mp-5732-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4329027700000001, 0.0000000000000000, -0.0206427000000000 ] # a
- [ 0.0000000000000000, 8.7501747699999992, 0.0000000000000000 ] # b
- [ -5.4456348999999999, 0.0000000000000000, 13.1408029899999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9765675300000000, 0.8270096900000000, 0.3265100100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0234324700000000, 0.3270096900000000, 0.1734899900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0234324700000000, 0.1729903100000000, 0.6734899900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9765675300000000, 0.6729903100000000, 0.8265100100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7587284900000000, 0.0848939400000000, 0.2579749300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2412715100000000, 0.5848939399999999, 0.2420250700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2412715100000000, 0.9151060600000001, 0.7420250700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7587284900000000, 0.4151060600000000, 0.7579749300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2296924200000000, 0.0290822600000000, 0.2514568800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7703075800000000, 0.5290822600000000, 0.2485431200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7703075800000000, 0.9709177400000000, 0.7485431200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2296924200000000, 0.4709177400000000, 0.7514568800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4268247000000000, 0.2619745100000000, 0.5942770500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5731753000000001, 0.7619745100000000, 0.9057229500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5731753000000001, 0.7380254900000000, 0.4057229500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4268247000000000, 0.2380254900000000, 0.0942770500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2008290900000000, 0.4218155500000000, 0.9338408100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7991709100000000, 0.9218155500000000, 0.5661591900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7991709100000000, 0.5781844500000000, 0.0661591900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2008290900000000, 0.0781844500000000, 0.4338408100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9597456700000000, 0.1534118400000000, 0.9430482100000001 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0402543300000000, 0.6534118400000000, 0.5569517899999999 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0402543300000000, 0.8465881600000000, 0.0569517900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9597456700000000, 0.3465881600000000, 0.4430482100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4156924300000000, 0.1441549400000000, 0.9206815200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5843075700000000, 0.6441549400000000, 0.5793184800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5843075700000000, 0.8558450600000000, 0.0793184800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4156924300000000, 0.3558450600000000, 0.4206815200000000 ]
mass: 15.999400
- symbol: Si # 29
coordinates: [ 0.0489397300000000, 0.0056170100000000, 0.3201258700000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.9510602700000000, 0.5056170100000000, 0.1798741300000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.9510602700000000, 0.9943829900000000, 0.6798741300000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.0489397300000000, 0.4943829900000000, 0.8201258700000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.2435837200000000, 0.2547641600000000, 0.4733645800000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.7564162800000001, 0.7547641600000000, 0.0266354200000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.7564162800000001, 0.7452358400000000, 0.5266354200000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.2435837200000000, 0.2452358400000000, 0.9733645800000000 ]
mass: 28.085500
- symbol: La # 37
coordinates: [ 0.1686940700000000, 0.8931213800000000, 0.9106830500000000 ]
mass: 138.905470
- symbol: La # 38
coordinates: [ 0.8313059300000000, 0.3931213800000000, 0.5893169500000000 ]
mass: 138.905470
- symbol: La # 39
coordinates: [ 0.8313059300000000, 0.1068786200000000, 0.0893169500000000 ]
mass: 138.905470
- symbol: La # 40
coordinates: [ 0.1686940700000000, 0.6068786200000000, 0.4106830500000000 ]
mass: 138.905470
- symbol: La # 41
coordinates: [ 0.4833839600000000, 0.6902707600000000, 0.7319825700000000 ]
mass: 138.905470
- symbol: La # 42
coordinates: [ 0.5166160400000001, 0.1902707600000000, 0.7680174300000000 ]
mass: 138.905470
- symbol: La # 43
coordinates: [ 0.5166160400000001, 0.3097292400000000, 0.2680174300000000 ]
mass: 138.905470
- symbol: La # 44
coordinates: [ 0.4833839600000000, 0.8097292400000000, 0.2319825700000000 ]
mass: 138.905470
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.