Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-14988-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14988/

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:
- [     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

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.