mp-5563-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.4223661300000003, 0.0000000000000000, 0.0293360300000000 ] # a
- [ 0.0000000000000000, 9.8096137300000006, 0.0000000000000000 ] # b
- [ -6.2142584500000000, 0.0000000000000000, 8.9621723000000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2813636100000000, 0.5653097300000000, 0.7778211900000001 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7186363900000000, 0.0653097300000000, 0.7221788099999999 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7186363900000000, 0.4346902700000000, 0.2221788100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2813636100000000, 0.9346902700000000, 0.2778211900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5764102400000000, 0.7107327900000000, 0.0908940200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4235897600000000, 0.2107327900000000, 0.4091059800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4235897600000000, 0.2892672100000000, 0.9091059800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5764102400000000, 0.7892672100000000, 0.5908940200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0698175500000000, 0.6556917400000000, 0.3603220500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6104449000000000, 0.8583396900000000, 0.8606095499999999 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9301824500000000, 0.1556917400000000, 0.1396779500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0698175500000000, 0.8443082600000000, 0.8603220499999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6104449000000000, 0.6416603100000000, 0.3606095500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3895551000000000, 0.1416603100000000, 0.1393904500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3895551000000000, 0.3583396900000000, 0.6393904500000001 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9301824500000000, 0.3443082600000000, 0.6396779500000001 ]
mass: 15.999400
- symbol: Ge # 17
coordinates: [ 0.7450713100000000, 0.6130338300000000, 0.2576682400000000 ]
mass: 72.640000
- symbol: Ge # 18
coordinates: [ 0.2549286900000000, 0.1130338300000000, 0.2423317600000000 ]
mass: 72.640000
- symbol: Ge # 19
coordinates: [ 0.2549286900000000, 0.3869661700000000, 0.7423317600000000 ]
mass: 72.640000
- symbol: Ge # 20
coordinates: [ 0.7450713100000000, 0.8869661700000000, 0.7576682400000000 ]
mass: 72.640000
- symbol: Ag # 21
coordinates: [ 0.4328396600000000, 0.5817514100000000, 0.5896161100000000 ]
mass: 107.868200
- symbol: Ag # 22
coordinates: [ 0.5671603400000000, 0.0817514100000000, 0.9103838900000000 ]
mass: 107.868200
- symbol: Ag # 23
coordinates: [ 0.5671603400000000, 0.4182485900000000, 0.4103838900000000 ]
mass: 107.868200
- symbol: Ag # 24
coordinates: [ 0.4328396600000000, 0.9182485900000000, 0.0896161100000000 ]
mass: 107.868200
- symbol: Ag # 25
coordinates: [ 0.8986865500000000, 0.6447619300000000, 0.6206897400000000 ]
mass: 107.868200
- symbol: Ag # 26
coordinates: [ 0.1013134500000000, 0.1447619300000000, 0.8793102600000000 ]
mass: 107.868200
- symbol: Ag # 27
coordinates: [ 0.1013134500000000, 0.3552380700000000, 0.3793102600000000 ]
mass: 107.868200
- symbol: Ag # 28
coordinates: [ 0.8986865500000000, 0.8552380700000000, 0.1206897400000000 ]
mass: 107.868200
- symbol: Ag # 29
coordinates: [ 0.1729848400000000, 0.5936643600000000, 0.1985802400000000 ]
mass: 107.868200
- symbol: Ag # 30
coordinates: [ 0.8270151600000000, 0.0936643600000000, 0.3014197600000000 ]
mass: 107.868200
- symbol: Ag # 31
coordinates: [ 0.8270151600000000, 0.4063356400000000, 0.8014197600000000 ]
mass: 107.868200
- symbol: Ag # 32
coordinates: [ 0.1729848400000000, 0.9063356400000000, 0.6985802400000000 ]
mass: 107.868200
- symbol: Ag # 33
coordinates: [ 0.7011201600000000, 0.6222984200000000, 0.9225909900000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.2988798400000000, 0.1222984200000000, 0.5774090100000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.2988798400000000, 0.3777015800000000, 0.0774090100000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.7011201600000000, 0.8777015800000000, 0.4225909900000000 ]
mass: 107.868200
- symbol: Ag # 37
coordinates: [ 0.1519160900000000, 0.6248969400000000, 0.9422696100000000 ]
mass: 107.868200
- symbol: Ag # 38
coordinates: [ 0.8480839100000001, 0.1248969400000000, 0.5577303900000000 ]
mass: 107.868200
- symbol: Ag # 39
coordinates: [ 0.8480839100000001, 0.3751030600000000, 0.0577303900000000 ]
mass: 107.868200
- symbol: Ag # 40
coordinates: [ 0.1519160900000000, 0.8751030600000000, 0.4422696100000000 ]
mass: 107.868200
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.