [ 0.8089436400000000, 0.9336833200000000, 0.8418786900000000 ]
mass: 107.868200
- symbol: Ag # 22
coordinates: [ 0.1910563600000000, 0.0663166800000000, 0.3418786900000000 ]
mass: 107.868200
- symbol: Ag # 23
coordinates: [ 0.5000000000000000, 0.6569958100000000, 0.6385333000000000 ]
mass: 107.868200
- symbol: Ag # 24
coordinates: [ 0.5000000000000000, 0.3430041900000000, 0.1385333000000000 ]
mass: 107.868200
- symbol: Ag # 25
coordinates: [ 0.3164042700000000, 0.1234458000000000, 0.0148642000000000 ]
mass: 107.868200
- symbol: Ag # 26
coordinates: [ 0.8089436400000000, 0.0663166800000000, 0.3418786900000000 ]
mass: 107.868200
- symbol: Ag # 27
coordinates: [ 0.6910563600000000, 0.4336833200000000, 0.8418786900000000 ]
mass: 107.868200
- symbol: Ag # 28
coordinates: [ 0.1835957300000000, 0.3765542000000000, 0.5148642000000000 ]
mass: 107.868200
- symbol: Ag # 29
coordinates: [ 0.1835957300000000, 0.6234458000000000, 0.0148642000000000 ]
mass: 107.868200
- symbol: Ag # 30
coordinates: [ 0.8164042700000000, 0.3765542000000000, 0.5148642000000000 ]
mass: 107.868200
- symbol: Ag # 31
coordinates: [ 0.3089436400000000, 0.4336833200000000, 0.8418786900000000 ]
mass: 107.868200
- symbol: Ag # 32
coordinates: [ 0.6910563600000000, 0.5663166800000000, 0.3418786900000000 ]
mass: 107.868200
- symbol: Ag # 33
coordinates: [ 0.0000000000000000, 0.1569958100000000, 0.6385333000000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.0000000000000000, 0.8430041900000000, 0.1385333000000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.8164042700000000, 0.6234458000000000, 0.0148642000000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.3089436400000000, 0.5663166800000000, 0.3418786900000000 ]
mass: 107.868200
- symbol: Sb # 37
coordinates: [ 0.5000000000000000, 0.1709596800000000, 0.5880130099999999 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.5000000000000000, 0.8290403200000001, 0.0880130100000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.0000000000000000, 0.6709596799999999, 0.5880130099999999 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.0000000000000000, 0.3290403200000000, 0.0880130100000000 ]
mass: 121.760000
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.