mp-24389-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.3166038100000002, 0.0000000000000000, -0.0304258600000000 ] # a
- [ 0.0000000000000000, 14.8633309300000001, 0.0000000000000000 ] # b
- [ -2.8654144000000001, 0.0000000000000000, 5.0378891399999999 ] # c
points:
- symbol: H # 1
coordinates: [ 0.9056649800000000, 0.5663004900000000, 0.1543695200000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.4056649800000000, 0.9336995100000000, 0.6543695200000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.2358481700000000, 0.9846290500000000, 0.9938899300000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.7358481700000000, 0.5153709500000000, 0.4938899300000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.2383736300000000, 0.5055032900000000, 0.3899041300000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.7383736300000000, 0.9944967100000000, 0.8899041300000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.7037369400000000, 0.6748961100000000, 0.3541720900000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.2037369400000000, 0.8251038900000000, 0.8541720900000001 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.2468205600000000, 0.5869267200000000, 0.2114521600000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.7468205600000000, 0.9130732800000000, 0.7114521600000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.4056649800000000, 0.0663004900000000, 0.1543695200000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.9056649800000000, 0.4336995100000000, 0.6543695200000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.7358481700000000, 0.4846290500000000, 0.9938899300000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.2358481700000000, 0.0153709500000000, 0.4938899300000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.7383736300000000, 0.0055032900000000, 0.3899041300000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.2383736300000000, 0.4944967100000000, 0.8899041300000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.2037369400000000, 0.1748961100000000, 0.3541720900000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.7037369400000000, 0.3251038900000000, 0.8541720900000001 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.7468205600000000, 0.0869267200000000, 0.2114521600000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.2468205600000000, 0.4130732800000000, 0.7114521600000000 ]
mass: 1.007940
- symbol: O # 21
coordinates: [ 0.2089537000000000, 0.6052029100000000, 0.9071420600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1143053700000000, 0.7494019200000001, 0.6537106100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7389218900000000, 0.9269875000000000, 0.8773141600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2389218900000000, 0.5730125000000000, 0.3773141600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2379917200000000, 0.9488850300000000, 0.5099323300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7379917200000000, 0.5511149700000000, 0.0099323300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9180050800000000, 0.7192823699999999, 0.9384832400000001 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4180050800000000, 0.7807176300000001, 0.4384832400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7791313000000000, 0.6319182700000000, 0.5189237799999999 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2791313000000000, 0.8680817300000000, 0.0189237800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6143053700000000, 0.7505980799999999, 0.1537106100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7089537000000000, 0.8947970900000000, 0.4071420600000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7089537000000000, 0.1052029100000000, 0.9071420600000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6143053700000000, 0.2494019200000000, 0.6537106100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.2389218900000000, 0.4269875000000000, 0.8773141600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.7389218900000000, 0.0730125000000000, 0.3773141600000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7379917200000000, 0.4488850300000000, 0.5099323300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2379917200000000, 0.0511149700000000, 0.0099323300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4180050800000000, 0.2192823700000000, 0.9384832400000001 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.9180050800000000, 0.2807176300000000, 0.4384832400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2791313000000000, 0.1319182700000000, 0.5189237799999999 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7791313000000000, 0.3680817300000000, 0.0189237800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1143053700000000, 0.2505980800000000, 0.1537106100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2089537000000000, 0.3947970900000000, 0.4071420600000000 ]
mass: 15.999400
- symbol: P # 45
coordinates: [ 0.0120075400000000, 0.6773299200000000, 0.7667908900000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.5120075400000000, 0.8226700800000000, 0.2667908900000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.5120075400000000, 0.1773299200000000, 0.7667908900000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.0120075400000000, 0.3226700800000000, 0.2667908900000000 ]
mass: 30.973762
- symbol: Ca # 49
coordinates: [ 0.4956391800000000, 0.6690479200000000, 0.7510150900000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.9956391800000000, 0.8309520800000000, 0.2510150900000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.9956391800000000, 0.1690479200000000, 0.7510150900000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.4956391800000000, 0.3309520800000000, 0.2510150900000000 ]
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
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
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.