mp-17777-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.9722001299999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.9861000700000000, 8.6361786499999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.3921556400000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6789384100000000, 0.1638602100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4708603400000000, 0.5966172700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3434508200000000, 0.0926937000000000, 0.5661760800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0926937000000000, 0.7492428800000001, 0.0661760800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2507571200000000, 0.3434508200000000, 0.0661760800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7492428800000001, 0.6565491800000000, 0.5661760800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9073063000000000, 0.2507571200000000, 0.5661760800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6565491800000000, 0.9073063000000000, 0.0661760800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6565491800000000, 0.9073063000000000, 0.4338239200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9073063000000000, 0.2507571200000000, 0.9338239200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7492428800000001, 0.6565491800000000, 0.9338239200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2507571200000000, 0.3434508200000000, 0.4338239200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1257569200000000, 0.5291396600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3434508200000000, 0.0926937000000000, 0.9338239200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4033827300000000, 0.8742430800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8742430800000000, 0.4708603400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3210615900000000, 0.8361397900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8361397900000000, 0.5150782000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4849218000000000, 0.3210615900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5150782000000000, 0.6789384100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1638602100000000, 0.4849218000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0926937000000000, 0.7492428800000001, 0.4338239200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5966172700000000, 0.1257569200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5291396600000000, 0.4033827300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: F # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: As # 27
coordinates: [ 0.6316131800000000, 0.6003808700000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: As # 28
coordinates: [ 0.9687676900000000, 0.3683868200000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: As # 29
coordinates: [ 0.6003808700000000, 0.9687676900000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 30
coordinates: [ 0.3683868200000000, 0.3996191300000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 31
coordinates: [ 0.0312323100000000, 0.6316131800000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 32
coordinates: [ 0.3996191300000000, 0.0312323100000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: Sr # 33
coordinates: [ 0.7506426500000000, 0.9904713200000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.0095286800000000, 0.7601713300000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.7601713300000000, 0.7506426500000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.9904713200000000, 0.2398286700000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 37
coordinates: [ 0.2493573500000000, 0.0095286800000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.2398286700000000, 0.2493573500000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5006226300000000 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0006226300000000 ]
mass: 87.620000
- symbol: Sr # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4993773700000000 ]
mass: 87.620000
- symbol: Sr # 42
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9993773700000000 ]
mass: 87.620000
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.