mp-15599-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.4935631199999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.4935631199999992, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.4935631199999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2319090300000000, 0.5775176000000000, 0.6352210000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7319090300000000, 0.9224824000000000, 0.3647790000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7680909700000000, 0.0775176000000000, 0.8647790000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9224824000000000, 0.3647790000000000, 0.7319090300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8647790000000000, 0.7680909700000000, 0.0775176000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3647790000000000, 0.7319090300000000, 0.9224824000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5775176000000000, 0.6352210000000000, 0.2319090300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6352210000000000, 0.2319090300000000, 0.5775176000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0775176000000000, 0.8647790000000000, 0.7680909700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4224824000000000, 0.1352210000000000, 0.2680909700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1352210000000000, 0.2680909700000000, 0.4224824000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2680909700000000, 0.4224824000000000, 0.1352210000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2746740500000000, 0.5193086600000000, 0.4155870300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7746740500000000, 0.9806913400000000, 0.5844129700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7253259500000000, 0.0193086600000000, 0.0844129700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9806913400000000, 0.5844129700000000, 0.7746740500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0844129700000000, 0.7253259500000000, 0.0193086600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5844129700000000, 0.7746740500000000, 0.9806913400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9834728700000001, 0.6002642100000000, 0.1851524200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5193086600000000, 0.4155870300000000, 0.2746740500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0193086600000000, 0.0844129700000000, 0.7253259500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4806913400000000, 0.9155870300000000, 0.2253259500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9155870300000000, 0.2253259500000000, 0.4806913400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2253259500000000, 0.4806913400000000, 0.9155870300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3997357900000000, 0.6851524200000000, 0.5165271299999999 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8997357900000000, 0.8148475800000000, 0.4834728700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6002642100000000, 0.1851524200000000, 0.9834728700000001 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8148475800000000, 0.4834728700000000, 0.8997357900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3226578500000000, 0.2800511500000000, 0.9616201100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9616201100000000, 0.3226578500000000, 0.2800511500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2800511500000000, 0.9616201100000000, 0.3226578500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2199488500000000, 0.0383798900000000, 0.8226578500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4616201100000000, 0.1773421500000000, 0.7199488500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7199488500000000, 0.4616201100000000, 0.1773421500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5383798900000000, 0.6773421500000000, 0.7800511500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0383798900000000, 0.8226578500000000, 0.2199488500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7800511500000000, 0.5383798900000000, 0.6773421500000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8226578500000000, 0.2199488500000000, 0.0383798900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6773421500000000, 0.7800511500000000, 0.5383798900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1773421500000000, 0.7199488500000000, 0.4616201100000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1002642100000000, 0.3148475800000000, 0.0165271300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.0165271300000000, 0.1002642100000000, 0.3148475800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3148475800000000, 0.0165271300000000, 0.1002642100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1851524200000000, 0.9834728700000001, 0.6002642100000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5165271299999999, 0.3997357900000000, 0.6851524200000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6851524200000000, 0.5165271299999999, 0.3997357900000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.4834728700000000, 0.8997357900000000, 0.8148475800000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4155870300000000, 0.2746740500000000, 0.5193086600000000 ]
mass: 15.999400
- symbol: S # 49
coordinates: [ 0.2714655100000000, 0.6256064700000000, 0.5081376600000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.7714655100000000, 0.8743935300000000, 0.4918623400000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.7285344900000000, 0.1256064700000000, 0.9918623400000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.8743935300000000, 0.4918623400000000, 0.7714655100000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.9918623400000000, 0.7285344900000000, 0.1256064700000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.4918623400000000, 0.7714655100000000, 0.8743935300000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.6256064700000000, 0.5081376600000000, 0.2714655100000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.5081376600000000, 0.2714655100000000, 0.6256064700000000 ]
mass: 32.065000
- symbol: S # 57
coordinates: [ 0.1256064700000000, 0.9918623400000000, 0.7285344900000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.2285344900000000, 0.3743935300000000, 0.0081376600000000 ]
mass: 32.065000
- symbol: S # 59
coordinates: [ 0.0081376600000000, 0.2285344900000000, 0.3743935300000000 ]
mass: 32.065000
- symbol: S # 60
coordinates: [ 0.3743935300000000, 0.0081376600000000, 0.2285344900000000 ]
mass: 32.065000
- symbol: K # 61
coordinates: [ 0.6874193199999999, 0.1874193200000000, 0.3125806800000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.3125806800000000, 0.6874193199999999, 0.1874193200000000 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.9467257700000000, 0.5532742300000000, 0.4467257700000000 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.1874193200000000, 0.3125806800000000, 0.6874193199999999 ]
mass: 39.098300
- symbol: K # 65
coordinates: [ 0.0532742300000000, 0.0532742300000000, 0.0532742300000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.4467257700000000, 0.9467257700000000, 0.5532742300000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.5532742300000000, 0.4467257700000000, 0.9467257700000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.8125806800000001, 0.8125806800000001, 0.8125806800000001 ]
mass: 39.098300
- symbol: Ca # 69
coordinates: [ 0.3285706700000000, 0.3285706700000000, 0.3285706700000000 ]
mass: 40.078000
- symbol: Ca # 70
coordinates: [ 0.1714293300000000, 0.6714293300000000, 0.8285706700000000 ]
mass: 40.078000
- symbol: Ca # 71
coordinates: [ 0.8285706700000000, 0.1714293300000000, 0.6714293300000000 ]
mass: 40.078000
- symbol: Ca # 72
coordinates: [ 0.6714293300000000, 0.8285706700000000, 0.1714293300000000 ]
mass: 40.078000
- symbol: Ca # 73
coordinates: [ 0.5884794800000001, 0.5884794800000001, 0.5884794800000001 ]
mass: 40.078000
- symbol: Ca # 74
coordinates: [ 0.0884794800000000, 0.9115205199999999, 0.4115205200000000 ]
mass: 40.078000
- symbol: Ca # 75
coordinates: [ 0.4115205200000000, 0.0884794800000000, 0.9115205199999999 ]
mass: 40.078000
- symbol: Ca # 76
coordinates: [ 0.9115205199999999, 0.4115205200000000, 0.0884794800000000 ]
mass: 40.078000
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
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.