mp-14926-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4231878900000003, 0.0000000000000000, -0.0054227500000000 ] # a
- [ 0.0000000000000000, 12.1368988699999996, 0.0000000000000000 ] # b
- [ -0.0699276000000000, 0.0000000000000000, 8.2037057099999995 ] # c
points:
- symbol: F # 1
coordinates: [ 0.2042974500000000, 0.8622737600000000, 0.5274618900000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.7957025500000000, 0.3622737600000000, 0.9725381100000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.7957025500000000, 0.1377262400000000, 0.4725381100000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.2042974500000000, 0.6377262400000000, 0.0274618900000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.0151878800000000, 0.7452881400000000, 0.3044953300000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.9848121200000000, 0.2452881400000000, 0.1955046700000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.9848121200000000, 0.2547118600000000, 0.6955046700000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.0151878800000000, 0.7547118600000000, 0.8044953300000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.7995560500000000, 0.9618508900000000, 0.7101580400000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.2004439500000000, 0.4618508900000000, 0.7898419600000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.2004439500000000, 0.0381491100000000, 0.2898419600000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.7995560500000000, 0.5381491100000000, 0.2101580400000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.4907950800000000, 0.8949718000000000, 0.0755334700000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5092049199999999, 0.3949718000000000, 0.4244665300000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.5092049199999999, 0.1050282000000000, 0.9244665300000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.4907950800000000, 0.6050282000000000, 0.5755334700000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.4906524000000000, 0.7698203400000000, 0.7954902500000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.5093476000000000, 0.2698203400000000, 0.7045097500000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.5093476000000000, 0.2301796600000000, 0.2045097500000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.4906524000000000, 0.7301796600000000, 0.2954902500000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.6179058200000001, 0.5740052200000000, 0.8722104400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.3820941800000000, 0.0740052200000000, 0.6277895600000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.3820941800000000, 0.4259947800000000, 0.1277895600000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.6179058200000001, 0.9259947800000000, 0.3722104400000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.0162497800000000, 0.8952081600000000, 0.0910443600000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.9837502200000000, 0.3952081600000000, 0.4089556400000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.9837502200000000, 0.1047918400000000, 0.9089556400000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.0162497800000000, 0.6047918400000000, 0.5910443600000000 ]
mass: 18.998403
- symbol: Sc # 29
coordinates: [ 0.2783308100000000, 0.8741017400000000, 0.2849910300000000 ]
mass: 44.955912
- symbol: Sc # 30
coordinates: [ 0.7216691900000000, 0.3741017400000000, 0.2150089700000000 ]
mass: 44.955912
- symbol: Sc # 31
coordinates: [ 0.7216691900000000, 0.1258982600000000, 0.7150089700000000 ]
mass: 44.955912
- symbol: Sc # 32
coordinates: [ 0.2783308100000000, 0.6258982600000000, 0.7849910300000000 ]
mass: 44.955912
- symbol: Sr # 33
coordinates: [ 0.7637427600000000, 0.4384266300000000, 0.6765293100000001 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.2362572400000000, 0.9384266300000000, 0.8234706899999999 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.2362572400000000, 0.5615733700000000, 0.3234706900000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.7637427600000000, 0.0615733700000000, 0.1765293100000000 ]
mass: 87.620000
- symbol: Sr # 37
coordinates: [ 0.7638713499999999, 0.7796542400000001, 0.5527495100000001 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.2361286500000000, 0.2796542400000000, 0.9472504899999999 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.2361286500000000, 0.2203457600000000, 0.4472504900000000 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.7638713499999999, 0.7203457599999999, 0.0527495100000000 ]
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
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.