mp-24130-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 15.1471210700000007, 0.0000000000000000, 0.0493338700000000 ] # a
- [ 0.0000000000000000, 5.6679972200000002, 0.0000000000000000 ] # b
- [ -1.3865767099999999, 0.0000000000000000, 6.3721989600000004 ] # c
points:
- symbol: H # 1
coordinates: [ 0.7197933600000000, 0.8171688900000000, 0.6292782000000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.7802066400000000, 0.3171688900000000, 0.8707218000000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.7802066400000000, 0.6828311100000000, 0.3707218000000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.7197933600000000, 0.1828311100000000, 0.1292782000000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.6743047300000000, 0.7314123000000000, 0.9274558000000001 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.8256952700000000, 0.2314123000000000, 0.5725441999999999 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.8256952700000000, 0.7685877000000000, 0.0725442000000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.6743047300000000, 0.2685877000000000, 0.4274558000000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.2197933600000000, 0.3171688900000000, 0.6292782000000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.2802066400000000, 0.8171688900000000, 0.8707218000000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.2802066400000000, 0.1828311100000000, 0.3707218000000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.2197933600000000, 0.6828311100000000, 0.1292782000000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.1743047300000000, 0.2314123000000000, 0.9274558000000001 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.3256952700000000, 0.7314123000000000, 0.5725441999999999 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.3256952700000000, 0.2685877000000000, 0.0725442000000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.1743047300000000, 0.7685877000000000, 0.4274558000000000 ]
mass: 1.007940
- symbol: O # 17
coordinates: [ 0.9251029500000000, 0.1364002100000000, 0.8949074000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5748970500000000, 0.6364002100000000, 0.6050926000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6099471300000000, 0.9301098000000000, 0.2316542000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8900528700000000, 0.4301098000000000, 0.2683458000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8900528700000000, 0.5698902000000000, 0.7683458000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6099471300000000, 0.0698902000000000, 0.7316542000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9251029500000000, 0.8635997900000000, 0.3949074000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5748970500000000, 0.3635997900000000, 0.1050926000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4251029500000000, 0.6364002100000000, 0.8949074000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0748970500000000, 0.1364002100000000, 0.6050926000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1099471300000000, 0.4301098000000000, 0.2316542000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3900528700000000, 0.9301098000000000, 0.2683458000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3900528700000000, 0.0698902000000000, 0.7683458000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1099471300000000, 0.5698902000000000, 0.7316542000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4251029500000000, 0.3635997900000000, 0.3949074000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0748970500000000, 0.8635997900000000, 0.1050926000000000 ]
mass: 15.999400
- symbol: P # 33
coordinates: [ 0.6420943400000000, 0.8187208700000000, 0.7203699800000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.8579056600000000, 0.3187208700000000, 0.7796300200000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.8579056600000000, 0.6812791300000000, 0.2796300200000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.6420943400000000, 0.1812791300000000, 0.2203699800000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.1420943400000000, 0.3187208700000000, 0.7203699800000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.3579056600000000, 0.8187208700000000, 0.7796300200000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.3579056600000000, 0.1812791300000000, 0.2796300200000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.1420943400000000, 0.6812791300000000, 0.2203699800000000 ]
mass: 30.973762
- symbol: Ca # 41
coordinates: [ 0.0000000000000000, 0.8336946700000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 42
coordinates: [ 0.0000000000000000, 0.1663053300000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 43
coordinates: [ 0.5000000000000000, 0.3336946700000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 44
coordinates: [ 0.5000000000000000, 0.6663053300000000, 0.2500000000000000 ]
mass: 40.078000
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.