mp-3870-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 3.9783834300000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 26.9295236100000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.7228463600000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.5477907400000001, 0.9458103900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5000000000000000, 0.9522092599999999, 0.4458103900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5000000000000000, 0.5922444500000000, 0.6654683400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0000000000000000, 0.9077555500000000, 0.1654683400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5000000000000000, 0.7005394000000000, 0.7647339300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0000000000000000, 0.7994606000000000, 0.2647339300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0000000000000000, 0.7849966300000000, 0.7851170700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5000000000000000, 0.7150033700000000, 0.2851170700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.5078980900000000, 0.2283079800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0000000000000000, 0.9921019100000000, 0.7283079800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5000000000000000, 0.6109160900000000, 0.1771169100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.8890839100000000, 0.6771169100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0000000000000000, 0.6505469200000000, 0.4656813600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5000000000000000, 0.8494530800000000, 0.9656813600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5000000000000000, 0.0477907400000000, 0.9458103900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0000000000000000, 0.4522092600000000, 0.4458103900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0000000000000000, 0.0922444500000000, 0.6654683400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5000000000000000, 0.4077555500000000, 0.1654683400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.2005394000000000, 0.7647339300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5000000000000000, 0.2994606000000000, 0.2647339300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5000000000000000, 0.2849966300000000, 0.7851170700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0000000000000000, 0.2150033700000000, 0.2851170700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.0078980900000000, 0.2283079800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5000000000000000, 0.4921019100000000, 0.7283079800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0000000000000000, 0.1109160900000000, 0.1771169100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5000000000000000, 0.3890839100000000, 0.6771169100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5000000000000000, 0.1505469200000000, 0.4656813600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0000000000000000, 0.3494530800000000, 0.9656813600000000 ]
mass: 15.999400
- symbol: Sr # 29
coordinates: [ 0.0000000000000000, 0.7092338900000000, 0.0343789400000000 ]
mass: 87.620000
- symbol: Sr # 30
coordinates: [ 0.5000000000000000, 0.7907661100000000, 0.5343789400000000 ]
mass: 87.620000
- symbol: Sr # 31
coordinates: [ 0.0000000000000000, 0.5518559700000000, 0.4717881800000000 ]
mass: 87.620000
- symbol: Sr # 32
coordinates: [ 0.5000000000000000, 0.9481440300000000, 0.9717881800000000 ]
mass: 87.620000
- symbol: Sr # 33
coordinates: [ 0.5000000000000000, 0.2092338900000000, 0.0343789400000000 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.0000000000000000, 0.2907661100000000, 0.5343789400000000 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.5000000000000000, 0.0518559700000000, 0.4717881800000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.0000000000000000, 0.4481440300000000, 0.9717881800000000 ]
mass: 87.620000
- symbol: Nb # 37
coordinates: [ 0.5000000000000000, 0.6614571299999999, 0.4993104500000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.0000000000000000, 0.8385428700000001, 0.9993104500000000 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.0000000000000000, 0.9424902900000000, 0.4724064600000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.5000000000000000, 0.5575097100000000, 0.9724064600000000 ]
mass: 92.906380
- symbol: Nb # 41
coordinates: [ 0.0000000000000000, 0.1614571300000000, 0.4993104500000000 ]
mass: 92.906380
- symbol: Nb # 42
coordinates: [ 0.5000000000000000, 0.3385428700000000, 0.9993104500000000 ]
mass: 92.906380
- symbol: Nb # 43
coordinates: [ 0.5000000000000000, 0.4424902900000000, 0.4724064600000000 ]
mass: 92.906380
- symbol: Nb # 44
coordinates: [ 0.0000000000000000, 0.0575097100000000, 0.9724064600000000 ]
mass: 92.906380
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
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.