mp-14988-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.5099405499999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.3359342800000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 18.9258845999999998 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9593541200000000, 0.0946682100000000, 0.3438305500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4593541200000000, 0.4053317900000000, 0.6561694500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0406458800000000, 0.5946682100000000, 0.1561694500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5406458800000000, 0.9053317900000000, 0.8438305500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0406458800000000, 0.9053317900000000, 0.6561694500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5406458800000000, 0.5946682100000000, 0.3438305500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9593541200000000, 0.4053317900000000, 0.8438305500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4593541200000000, 0.0946682100000000, 0.1561694500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6246906000000000, 0.4821016300000000, 0.0990364900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1246906000000000, 0.0178983700000000, 0.9009635100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3753094000000000, 0.9821016299999999, 0.4009635100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8753094000000000, 0.5178983700000001, 0.5990364900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3753094000000000, 0.5178983700000001, 0.9009635100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8753094000000000, 0.9821016299999999, 0.0990364900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6246906000000000, 0.0178983700000000, 0.5990364900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1246906000000000, 0.4821016300000000, 0.4009635100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5435741300000000, 0.3523045000000000, 0.4327715500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0435741300000000, 0.1476955000000000, 0.5672284500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4564258700000000, 0.8523045000000000, 0.0672284500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9564258700000000, 0.6476955000000000, 0.9327715500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4564258700000000, 0.6476955000000000, 0.5672284500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9564258700000000, 0.8523045000000000, 0.4327715500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5435741300000000, 0.1476955000000000, 0.9327715500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0435741300000000, 0.3523045000000000, 0.0672284500000000 ]
mass: 15.999400
- symbol: K # 25
coordinates: [ 0.8752387400000000, 0.3258343200000000, 0.3433537500000000 ]
mass: 39.098300
- symbol: K # 26
coordinates: [ 0.3752387400000000, 0.1741656800000000, 0.6566462500000000 ]
mass: 39.098300
- symbol: K # 27
coordinates: [ 0.1247612600000000, 0.8258343200000000, 0.1566462500000000 ]
mass: 39.098300
- symbol: K # 28
coordinates: [ 0.6247612600000000, 0.6741656800000000, 0.8433537500000000 ]
mass: 39.098300
- symbol: K # 29
coordinates: [ 0.1247612600000000, 0.6741656800000000, 0.6566462500000000 ]
mass: 39.098300
- symbol: K # 30
coordinates: [ 0.6247612600000000, 0.8258343200000000, 0.3433537500000000 ]
mass: 39.098300
- symbol: K # 31
coordinates: [ 0.8752387400000000, 0.1741656800000000, 0.8433537500000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.3752387400000000, 0.3258343200000000, 0.1566462500000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.7433291600000000, 0.0552174100000000, 0.4638686200000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.2433291600000000, 0.4447825900000000, 0.5361313800000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.2566708400000000, 0.5552174100000000, 0.0361313800000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.7566708400000000, 0.9447825900000000, 0.9638686200000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.2566708400000000, 0.9447825900000000, 0.5361313800000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.7566708400000000, 0.5552174100000000, 0.4638686200000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.7433291600000000, 0.4447825900000000, 0.9638686200000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.2433291600000000, 0.0552174100000000, 0.0361313800000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.7274269000000000, 0.1899547600000000, 0.0566707400000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.2274269000000000, 0.3100452400000000, 0.9433292599999999 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.2725731000000000, 0.6899547600000000, 0.4433292600000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.7725731000000000, 0.8100452400000000, 0.5566707400000001 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.2725731000000000, 0.8100452400000000, 0.9433292599999999 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.7725731000000000, 0.6899547600000000, 0.0566707400000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.7274269000000000, 0.3100452400000000, 0.5566707400000001 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.2274269000000000, 0.1899547600000000, 0.4433292600000000 ]
mass: 39.098300
- symbol: K # 49
coordinates: [ 0.5444314500000000, 0.1136708800000000, 0.2965940900000000 ]
mass: 39.098300
- symbol: K # 50
coordinates: [ 0.0444314500000000, 0.3863291200000000, 0.7034059100000000 ]
mass: 39.098300
- symbol: K # 51
coordinates: [ 0.4555685500000000, 0.6136708800000000, 0.2034059100000000 ]
mass: 39.098300
- symbol: K # 52
coordinates: [ 0.9555685500000000, 0.8863291200000000, 0.7965940900000000 ]
mass: 39.098300
- symbol: K # 53
coordinates: [ 0.4555685500000000, 0.8863291200000000, 0.7034059100000000 ]
mass: 39.098300
- symbol: K # 54
coordinates: [ 0.9555685500000000, 0.6136708800000000, 0.2965940900000000 ]
mass: 39.098300
- symbol: K # 55
coordinates: [ 0.5444314500000000, 0.3863291200000000, 0.7965940900000000 ]
mass: 39.098300
- symbol: K # 56
coordinates: [ 0.0444314500000000, 0.1136708800000000, 0.2034059100000000 ]
mass: 39.098300
- symbol: Sn # 57
coordinates: [ 0.8915265600000000, 0.4337751500000000, 0.1495179000000000 ]
mass: 118.710000
- symbol: Sn # 58
coordinates: [ 0.3915265600000000, 0.0662248500000000, 0.8504821000000000 ]
mass: 118.710000
- symbol: Sn # 59
coordinates: [ 0.1084734400000000, 0.9337751500000000, 0.3504821000000000 ]
mass: 118.710000
- symbol: Sn # 60
coordinates: [ 0.6084734400000000, 0.5662248500000000, 0.6495179000000000 ]
mass: 118.710000
- symbol: Sn # 61
coordinates: [ 0.1084734400000000, 0.5662248500000000, 0.8504821000000000 ]
mass: 118.710000
- symbol: Sn # 62
coordinates: [ 0.6084734400000000, 0.9337751500000000, 0.1495179000000000 ]
mass: 118.710000
- symbol: Sn # 63
coordinates: [ 0.8915265600000000, 0.0662248500000000, 0.6495179000000000 ]
mass: 118.710000
- symbol: Sn # 64
coordinates: [ 0.3915265600000000, 0.4337751500000000, 0.3504821000000000 ]
mass: 118.710000
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.