mp-9751-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.1770689499999998, 0.0000000000000000, -0.0043059300000000 ] # a
- [ 0.0000000000000000, 7.7614376399999996, 0.0000000000000000 ] # b
- [ -3.4170310800000001, 0.0000000000000000, 9.1164451000000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2894521100000000, 0.7281476400000000, 0.6283889200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7105478900000000, 0.7281476400000000, 0.8716110800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7105478900000000, 0.2718523600000000, 0.3716110800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2894521100000000, 0.2718523600000000, 0.1283889200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3987804700000000, 0.9175445000000000, 0.8975200900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6012195299999999, 0.9175445000000000, 0.6024799100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6012195299999999, 0.0824555000000000, 0.1024799100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3987804700000000, 0.0824555000000000, 0.3975200900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.6633843900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.3366156100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7878586200000000, 0.9318033600000000, 0.3979194800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2121413800000000, 0.9318033600000000, 0.1020805200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2121413800000000, 0.0681966400000000, 0.6020805200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7878586200000000, 0.0681966400000000, 0.8979194800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7894521100000000, 0.2281476400000000, 0.6283889200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2105478900000000, 0.2281476400000000, 0.8716110800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2105478900000000, 0.7718523600000000, 0.3716110800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7894521100000000, 0.7718523600000000, 0.1283889200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8987804700000001, 0.4175445000000000, 0.8975200900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1012195300000000, 0.4175445000000000, 0.6024799100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1012195300000000, 0.5824555000000000, 0.1024799100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8987804700000001, 0.5824555000000000, 0.3975200900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.1633843900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.8366156100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2878586200000000, 0.4318033600000000, 0.3979194800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7121413800000000, 0.4318033600000000, 0.1020805200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7121413800000000, 0.5681966400000000, 0.6020805200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2878586200000000, 0.5681966400000000, 0.8979194800000000 ]
mass: 15.999400
- symbol: Al # 29
coordinates: [ 0.3290975700000000, 0.9234443500000000, 0.5213528600000000 ]
mass: 26.981539
- symbol: Al # 30
coordinates: [ 0.6709024300000000, 0.9234443500000000, 0.9786471400000000 ]
mass: 26.981539
- symbol: Al # 31
coordinates: [ 0.6709024300000000, 0.0765556500000000, 0.4786471400000000 ]
mass: 26.981539
- symbol: Al # 32
coordinates: [ 0.3290975700000000, 0.0765556500000000, 0.0213528600000000 ]
mass: 26.981539
- symbol: Al # 33
coordinates: [ 0.8290975700000000, 0.4234443500000000, 0.5213528600000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.1709024300000000, 0.4234443500000000, 0.9786471400000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.1709024300000000, 0.5765556500000000, 0.4786471400000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.8290975700000000, 0.5765556500000000, 0.0213528600000000 ]
mass: 26.981539
- symbol: Ge # 37
coordinates: [ 0.7401131300000000, 0.2517594100000000, 0.7943059500000000 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.2598868700000000, 0.2517594100000000, 0.7056940500000000 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.2598868700000000, 0.7482405900000000, 0.2056940500000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.7401131300000000, 0.7482405900000000, 0.2943059500000000 ]
mass: 72.640000
- symbol: Ge # 41
coordinates: [ 0.2401131300000000, 0.7517594100000000, 0.7943059500000000 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.7598868700000000, 0.7517594100000000, 0.7056940500000000 ]
mass: 72.640000
- symbol: Ge # 43
coordinates: [ 0.7598868700000000, 0.2482405900000000, 0.2056940500000000 ]
mass: 72.640000
- symbol: Ge # 44
coordinates: [ 0.2401131300000000, 0.2482405900000000, 0.2943059500000000 ]
mass: 72.640000
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.