Pbcn (60)¶

Date page updated: 2018-4-17
Space group type: Pbcn (60) / -P 2n 2ab
Number of formula units (Z): 4
Phonon raw data: mp-9160-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-9160/

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:
- [    12.0140927400000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.2880462300000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.0288601499999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3828166100000000,  0.4453914400000000,  0.4465951000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6171833900000000,  0.4453914400000000,  0.0534049000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1171833900000000,  0.0546085600000000,  0.9465951000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8828166100000000,  0.0546085600000000,  0.5534049000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6171833900000000,  0.5546085600000000,  0.5534049000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3828166100000000,  0.5546085600000000,  0.9465951000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8828166100000000,  0.9453914400000000,  0.0534049000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1171833900000000,  0.9453914400000000,  0.4465951000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1640436500000000,  0.4435560900000000,  0.3546323000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8359563500000000,  0.4435560900000000,  0.1453677000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3359563500000000,  0.0564439100000000,  0.8546323000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6640436500000000,  0.0564439100000000,  0.6453677000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8359563500000000,  0.5564439100000000,  0.6453677000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1640436500000000,  0.5564439100000000,  0.8546323000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1982472800000000,  0.1186223200000000,  0.1568075500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6640436500000000,  0.9435560900000000,  0.1453677000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4208451300000000,  0.1095914800000000,  0.0860960300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5791548700000000,  0.1095914800000000,  0.4139039700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0791548700000000,  0.3904085200000000,  0.5860960300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9208451300000000,  0.3904085200000000,  0.9139039700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5791548700000000,  0.8904085200000000,  0.9139039700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4208451300000000,  0.8904085200000000,  0.5860960300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9208451300000000,  0.6095914800000000,  0.4139039700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0791548700000000,  0.6095914800000000,  0.0860960300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.5230543300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.9769456700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5000000000000000,  0.4769456700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.0230543300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3017527200000000,  0.6186223199999999,  0.1568075500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6982472800000000,  0.6186223199999999,  0.3431924500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1982472800000000,  0.8813776800000001,  0.6568075500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8017527200000000,  0.8813776800000001,  0.8431924500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6982472800000000,  0.3813776800000000,  0.8431924500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3017527200000000,  0.3813776800000000,  0.6568075500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8017527200000000,  0.1186223200000000,  0.3431924500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3359563500000000,  0.9435560900000000,  0.3546323000000000 ]
  mass: 15.999400
- symbol: La # 37
  coordinates: [  0.0111634100000000,  0.2430905300000000,  0.0890118200000000 ]
  mass: 138.905470
- symbol: La # 38
  coordinates: [  0.9888365900000000,  0.2430905300000000,  0.4109881800000000 ]
  mass: 138.905470
- symbol: La # 39
  coordinates: [  0.4888365900000000,  0.2569094700000000,  0.5890118200000000 ]
  mass: 138.905470
- symbol: La # 40
  coordinates: [  0.5111634100000000,  0.2569094700000000,  0.9109881800000000 ]
  mass: 138.905470
- symbol: La # 41
  coordinates: [  0.9888365900000000,  0.7569094700000000,  0.9109881800000000 ]
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- symbol: La # 42
  coordinates: [  0.0111634100000000,  0.7569094700000000,  0.5890118200000000 ]
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- symbol: La # 43
  coordinates: [  0.5111634100000000,  0.7430905300000000,  0.4109881800000000 ]
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- symbol: La # 44
  coordinates: [  0.4888365900000000,  0.7430905300000000,  0.0890118200000000 ]
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- symbol: La # 45
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- symbol: La # 46
  coordinates: [  0.6596591900000000,  0.3007741600000000,  0.2362635200000000 ]
  mass: 138.905470
- symbol: La # 47
  coordinates: [  0.1596591900000000,  0.1992258400000000,  0.7637364800000001 ]
  mass: 138.905470
- symbol: La # 48
  coordinates: [  0.8403408100000000,  0.1992258400000000,  0.7362635199999999 ]
  mass: 138.905470
- symbol: La # 49
  coordinates: [  0.6596591900000000,  0.6992258400000000,  0.7362635199999999 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.3403408100000000,  0.6992258400000000,  0.7637364800000001 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.8403408100000000,  0.8007741600000000,  0.2362635200000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.1596591900000000,  0.8007741600000000,  0.2637364800000000 ]
  mass: 138.905470
- symbol: Au # 53
  coordinates: [  0.2710335500000000,  0.0783447500000000,  0.0104366600000000 ]
  mass: 196.966569
- symbol: Au # 54
  coordinates: [  0.7289664500000000,  0.0783447500000000,  0.4895633400000000 ]
  mass: 196.966569
- symbol: Au # 55
  coordinates: [  0.2289664500000000,  0.4216552500000000,  0.5104366600000000 ]
  mass: 196.966569
- symbol: Au # 56
  coordinates: [  0.7710335500000000,  0.4216552500000000,  0.9895633400000000 ]
  mass: 196.966569
- symbol: Au # 57
  coordinates: [  0.7289664500000000,  0.9216552500000000,  0.9895633400000000 ]
  mass: 196.966569
- symbol: Au # 58
  coordinates: [  0.2710335500000000,  0.9216552500000000,  0.5104366600000000 ]
  mass: 196.966569
- symbol: Au # 59
  coordinates: [  0.7710335500000000,  0.5783447500000000,  0.4895633400000000 ]
  mass: 196.966569
- symbol: Au # 60
  coordinates: [  0.2289664500000000,  0.5783447500000000,  0.0104366600000000 ]
  mass: 196.966569
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

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.