mp-14283-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4677379600000000, 0.0000000000000000, -0.0051950500000000 ] # a
- [ 0.0000000000000000, 12.2529743799999995, 0.0000000000000000 ] # b
- [ -0.0931273800000000, 0.0000000000000000, 8.2796413100000006 ] # c
points:
- symbol: F # 1
coordinates: [ 0.2045265000000000, 0.1412936600000000, 0.0353746300000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.7954734999999999, 0.6412936600000000, 0.4646253700000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.7954734999999999, 0.8587063400000000, 0.9646253700000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.2045265000000000, 0.3587063400000000, 0.5353746300000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.6321028300000000, 0.4271504700000000, 0.3748300300000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.3678971700000000, 0.9271504699999999, 0.1251699700000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.3678971700000000, 0.5728495300000001, 0.6251699700000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.6321028300000000, 0.0728495300000000, 0.8748300300000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.5045835000000000, 0.7720148400000000, 0.7027279300000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.4954165000000000, 0.2720148400000000, 0.7972720700000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.4954165000000000, 0.2279851600000000, 0.2972720700000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.5045835000000000, 0.7279851600000000, 0.2027279300000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5053053300000000, 0.6040260100000000, 0.9265717200000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.4946946700000000, 0.1040260100000000, 0.5734282800000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.4946946700000000, 0.3959739900000000, 0.0734282800000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.5053053300000000, 0.8959739900000000, 0.4265717200000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.9881961900000000, 0.7559141500000000, 0.6937086900000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.0118038100000000, 0.2559141500000000, 0.8062913100000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.0118038100000000, 0.2440858500000000, 0.3062913100000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.9881961900000000, 0.7440858500000000, 0.1937086900000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.9867263800000000, 0.6042574800000000, 0.9112786500000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.0132736200000000, 0.1042574800000000, 0.5887213500000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.0132736200000000, 0.3957425200000000, 0.0887213500000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.9867263800000000, 0.8957425200000000, 0.4112786500000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.1972530200000000, 0.9573806400000000, 0.7879646500000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.8027469800000000, 0.4573806400000000, 0.7120353500000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.8027469800000000, 0.0426193600000000, 0.2120353500000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.1972530200000000, 0.5426193600000000, 0.2879646500000000 ]
mass: 18.998403
- symbol: Sr # 29
coordinates: [ 0.2350762000000000, 0.7212126700000000, 0.4461821100000000 ]
mass: 87.620000
- symbol: Sr # 30
coordinates: [ 0.7649238000000000, 0.2212126700000000, 0.0538178900000000 ]
mass: 87.620000
- symbol: Sr # 31
coordinates: [ 0.7649238000000000, 0.2787873300000000, 0.5538178900000000 ]
mass: 87.620000
- symbol: Sr # 32
coordinates: [ 0.2350762000000000, 0.7787873300000000, 0.9461821100000000 ]
mass: 87.620000
- symbol: Sr # 33
coordinates: [ 0.7641715900000000, 0.9381355200000000, 0.6758725600000000 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.2358284100000000, 0.4381355200000000, 0.8241274400000000 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.2358284100000000, 0.0618644800000000, 0.3241274400000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.7641715900000000, 0.5618644800000000, 0.1758725600000000 ]
mass: 87.620000
- symbol: In # 37
coordinates: [ 0.7207007300000000, 0.6251734000000000, 0.7128966100000000 ]
mass: 114.818000
- symbol: In # 38
coordinates: [ 0.2792992700000000, 0.1251734000000000, 0.7871033900000000 ]
mass: 114.818000
- symbol: In # 39
coordinates: [ 0.2792992700000000, 0.3748266000000000, 0.2871033900000000 ]
mass: 114.818000
- symbol: In # 40
coordinates: [ 0.7207007300000000, 0.8748266000000000, 0.2128966100000000 ]
mass: 114.818000
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.