mp-11684-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.1809355899999998, 0.0000000000000000, 0.0240633200000000 ] # a
- [ 0.0000000000000000, 12.4525407700000006, 0.0000000000000000 ] # b
- [ -3.5571483599999998, 0.0000000000000000, 6.2203725600000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7087016600000000, 0.4614905900000000, 0.4776660900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7912983400000000, 0.9614905900000000, 0.0223339100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7912983400000000, 0.0385094100000000, 0.5223339100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7087016600000000, 0.5385094100000000, 0.9776660900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7660560500000000, 0.8532899900000001, 0.3281351900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7339439500000000, 0.3532899900000000, 0.1718648100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7339439500000000, 0.6467100099999999, 0.6718648100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7660560500000000, 0.1467100100000000, 0.8281351900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5000000000000000, 0.6342047000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.8657953000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9237286500000000, 0.6261565100000001, 0.4385601600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0762713500000000, 0.6261565100000001, 0.0614398400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5762713500000000, 0.8738434899999999, 0.5614398400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4237286500000000, 0.8738434899999999, 0.9385601600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2087016600000000, 0.9614905900000000, 0.4776660900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2912983400000000, 0.4614905900000000, 0.0223339100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2912983400000000, 0.5385094100000000, 0.5223339100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2087016600000000, 0.0385094100000000, 0.9776660900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2660560500000000, 0.3532899900000000, 0.3281351900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2339439500000000, 0.8532899900000001, 0.1718648100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2339439500000000, 0.1467100100000000, 0.6718648100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2660560500000000, 0.6467100099999999, 0.8281351900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0000000000000000, 0.1342047000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5000000000000000, 0.3657953000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4237286500000000, 0.1261565100000000, 0.4385601600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5762713500000000, 0.1261565100000000, 0.0614398400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0762713500000000, 0.3738434900000000, 0.5614398400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9237286500000000, 0.3738434900000000, 0.9385601600000000 ]
mass: 15.999400
- symbol: Si # 33
coordinates: [ 0.7839912200000000, 0.9081968200000000, 0.5410865400000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.7160087800000000, 0.4081968200000000, 0.9589134600000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.7160087800000000, 0.5918031800000000, 0.4589134600000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.7839912200000000, 0.0918031800000000, 0.0410865400000000 ]
mass: 28.085500
- symbol: Si # 37
coordinates: [ 0.6821174200000000, 0.8585290800000001, 0.0724265400000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.8178825800000000, 0.3585290800000000, 0.4275734600000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.8178825800000000, 0.6414709199999999, 0.9275734600000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.6821174200000000, 0.1414709200000000, 0.5724265400000000 ]
mass: 28.085500
- symbol: Si # 41
coordinates: [ 0.2839912200000000, 0.4081968200000000, 0.5410865400000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.2160087800000000, 0.9081968200000000, 0.9589134600000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.2160087800000000, 0.0918031800000000, 0.4589134600000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.2839912200000000, 0.5918031800000000, 0.0410865400000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.1821174200000000, 0.3585290800000000, 0.0724265400000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.3178825800000000, 0.8585290800000001, 0.4275734600000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.3178825800000000, 0.1414709200000000, 0.9275734600000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.1821174200000000, 0.6414709199999999, 0.5724265400000000 ]
mass: 28.085500
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
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.