mp-16432-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.0279686500000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.5139843199999996, 7.8184501900000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.4348726099999993 ] # c
points:
- symbol: B # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0516682700000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2816650600000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5516682700000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7816650600000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3850016000000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6149983999999999 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8850016000000001 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1149984000000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7183349400000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9483317300000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2183349400000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4483317300000000 ]
mass: 10.811000
- symbol: O # 13
coordinates: [ 0.6767948000000000, 0.1841429000000000, 0.2195174500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5073481100000000, 0.3232052000000000, 0.2195174500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8158571000000000, 0.4926518900000000, 0.2195174500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4926518900000000, 0.8158571000000000, 0.2804825500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1841429000000000, 0.6767948000000000, 0.2804825500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3232052000000000, 0.5073481100000000, 0.2804825500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1593185600000000, 0.0101281300000000, 0.1138158900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9898718700000000, 0.1491904400000000, 0.1138158900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8508095600000000, 0.8406814400000000, 0.1138158900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4825237700000000, 0.6565385300000000, 0.0528507800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3434614700000000, 0.8259852300000000, 0.0528507800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1740147700000000, 0.5174762300000000, 0.0528507800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3434614700000000, 0.5174762300000000, 0.5528507800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1740147700000000, 0.6565385300000000, 0.5528507800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4825237700000000, 0.8259852300000000, 0.5528507800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1593185600000000, 0.1491904400000000, 0.6138158900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8508095600000000, 0.0101281300000000, 0.6138158900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9898718700000000, 0.8406814400000000, 0.6138158900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8259852300000000, 0.3434614700000000, 0.4471492200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6565385300000000, 0.4825237700000000, 0.4471492200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5174762300000000, 0.1740147700000000, 0.4471492200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1491904400000000, 0.9898718700000000, 0.3861841100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0101281300000000, 0.1593185600000000, 0.3861841100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8406814400000000, 0.8508095600000000, 0.3861841100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0101281300000000, 0.8508095600000000, 0.8861841100000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8406814400000000, 0.9898718700000000, 0.8861841100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1491904400000000, 0.1593185600000000, 0.8861841100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8259852300000000, 0.4825237700000000, 0.9471492200000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5174762300000000, 0.3434614700000000, 0.9471492200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6565385300000000, 0.1740147700000000, 0.9471492200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.4926518900000000, 0.6767948000000000, 0.7804825500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3232052000000000, 0.8158571000000000, 0.7804825500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1841429000000000, 0.5073481100000000, 0.7804825500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8158571000000000, 0.3232052000000000, 0.7195174500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6767948000000000, 0.4926518900000000, 0.7195174500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5073481100000000, 0.1841429000000000, 0.7195174500000000 ]
mass: 15.999400
- symbol: Sr # 49
coordinates: [ 0.0215195500000000, 0.6881862200000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.6666666700000000, 0.9784804499999999, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.3118137800000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.6451471200000000, 0.6451471200000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.0000000000000000, 0.3548528800000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.3548528800000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 55
coordinates: [ 0.6881862200000000, 0.0215195500000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 56
coordinates: [ 0.3333333300000000, 0.3118137800000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 57
coordinates: [ 0.9784804499999999, 0.6666666700000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 58
coordinates: [ 0.3118137800000000, 0.9784804499999999, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 59
coordinates: [ 0.6666666700000000, 0.6881862200000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 60
coordinates: [ 0.0215195500000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 61
coordinates: [ 0.3548528800000000, 0.3548528800000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 62
coordinates: [ 0.0000000000000000, 0.6451471200000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 63
coordinates: [ 0.6451471200000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 64
coordinates: [ 0.9784804499999999, 0.3118137800000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 65
coordinates: [ 0.3333333300000000, 0.0215195500000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 66
coordinates: [ 0.6881862200000000, 0.6666666700000000, 0.9166666700000000 ]
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
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
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.