Materials id 560944 / Cs4Ba(PO3)6 / P31c (159)

Phonon band structure

../../_images/mp-560944-band.png

Phonon DOS

../../_images/mp-560944-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560944-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    11.5156681400000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.7578340600000004,     9.9728611500000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.1142185199999997 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.7618830200000000,  0.9919271500000000,  0.9873547200000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.9919271500000000,  0.7618830200000000,  0.4873547200000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.7699558700000000,  0.0080728500000000,  0.4873547200000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.2300441300000000,  0.2381169800000000,  0.9873547200000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.2381169800000000,  0.2300441300000000,  0.4873547200000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.0080728500000000,  0.7699558700000000,  0.9873547200000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2498926700000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7498926700000000 ]
  mass: 132.905452
- symbol: Ba # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2386532900000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7386532900000000 ]
  mass: 137.327000
- symbol: P  # 11
  coordinates: [  0.0049743500000000,  0.4556557800000000,  0.5068000600000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.6932582200000000,  0.7167262100000000,  0.2542531000000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.5493185500000000,  0.5443442200000000,  0.0068000600000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.7167262100000000,  0.6932582200000000,  0.7542531000000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.4556557800000000,  0.0049743500000000,  0.0068000600000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.0234680000000000,  0.3067417800000000,  0.2542531000000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.9765320000000000,  0.2832737900000000,  0.7542531000000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.4506814500000000,  0.9950256500000000,  0.5068000600000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.2832737900000000,  0.9765320000000000,  0.2542531000000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.5443442200000000,  0.5493185500000000,  0.5068000600000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.9950256500000000,  0.4506814500000000,  0.0068000600000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.3067417800000000,  0.0234680000000000,  0.7542531000000000 ]
  mass: 30.973762
- symbol: O  # 23
  coordinates: [  0.9802388300000000,  0.3215835000000000,  0.4195442000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3215835000000000,  0.9802388300000000,  0.9195442000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4255483700000000,  0.0486092100000000,  0.1655565300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5744516300000000,  0.6230608399999999,  0.6655565300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6784165000000000,  0.6586553400000000,  0.4195442000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6586553400000000,  0.6784165000000000,  0.9195442000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0486092100000000,  0.4255483700000000,  0.6655565300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5465177300000000,  0.4210431500000000,  0.9503599400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1254745700000000,  0.5789568500000000,  0.4503599400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2080811100000000,  0.0482960700000000,  0.2237401000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3413446600000000,  0.0197611700000000,  0.4195442000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4511194400000000,  0.8729794800000000,  0.0175250300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4534822700000000,  0.8745254300000000,  0.4503599400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0482960700000000,  0.2080811100000000,  0.7237401000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7919188900000000,  0.8402149400000000,  0.7237401000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5781399500000000,  0.1270205200000000,  0.5175250300000001 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7840362400000001,  0.6117790500000000,  0.7354176800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0197611700000000,  0.3413446600000000,  0.9195442000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4218600500000000,  0.5488805600000000,  0.0175250300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5789568500000000,  0.1254745700000000,  0.9503599400000000 ]
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- symbol: O  # 43
  coordinates: [  0.5488805600000000,  0.4218600500000000,  0.5175250300000001 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4210431500000000,  0.5465177300000000,  0.4503599400000000 ]
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- symbol: O  # 45
  coordinates: [  0.8402149400000000,  0.7919188900000000,  0.2237401000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3769391600000000,  0.9513907900000000,  0.6655565300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1722571900000000,  0.3882209500000000,  0.2354176800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8729794800000000,  0.4511194400000000,  0.5175250300000001 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8745254300000000,  0.4534822700000000,  0.9503599400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8277428100000001,  0.2159637600000000,  0.7354176800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2159637600000000,  0.8277428100000001,  0.2354176800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9513907900000000,  0.3769391600000000,  0.1655565300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3882209500000000,  0.1722571900000000,  0.7354176800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1270205200000000,  0.5781399500000000,  0.0175250300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6230608399999999,  0.5744516300000000,  0.1655565300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6117790500000000,  0.7840362400000001,  0.2354176800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1597850600000000,  0.9517039300000000,  0.7237401000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.9517039300000000,  0.1597850600000000,  0.2237401000000000 ]
  mass: 15.999400
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

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.

license