mp-24566-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.2826803200000008, 0.0000000000000000, 0.0729293400000000 ] # a
- [ 0.0000000000000000, 6.3378147399999998, 0.0000000000000000 ] # b
- [ -1.3959608400000001, 0.0000000000000000, 8.2024637600000005 ] # c
points:
- symbol: H # 1
coordinates: [ 0.2192686800000000, 0.7803706000000000, 0.9483147200000001 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.7807313200000000, 0.2803706000000000, 0.5516852799999999 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.7807313200000000, 0.2196294000000000, 0.0516852800000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.2192686800000000, 0.7196294000000000, 0.4483147200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.2283200800000000, 0.8900999000000001, 0.7727735400000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.7716799200000000, 0.3900999000000000, 0.7272264600000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.3386928100000000, 0.9975007600000000, 0.2428031000000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.6613071900000000, 0.4975007600000000, 0.2571969000000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.6613071900000000, 0.0024992400000000, 0.7571969000000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.3386928100000000, 0.5024992400000000, 0.7428031000000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.5086779800000000, 0.8820767800000000, 0.3150288300000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.4913220200000000, 0.3820767800000000, 0.1849711700000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.4913220200000000, 0.1179232200000000, 0.6849711700000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.5086779800000000, 0.6179232200000000, 0.8150288300000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.7716799200000000, 0.1099001000000000, 0.2272264600000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.2283200800000000, 0.6099000999999999, 0.2727735400000000 ]
mass: 1.007940
- symbol: O # 17
coordinates: [ 0.3824167600000000, 0.2904665600000000, 0.0221123200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3824167600000000, 0.2095334400000000, 0.5221123200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2600004200000000, 0.5932159100000000, 0.3932278500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7399995800000000, 0.0932159100000000, 0.1067721500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7399995800000000, 0.4067840900000000, 0.6067721500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2600004200000000, 0.9067840900000000, 0.8932278500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4325820900000000, 0.5827879600000000, 0.7121896400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5674179100000000, 0.0827879600000000, 0.7878103600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5674179100000000, 0.4172120400000000, 0.2878103600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4325820900000000, 0.9172120400000000, 0.2121896400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8479193700000000, 0.6159171900000000, 0.2427590200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1520806300000000, 0.1159171900000000, 0.2572409800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1520806300000000, 0.3840828100000000, 0.7572409800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8479193700000000, 0.8840828100000000, 0.7427590200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1528708000000000, 0.5834316300000000, 0.0595604500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8471292000000000, 0.0834316300000000, 0.4404395500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8471292000000000, 0.4165683700000000, 0.9404395500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1528708000000000, 0.9165683700000000, 0.5595604500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6175832400000000, 0.7095334400000000, 0.9778876800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6175832400000000, 0.7904665600000000, 0.4778876800000000 ]
mass: 15.999400
- symbol: Mg # 37
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 38
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: I # 39
coordinates: [ 0.8398822300000000, 0.6848323400000000, 0.0284640300000000 ]
mass: 126.904470
- symbol: I # 40
coordinates: [ 0.1601177700000000, 0.1848323400000000, 0.4715359700000000 ]
mass: 126.904470
- symbol: I # 41
coordinates: [ 0.1601177700000000, 0.3151676600000000, 0.9715359700000000 ]
mass: 126.904470
- symbol: I # 42
coordinates: [ 0.8398822300000000, 0.8151676600000000, 0.5284640300000000 ]
mass: 126.904470
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
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.