mp-13335-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.8852075100000008, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.4426037699999998, 7.6948154300000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.1778033499999996 ] # c
points:
- symbol: B # 1
coordinates: [ 0.8233039700000000, 0.1523610500000000, 0.6548044500000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.1523610500000000, 0.3290571000000000, 0.1548044500000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.6709429000000000, 0.8233039700000000, 0.1548044500000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.3290571000000000, 0.1766960300000000, 0.6548044500000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.8476389500000000, 0.6709429000000000, 0.6548044500000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.1766960300000000, 0.8476389500000000, 0.1548044500000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.1530129600000000, 0.3272447100000000, 0.7684321200000001 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.3272447100000000, 0.1742317500000000, 0.2684321200000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2460863100000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7460863100000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6341874600000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1341874600000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.8469870400000000, 0.6727552900000000, 0.2684321200000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.6727552900000000, 0.8257682500000000, 0.7684321200000001 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.1742317500000000, 0.8469870400000000, 0.7684321200000001 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.8257682500000000, 0.1530129600000000, 0.2684321200000000 ]
mass: 10.811000
- symbol: O # 17
coordinates: [ 0.2921665700000000, 0.9939632200000000, 0.2802052700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2982033700000000, 0.2921665700000000, 0.7802052700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1895496800000000, 0.6929049200000000, 0.2057647200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6929049200000000, 0.5033552500000000, 0.7057647200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4966447500000000, 0.1895496800000000, 0.7057647200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5033552500000000, 0.8104503199999999, 0.2057647200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3070950800000000, 0.4966447500000000, 0.2057647200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8104503199999999, 0.3070950800000000, 0.7057647200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4391067300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9391067300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9079598800000001, 0.6694147900000000, 0.4621146200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6694147900000000, 0.7614549200000000, 0.9621146200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2385450800000000, 0.9079598800000001, 0.9621146200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7614549200000000, 0.0920401200000000, 0.4621146200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3305852100000000, 0.2385450800000000, 0.4621146200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0920401200000000, 0.3305852100000000, 0.9621146200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9965113700000000, 0.8147207500000000, 0.1712834500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8147207500000000, 0.8182093900000000, 0.6712834500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1817906100000000, 0.9965113700000000, 0.6712834500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8182093900000000, 0.0034886300000000, 0.1712834500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1852792500000000, 0.1817906100000000, 0.1712834500000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.0034886300000000, 0.1852792500000000, 0.6712834500000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7928930000000000, 0.5076394900000000, 0.1683534000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5076394900000000, 0.7147464900000000, 0.6683534000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2852535100000000, 0.7928930000000000, 0.6683534000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7147464900000000, 0.2071070000000000, 0.1683534000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.4923605100000000, 0.2852535100000000, 0.1683534000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2071070000000000, 0.4923605100000000, 0.6683534000000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7017966300000000, 0.7078334300000000, 0.2802052700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.7078334300000000, 0.0060367800000000, 0.7802052700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9939632200000000, 0.7017966300000000, 0.7802052700000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.0060367800000000, 0.2982033700000000, 0.2802052700000000 ]
mass: 15.999400
- symbol: Cd # 49
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9353395900000000 ]
mass: 112.411000
- symbol: Cd # 50
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4353395900000000 ]
mass: 112.411000
- symbol: Cd # 51
coordinates: [ 0.9563367600000000, 0.4798143200000000, 0.9588042600000000 ]
mass: 112.411000
- symbol: Cd # 52
coordinates: [ 0.4798143200000000, 0.5234775600000000, 0.4588042600000000 ]
mass: 112.411000
- symbol: Cd # 53
coordinates: [ 0.4765224400000000, 0.9563367600000000, 0.4588042600000000 ]
mass: 112.411000
- symbol: Cd # 54
coordinates: [ 0.5234775600000000, 0.0436632400000000, 0.9588042600000000 ]
mass: 112.411000
- symbol: Cd # 55
coordinates: [ 0.5201856800000000, 0.4765224400000000, 0.9588042600000000 ]
mass: 112.411000
- symbol: Cd # 56
coordinates: [ 0.0436632400000000, 0.5201856800000000, 0.4588042600000000 ]
mass: 112.411000
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
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.