mp-22734-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.8152093599999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.6604234699999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.1333887800000007 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7709403000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2290597000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2290597000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7709403000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7932335500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2067664500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2067664500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7932335500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4734722900000000, 0.7600791800000000, 0.7202966800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9734722900000000, 0.7399208200000000, 0.2797033200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5265277100000000, 0.2399208200000000, 0.7202966800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0265277100000000, 0.2600791800000000, 0.2797033200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5265277100000000, 0.2399208200000000, 0.2797033200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0265277100000000, 0.2600791800000000, 0.7202966800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4734722900000000, 0.7600791800000000, 0.2797033200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9734722900000000, 0.7399208200000000, 0.7202966800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7066697600000000, 0.9040050300000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2066697600000000, 0.5959949700000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2933302400000000, 0.0959949700000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7933302400000000, 0.4040050300000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7292927299999999, 0.8447791500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2292927300000000, 0.6552208500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2707072700000000, 0.1552208500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7707072700000001, 0.3447791500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: Hf # 25
coordinates: [ 0.2562598200000000, 0.6243587600000000, 0.7503228800000000 ]
mass: 178.490000
- symbol: Hf # 26
coordinates: [ 0.7562598200000000, 0.8756412400000000, 0.2496771200000000 ]
mass: 178.490000
- symbol: Hf # 27
coordinates: [ 0.7437401800000000, 0.3756412400000000, 0.7503228800000000 ]
mass: 178.490000
- symbol: Hf # 28
coordinates: [ 0.2437401800000000, 0.1243587600000000, 0.2496771200000000 ]
mass: 178.490000
- symbol: Hf # 29
coordinates: [ 0.7437401800000000, 0.3756412400000000, 0.2496771200000000 ]
mass: 178.490000
- symbol: Hf # 30
coordinates: [ 0.2437401800000000, 0.1243587600000000, 0.7503228800000000 ]
mass: 178.490000
- symbol: Hf # 31
coordinates: [ 0.2562598200000000, 0.6243587600000000, 0.2496771200000000 ]
mass: 178.490000
- symbol: Hf # 32
coordinates: [ 0.7562598200000000, 0.8756412400000000, 0.7503228800000000 ]
mass: 178.490000
- symbol: Pb # 33
coordinates: [ 0.2084379400000000, 0.3763682200000000, 0.0000000000000000 ]
mass: 207.200000
- symbol: Pb # 34
coordinates: [ 0.7084379400000000, 0.1236317800000000, 0.0000000000000000 ]
mass: 207.200000
- symbol: Pb # 35
coordinates: [ 0.7915620600000000, 0.6236317800000000, 0.0000000000000000 ]
mass: 207.200000
- symbol: Pb # 36
coordinates: [ 0.2915620600000000, 0.8763682200000000, 0.0000000000000000 ]
mass: 207.200000
- symbol: Pb # 37
coordinates: [ 0.2139746500000000, 0.3713901400000000, 0.5000000000000000 ]
mass: 207.200000
- symbol: Pb # 38
coordinates: [ 0.7139746500000000, 0.1286098600000000, 0.5000000000000000 ]
mass: 207.200000
- symbol: Pb # 39
coordinates: [ 0.7860253500000000, 0.6286098600000000, 0.5000000000000000 ]
mass: 207.200000
- symbol: Pb # 40
coordinates: [ 0.2860253500000000, 0.8713901400000000, 0.5000000000000000 ]
mass: 207.200000
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
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.