mp-1346-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.3699825499999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.6849912800000002, 4.6505413100000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.2628369199999998 ] # c
points:
- symbol: B # 1
coordinates: [ 0.4912977500000000, 0.5087022500000000, 0.3070171800000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.4912977500000000, 0.9825955000000000, 0.3070171800000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.0174045000000000, 0.5087022500000000, 0.3070171800000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.6492621700000000, 0.8246310800000000, 0.0263161500000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.1753689200000000, 0.8246310800000000, 0.0263161500000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.1753689200000000, 0.3507378300000000, 0.0263161500000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.4436946800000000, 0.5563053200000000, 0.5541963100000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.4436946800000000, 0.8873893700000000, 0.5541963100000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.1126106300000000, 0.5563053200000000, 0.5541963100000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.5540560300000000, 0.7770280200000000, 0.7791370300000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.2229719800000000, 0.7770280200000000, 0.7791370300000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.2229719800000000, 0.4459439700000000, 0.7791370300000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.1579644200000000, 0.8420355800000000, 0.6403505200000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.1579644200000000, 0.3159288300000000, 0.6403505200000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.6840711700000000, 0.8420355800000000, 0.6403505200000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.3159288300000000, 0.1579644200000000, 0.3596494800000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.8420355800000000, 0.1579644200000000, 0.3596494800000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.8420355800000000, 0.6840711700000000, 0.3596494800000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.1103613500000000, 0.8896386500000000, 0.8875296400000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.1103613500000000, 0.2207227000000000, 0.8875296400000000 ]
mass: 10.811000
- symbol: B # 21
coordinates: [ 0.7792773000000000, 0.8896386500000000, 0.8875296400000000 ]
mass: 10.811000
- symbol: B # 22
coordinates: [ 0.2207227000000000, 0.1103613500000000, 0.1124703600000000 ]
mass: 10.811000
- symbol: B # 23
coordinates: [ 0.8896386500000000, 0.1103613500000000, 0.1124703600000000 ]
mass: 10.811000
- symbol: B # 24
coordinates: [ 0.8896386500000000, 0.7792773000000000, 0.1124703600000000 ]
mass: 10.811000
- symbol: B # 25
coordinates: [ 0.8246310800000000, 0.1753689200000000, 0.9736838500000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.8246310800000000, 0.6492621700000000, 0.9736838500000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.3507378300000000, 0.1753689200000000, 0.9736838500000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.9825955000000000, 0.4912977500000000, 0.6929828200000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.5087022500000000, 0.4912977500000000, 0.6929828200000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.5087022500000000, 0.0174045000000000, 0.6929828200000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.7770280200000000, 0.2229719800000000, 0.2208629700000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.7770280200000000, 0.5540560300000000, 0.2208629700000000 ]
mass: 10.811000
- symbol: B # 33
coordinates: [ 0.4459439700000000, 0.2229719800000000, 0.2208629700000000 ]
mass: 10.811000
- symbol: B # 34
coordinates: [ 0.8873893700000000, 0.4436946800000000, 0.4458036900000000 ]
mass: 10.811000
- symbol: B # 35
coordinates: [ 0.5563053200000000, 0.4436946800000000, 0.4458036900000000 ]
mass: 10.811000
- symbol: B # 36
coordinates: [ 0.5563053200000000, 0.1126106300000000, 0.4458036900000000 ]
mass: 10.811000
- symbol: O # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0448083400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2885249900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3781416700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6218583300000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7114750100000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9551916600000000 ]
mass: 15.999400
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.