mp-13546-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.7961232400000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.7961232400000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.3668304300000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1437302400000000, 0.6822487300000000, 0.0444542100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8562697600000000, 0.3177512700000000, 0.5444542100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6822487300000000, 0.1437302400000000, 0.9555457900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1822487300000000, 0.3562697600000000, 0.2944542100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8177512700000000, 0.6437302400000000, 0.7944542100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3562697600000000, 0.1822487300000000, 0.7055457900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6437302400000000, 0.8177512700000000, 0.2055457900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3177512700000000, 0.8562697600000000, 0.4555457900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3380537400000000, 0.0651218900000000, 0.0711800400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6619462600000000, 0.9348781100000000, 0.5711800400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0651218900000000, 0.3380537400000000, 0.9288199600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5651218900000000, 0.1619462600000000, 0.3211800400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4348781100000000, 0.8380537400000000, 0.8211800400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1619462600000000, 0.5651218900000000, 0.6788199600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8380537400000000, 0.4348781100000000, 0.1788199600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9348781100000000, 0.6619462600000000, 0.4288199600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1970950800000000, 0.8029049200000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6970950800000000, 0.6970950800000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3029049200000000, 0.3029049200000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8029049200000000, 0.1970950800000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9215366800000000, 0.0329494300000000, 0.3775729000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4670505700000000, 0.4215366800000000, 0.1275729000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5329494299999999, 0.5784633200000000, 0.6275729000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4215366800000000, 0.4670505700000000, 0.8724271000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5784633200000000, 0.5329494299999999, 0.3724271000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0784633200000000, 0.9670505700000001, 0.8775729000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0329494300000000, 0.9215366800000000, 0.6224271000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9670505700000001, 0.0784633200000000, 0.1224271000000000 ]
mass: 15.999400
- symbol: Ge # 29
coordinates: [ 0.1516857800000000, 0.9002806700000000, 0.1188693300000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.8483142200000000, 0.0997193300000000, 0.6188693300000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.9002806700000000, 0.1516857800000000, 0.8811306700000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.4002806700000000, 0.3483142200000000, 0.3688693300000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.5997193300000000, 0.6516857800000000, 0.8688693300000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.3483142200000000, 0.4002806700000000, 0.6311306700000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.6516857800000000, 0.5997193300000000, 0.1311306700000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.0997193300000000, 0.8483142200000000, 0.3811306700000000 ]
mass: 72.640000
- symbol: Y # 37
coordinates: [ 0.1256108100000000, 0.6465607700000000, 0.8645937299999999 ]
mass: 88.905850
- symbol: Y # 38
coordinates: [ 0.8743891900000000, 0.3534392300000000, 0.3645937300000000 ]
mass: 88.905850
- symbol: Y # 39
coordinates: [ 0.6465607700000000, 0.1256108100000000, 0.1354062700000000 ]
mass: 88.905850
- symbol: Y # 40
coordinates: [ 0.1465607700000000, 0.3743891900000000, 0.1145937300000000 ]
mass: 88.905850
- symbol: Y # 41
coordinates: [ 0.8534392300000000, 0.6256108100000000, 0.6145937299999999 ]
mass: 88.905850
- symbol: Y # 42
coordinates: [ 0.3743891900000000, 0.1465607700000000, 0.8854062700000001 ]
mass: 88.905850
- symbol: Y # 43
coordinates: [ 0.6256108100000000, 0.8534392300000000, 0.3854062700000000 ]
mass: 88.905850
- symbol: Y # 44
coordinates: [ 0.3534392300000000, 0.8743891900000000, 0.6354062700000001 ]
mass: 88.905850
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.