mp-15751-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.0636275800000003, 0.0000004200000000, 0.0000000000000000 ] # a
- [ -3.0318141500000002, 5.2512553100000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 25.3252562400000016 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6549530000000000, 0.7728373900000000, 0.3092813900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2271626100000000, 0.8821156000000000, 0.3092813900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1178844000000000, 0.3450470000000000, 0.3092813900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6824152100000000, 0.7751965600000000, 0.1969110400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2248034400000000, 0.9072186500000000, 0.1969110400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0927813500000000, 0.3175847900000000, 0.1969110400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7722958000000000, 0.1038419800000000, 0.0851496200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3315461500000000, 0.2277042000000000, 0.0851496200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8961580200000000, 0.6684538500000000, 0.0851496200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3216196700000000, 0.1061707200000000, 0.6426147200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8938292799999999, 0.2154489300000000, 0.6426147200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7845510700000000, 0.6783803300000000, 0.6426147200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3490818700000000, 0.1085298900000000, 0.5302443700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8914701100000000, 0.2405519800000000, 0.5302443700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7594480200000000, 0.6509181300000000, 0.5302443700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4389624700000000, 0.4371753100000000, 0.4184829500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9982128200000000, 0.5610375300000000, 0.4184829500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5628246900000000, 0.0017871800000000, 0.4184829500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9882863300000000, 0.4395040600000000, 0.9759480600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5604959400000000, 0.5487822700000000, 0.9759480600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4512177300000000, 0.0117136700000000, 0.9759480600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0157485400000000, 0.4418632300000000, 0.8635777000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5581367699999999, 0.5738853100000000, 0.8635777000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4261146900000000, 0.9842514600000000, 0.8635777000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1056291400000000, 0.7705086400000000, 0.7518162800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6648794900000000, 0.8943708600000000, 0.7518162800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2294913600000000, 0.3351205100000000, 0.7518162800000000 ]
mass: 15.999400
- symbol: Y # 28
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0340470800000000 ]
mass: 88.905850
- symbol: Y # 29
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2616916900000000 ]
mass: 88.905850
- symbol: Y # 30
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1369462200000000 ]
mass: 88.905850
- symbol: Y # 31
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2418609800000000 ]
mass: 88.905850
- symbol: Y # 32
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3673804100000000 ]
mass: 88.905850
- symbol: Y # 33
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5950250200000000 ]
mass: 88.905850
- symbol: Y # 34
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4702795600000000 ]
mass: 88.905850
- symbol: Y # 35
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5751943200000000 ]
mass: 88.905850
- symbol: Y # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7007137500000000 ]
mass: 88.905850
- symbol: Y # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9283583600000000 ]
mass: 88.905850
- symbol: Y # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8036128900000000 ]
mass: 88.905850
- symbol: Y # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9085276500000000 ]
mass: 88.905850
- symbol: Ba # 40
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0786286700000000 ]
mass: 137.327000
- symbol: Ba # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1686396300000000 ]
mass: 137.327000
- symbol: Ba # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0011594900000000 ]
mass: 137.327000
- symbol: Ba # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4119620000000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5019729600000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3344928200000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7452953400000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8353062900000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6678261599999999 ]
mass: 137.327000
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
- 43
- 44
- 45
- 46
- 47
- 48
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.