P2_13 (198)¶

Date page updated: 2018-4-17
Space group type: P2_13 (198) / P 2ac 2ab 3
Number of formula units (Z): 4
Phonon raw data: mp-15599-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15599/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.