mp-18469-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.3112143700000001, 0.0000000000000000, -0.0013706600000000 ] # a
- [ 0.0000000000000000, 8.2957245000000004, 0.0000000000000000 ] # b
- [ -5.1466469400000001, 0.0000000000000000, 12.7274090300000005 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2309695000000000, 0.9022991600000000, 0.8993754200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7690305000000000, 0.4022991600000000, 0.6006245800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7690305000000000, 0.0977008400000000, 0.1006245800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2309695000000000, 0.5977008400000000, 0.3993754200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8784672000000000, 0.8320460400000000, 0.9759722300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1215328000000000, 0.3320460400000000, 0.5240277700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1215328000000000, 0.1679539600000000, 0.0240277700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8784672000000000, 0.6679539600000000, 0.4759722300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3921416200000000, 0.8081422700000001, 0.0884950800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6078583800000000, 0.3081422700000000, 0.4115049200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6078583800000000, 0.1918577300000000, 0.9115049200000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3921416200000000, 0.6918577299999999, 0.5884950799999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8073476400000000, 0.6155462200000000, 0.7636548100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1926523600000000, 0.1155462200000000, 0.7363451900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1926523600000000, 0.3844537800000000, 0.2363451900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8073476400000000, 0.8844537800000000, 0.2636548100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1767243100000000, 0.8876585100000000, 0.4468478200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8232756900000000, 0.3876585100000000, 0.0531521800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8232756900000000, 0.1123414900000000, 0.5531521800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1767243100000000, 0.6123414900000000, 0.9468478200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0231489400000000, 0.1430917700000000, 0.3457792100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9768510600000000, 0.6430917700000000, 0.1542207900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9768510600000000, 0.8569082300000000, 0.6542207900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0231489400000000, 0.3569082300000000, 0.8457792100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2935815900000000, 0.9383067899999999, 0.2863150900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7064184100000001, 0.4383067900000000, 0.2136849100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7064184100000001, 0.0616932100000000, 0.7136849100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2935815900000000, 0.5616932100000001, 0.7863150900000000 ]
mass: 15.999400
- symbol: Mg # 29
coordinates: [ 0.7847068800000000, 0.6481149300000000, 0.6082095800000000 ]
mass: 24.305000
- symbol: Mg # 30
coordinates: [ 0.7847068800000000, 0.8518850700000000, 0.1082095800000000 ]
mass: 24.305000
- symbol: Mg # 31
coordinates: [ 0.2152931200000000, 0.3518850700000000, 0.3917904200000000 ]
mass: 24.305000
- symbol: Mg # 32
coordinates: [ 0.2152931200000000, 0.1481149300000000, 0.8917904200000000 ]
mass: 24.305000
- symbol: P # 33
coordinates: [ 0.9243725400000000, 0.0336152000000000, 0.6684868000000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.1654632900000000, 0.7987187800000000, 0.9797910500000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.9243725400000000, 0.4663848000000000, 0.1684868000000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.0756274600000000, 0.9663848000000000, 0.3315132000000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.8345367100000000, 0.2012812200000000, 0.0202089500000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.1654632900000000, 0.7012812200000000, 0.4797910500000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.8345367100000000, 0.2987187800000000, 0.5202089500000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.0756274600000000, 0.5336152000000000, 0.8315132000000000 ]
mass: 30.973762
- symbol: Sr # 41
coordinates: [ 0.4905969900000000, 0.8365003300000000, 0.7778786400000000 ]
mass: 87.620000
- symbol: Sr # 42
coordinates: [ 0.5094030100000000, 0.3365003300000000, 0.7221213600000000 ]
mass: 87.620000
- symbol: Sr # 43
coordinates: [ 0.5094030100000000, 0.1634996700000000, 0.2221213600000000 ]
mass: 87.620000
- symbol: Sr # 44
coordinates: [ 0.4905969900000000, 0.6634996700000000, 0.2778786400000000 ]
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.