mp-624-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.1225408600000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.0612704300000000, 5.3022759199999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.8512893600000009 ] # c
points:
- symbol: B # 1
coordinates: [ 0.2303394900000000, 0.4606789900000000, 0.7853158600000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.2303394900000000, 0.7696605100000000, 0.7853158600000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.5162329300000000, 0.4837670700000000, 0.3053900800000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.5162329300000000, 0.0324658700000000, 0.3053900800000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.9675341300000000, 0.4837670700000000, 0.3053900800000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.6991325300000000, 0.8495662700000000, 0.0279432600000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.1504337300000000, 0.8495662700000000, 0.0279432600000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.1504337300000000, 0.3008674700000000, 0.0279432600000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.4363271800000000, 0.5636728200000000, 0.5480174700000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.4363271800000000, 0.8726543400000000, 0.5480174700000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.1273456600000000, 0.5636728200000000, 0.5480174700000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.5393210100000000, 0.7696605100000000, 0.7853158600000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.8970061600000000, 0.7940123300000000, 0.1186492000000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.8970061600000000, 0.1029938400000000, 0.1186492000000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.1828996000000000, 0.8171003999999999, 0.6387234100000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.1828996000000000, 0.3657992000000000, 0.6387234100000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.6342008000000000, 0.8171003999999999, 0.6387234100000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.3657992000000000, 0.1828996000000000, 0.3612765900000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.8171003999999999, 0.1828996000000000, 0.3612765900000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.8171003999999999, 0.6342008000000000, 0.3612765900000000 ]
mass: 10.811000
- symbol: B # 21
coordinates: [ 0.1029938400000000, 0.8970061600000000, 0.8813508000000000 ]
mass: 10.811000
- symbol: B # 22
coordinates: [ 0.1029938400000000, 0.2059876700000000, 0.8813508000000000 ]
mass: 10.811000
- symbol: B # 23
coordinates: [ 0.7940123300000000, 0.8970061600000000, 0.8813508000000000 ]
mass: 10.811000
- symbol: B # 24
coordinates: [ 0.2059876700000000, 0.1029938400000000, 0.1186492000000000 ]
mass: 10.811000
- symbol: B # 25
coordinates: [ 0.5636728200000000, 0.1273456600000000, 0.4519825300000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.5636728200000000, 0.4363271800000000, 0.4519825300000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.8495662700000000, 0.1504337300000000, 0.9720567400000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.8495662700000000, 0.6991325300000000, 0.9720567400000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.3008674700000000, 0.1504337300000000, 0.9720567400000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.0324658700000000, 0.5162329300000000, 0.6946099200000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.4837670700000000, 0.5162329300000000, 0.6946099200000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.4837670700000000, 0.9675341300000000, 0.6946099200000000 ]
mass: 10.811000
- symbol: B # 33
coordinates: [ 0.7696605100000000, 0.2303394900000000, 0.2146841400000000 ]
mass: 10.811000
- symbol: B # 34
coordinates: [ 0.7696605100000000, 0.5393210100000000, 0.2146841400000000 ]
mass: 10.811000
- symbol: B # 35
coordinates: [ 0.4606789900000000, 0.2303394900000000, 0.2146841400000000 ]
mass: 10.811000
- symbol: B # 36
coordinates: [ 0.8726543400000000, 0.4363271800000000, 0.4519825300000000 ]
mass: 10.811000
- symbol: As # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2674411000000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0658922300000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6007744300000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3992255700000000 ]
mass: 74.921600
- symbol: As # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9341077700000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7325589000000000 ]
mass: 74.921600
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.