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-16160-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-16160/

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:
- [    11.7580428200000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.9993037500000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.7902994299999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6149500700000000,  0.0605149500000000,  0.4456532500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3850499300000000,  0.0605149500000000,  0.0543467500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8850499300000000,  0.4394850500000000,  0.9456532500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1149500700000000,  0.4394850500000000,  0.5543467500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3850499300000000,  0.9394850500000000,  0.5543467500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6149500700000000,  0.9394850500000000,  0.9456532500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1149500700000000,  0.5605149500000000,  0.0543467500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8850499300000000,  0.5605149500000000,  0.4456532500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8370891600000000,  0.0616483200000000,  0.3508856800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1629108400000000,  0.0616483200000000,  0.1491143200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6629108400000000,  0.4383516800000000,  0.8508856800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3370891600000000,  0.4383516800000000,  0.6491143200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1629108400000000,  0.9383516800000000,  0.6491143200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8370891600000000,  0.9383516800000000,  0.8508856800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8030604000000000,  0.3737330500000000,  0.1587625600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3370891600000000,  0.5616483200000000,  0.1491143200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5755997000000000,  0.3851135200000000,  0.0889235600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4244003000000000,  0.3851135200000000,  0.4110764400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9244003000000000,  0.1148864800000000,  0.5889235600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0755997000000000,  0.1148864800000000,  0.9110764400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4244003000000000,  0.6148864800000000,  0.9110764400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5755997000000000,  0.6148864800000000,  0.5889235600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0755997000000000,  0.8851135200000000,  0.4110764400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9244003000000000,  0.8851135200000000,  0.0889235600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.9761163100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.5238836900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5000000000000000,  0.0238836900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.4761163100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6969396000000000,  0.8737330500000000,  0.1587625600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3030604000000000,  0.8737330500000000,  0.3412374400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8030604000000000,  0.6262669500000000,  0.6587625600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1969396000000000,  0.6262669500000000,  0.8412374400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3030604000000000,  0.1262669500000000,  0.8412374400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6969396000000000,  0.1262669500000000,  0.6587625600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1969396000000000,  0.3737330500000000,  0.3412374400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6629108400000000,  0.5616483200000000,  0.3508856800000000 ]
  mass: 15.999400
- symbol: Sm # 37
  coordinates: [  0.9881086900000000,  0.2582579300000000,  0.0897993200000000 ]
  mass: 150.360000
- symbol: Sm # 38
  coordinates: [  0.0118913100000000,  0.2582579300000000,  0.4102006800000000 ]
  mass: 150.360000
- symbol: Sm # 39
  coordinates: [  0.5118913100000000,  0.2417420700000000,  0.5897993200000000 ]
  mass: 150.360000
- symbol: Sm # 40
  coordinates: [  0.4881086900000000,  0.2417420700000000,  0.9102006800000000 ]
  mass: 150.360000
- symbol: Sm # 41
  coordinates: [  0.0118913100000000,  0.7417420700000000,  0.9102006800000000 ]
  mass: 150.360000
- symbol: Sm # 42
  coordinates: [  0.9881086900000000,  0.7417420700000000,  0.5897993200000000 ]
  mass: 150.360000
- symbol: Sm # 43
  coordinates: [  0.4881086900000000,  0.7582579300000000,  0.4102006800000000 ]
  mass: 150.360000
- symbol: Sm # 44
  coordinates: [  0.5118913100000000,  0.7582579300000000,  0.0897993200000000 ]
  mass: 150.360000
- symbol: Sm # 45
  coordinates: [  0.6590394200000000,  0.1976318800000000,  0.2643043400000000 ]
  mass: 150.360000
- symbol: Sm # 46
  coordinates: [  0.3409605800000000,  0.1976318800000000,  0.2356956600000000 ]
  mass: 150.360000
- symbol: Sm # 47
  coordinates: [  0.8409605800000000,  0.3023681200000000,  0.7643043400000000 ]
  mass: 150.360000
- symbol: Sm # 48
  coordinates: [  0.1590394200000000,  0.3023681200000000,  0.7356956600000000 ]
  mass: 150.360000
- symbol: Sm # 49
  coordinates: [  0.3409605800000000,  0.8023681200000000,  0.7356956600000000 ]
  mass: 150.360000
- symbol: Sm # 50
  coordinates: [  0.6590394200000000,  0.8023681200000000,  0.7643043400000000 ]
  mass: 150.360000
- symbol: Sm # 51
  coordinates: [  0.1590394200000000,  0.6976318800000000,  0.2356956600000000 ]
  mass: 150.360000
- symbol: Sm # 52
  coordinates: [  0.8409605800000000,  0.6976318800000000,  0.2643043400000000 ]
  mass: 150.360000
- symbol: Au # 53
  coordinates: [  0.7279320900000000,  0.4186836600000000,  0.0106043900000000 ]
  mass: 196.966569
- symbol: Au # 54
  coordinates: [  0.2720679100000000,  0.4186836600000000,  0.4893956100000000 ]
  mass: 196.966569
- symbol: Au # 55
  coordinates: [  0.7720679100000000,  0.0813163400000000,  0.5106043900000000 ]
  mass: 196.966569
- symbol: Au # 56
  coordinates: [  0.2279320900000000,  0.0813163400000000,  0.9893956100000000 ]
  mass: 196.966569
- symbol: Au # 57
  coordinates: [  0.2720679100000000,  0.5813163400000000,  0.9893956100000000 ]
  mass: 196.966569
- symbol: Au # 58
  coordinates: [  0.7279320900000000,  0.5813163400000000,  0.5106043900000000 ]
  mass: 196.966569
- symbol: Au # 59
  coordinates: [  0.2279320900000000,  0.9186836600000000,  0.4893956100000000 ]
  mass: 196.966569
- symbol: Au # 60
  coordinates: [  0.7720679100000000,  0.9186836600000000,  0.0106043900000000 ]
  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.