mp-5616-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9027392600000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.3760316599999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.1690446199999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6365201000000000, 0.7500000000000000, 0.3320053100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3634799000000000, 0.2500000000000000, 0.6679946900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1365201000000000, 0.7500000000000000, 0.1679946900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8634799000000000, 0.2500000000000000, 0.8320053100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2255126700000000, 0.7500000000000000, 0.5800221400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7744873300000000, 0.2500000000000000, 0.4199778600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7255126700000000, 0.7500000000000000, 0.9199778600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2744873300000000, 0.2500000000000000, 0.0800221400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8548744300000000, 0.0161549000000000, 0.5770067400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1451255700000000, 0.5161549000000000, 0.4229932600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3548744300000000, 0.4838451000000000, 0.9229932600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6451255700000000, 0.9838451000000000, 0.0770067400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1451255700000000, 0.9838451000000000, 0.4229932600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8548744300000000, 0.4838451000000000, 0.5770067400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6451255700000000, 0.5161549000000000, 0.0770067400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3548744300000000, 0.0161549000000000, 0.9229932600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1037566400000000, 0.2500000000000000, 0.9296794400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8962433600000000, 0.7500000000000000, 0.0703205600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6037566400000000, 0.2500000000000000, 0.5703205600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3962433600000000, 0.7500000000000000, 0.4296794400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0840780800000000, 0.0147226300000000, 0.7610573600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9159219199999999, 0.5147226300000000, 0.2389426400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5840780800000001, 0.4852773700000000, 0.7389426400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4159219200000000, 0.9852773700000000, 0.2610573600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9159219199999999, 0.9852773700000000, 0.2389426400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0840780800000000, 0.4852773700000000, 0.7610573600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4159219200000000, 0.5147226300000000, 0.2610573600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5840780800000001, 0.0147226300000000, 0.7389426400000000 ]
mass: 15.999400
- symbol: P # 29
coordinates: [ 0.2232450500000000, 0.7500000000000000, 0.4644166200000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.7767549500000001, 0.2500000000000000, 0.5355833800000001 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.7232450499999999, 0.7500000000000000, 0.0355833800000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.2767549500000000, 0.2500000000000000, 0.9644166199999999 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.4678125100000000, 0.7500000000000000, 0.3164504100000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.5321874900000000, 0.2500000000000000, 0.6835495900000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.9678125100000000, 0.7500000000000000, 0.1835495900000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.0321874900000000, 0.2500000000000000, 0.8164504100000000 ]
mass: 30.973762
- symbol: Sr # 37
coordinates: [ 0.6247443300000000, 0.2500000000000000, 0.9133880900000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.3752556700000000, 0.7500000000000000, 0.0866119100000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.1247443300000000, 0.2500000000000000, 0.5866119100000000 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.8752556700000000, 0.7500000000000000, 0.4133880900000000 ]
mass: 87.620000
- symbol: Sr # 41
coordinates: [ 0.6719317600000000, 0.2500000000000000, 0.2399253900000000 ]
mass: 87.620000
- symbol: Sr # 42
coordinates: [ 0.3280682400000000, 0.7500000000000000, 0.7600746100000000 ]
mass: 87.620000
- symbol: Sr # 43
coordinates: [ 0.1719317600000000, 0.2500000000000000, 0.2600746100000000 ]
mass: 87.620000
- symbol: Sr # 44
coordinates: [ 0.8280682400000000, 0.7500000000000000, 0.7399253900000000 ]
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
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.