mp-5913-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4139402099999998, 0.0000000000000000, -0.0235191100000000 ] # a
- [ 0.0000000000000000, 8.6867887600000007, 0.0000000000000000 ] # b
- [ -5.3833732599999999, 0.0000000000000000, 13.0449869399999994 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0355196800000000, 0.1763940000000000, 0.1731270200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9644803199999999, 0.6763940000000001, 0.3268729800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9644803199999999, 0.8236059999999999, 0.8268729800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0355196800000000, 0.3236060000000000, 0.6731270200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7768817500000000, 0.9773928700000000, 0.2505768200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2231182500000000, 0.4773928700000000, 0.2494231800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2231182500000000, 0.0226071300000000, 0.7494231800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7768817500000000, 0.5226071300000000, 0.7505768200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2431753600000000, 0.9150536000000000, 0.2412267300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7568246400000000, 0.4150536000000000, 0.2587732700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7568246400000000, 0.0849464000000000, 0.7587732700000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2431753600000000, 0.5849464000000000, 0.7412267299999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5589936400000000, 0.7410866100000000, 0.9048307900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4410063600000000, 0.2410866100000000, 0.5951692100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4410063600000000, 0.2589133900000000, 0.0951692100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5589936400000000, 0.7589133900000000, 0.4048307900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7957958000000001, 0.5752520800000001, 0.5657818500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2042042000000000, 0.0752520800000000, 0.9342181500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2042042000000000, 0.4247479200000000, 0.4342181500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7957958000000001, 0.9247479199999999, 0.0657818500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5819551600000000, 0.8561862500000000, 0.5798640200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4180448400000000, 0.3561862500000000, 0.9201359800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4180448400000000, 0.1438137500000000, 0.4201359800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5819551600000000, 0.6438137500000000, 0.0798640200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0341564000000000, 0.8459376600000000, 0.5539171700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9658436000000000, 0.3459376600000000, 0.9460828300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9658436000000000, 0.1540623400000000, 0.4460828300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0341564000000000, 0.6540623400000000, 0.0539171700000000 ]
mass: 15.999400
- symbol: Si # 29
coordinates: [ 0.9549634700000000, 0.9981471800000000, 0.1797081300000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.0450365300000000, 0.4981471800000000, 0.3202918700000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.0450365300000000, 0.0018528200000000, 0.8202918700000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.9549634700000000, 0.5018528200000000, 0.6797081300000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.7508357100000000, 0.7472304300000000, 0.0255715200000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.2491642900000000, 0.2472304300000000, 0.4744284800000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.2491642900000000, 0.2527695700000000, 0.9744284800000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.7508357100000000, 0.7527695700000000, 0.5255715200000000 ]
mass: 28.085500
- symbol: Pr # 37
coordinates: [ 0.8301644500000001, 0.1041645600000000, 0.5893981900000000 ]
mass: 140.907650
- symbol: Pr # 38
coordinates: [ 0.1698355500000000, 0.6041645600000000, 0.9106018100000000 ]
mass: 140.907650
- symbol: Pr # 39
coordinates: [ 0.1698355500000000, 0.8958354400000000, 0.4106018100000000 ]
mass: 140.907650
- symbol: Pr # 40
coordinates: [ 0.8301644500000001, 0.3958354400000000, 0.0893981900000000 ]
mass: 140.907650
- symbol: Pr # 41
coordinates: [ 0.5197712200000000, 0.3096935900000000, 0.7686863300000000 ]
mass: 140.907650
- symbol: Pr # 42
coordinates: [ 0.4802287800000000, 0.8096935900000000, 0.7313136700000000 ]
mass: 140.907650
- symbol: Pr # 43
coordinates: [ 0.4802287800000000, 0.6903064100000000, 0.2313136700000000 ]
mass: 140.907650
- symbol: Pr # 44
coordinates: [ 0.5197712200000000, 0.1903064100000000, 0.2686863300000000 ]
mass: 140.907650
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.