Materials id 3932 / Ca3Si2O7 / bdt

Phonon band structure

../../_images/mp-3932-band.png

Phonon DOS

../../_images/mp-3932-dos.png

Thermal properties at constant volume

../../_images/mp-3932-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8381356599999998,     0.0000000000000000,    -0.0040298300000000 ] # a
- [     0.0000000000000000,     8.8712680299999995,     0.0000000000000000 ] # b
- [    -5.1772641600000000,     0.0000000000000000,     9.1604452799999994 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0662898300000000,  0.6632318200000000,  0.5752918299999999 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9337101700000000,  0.1632318200000000,  0.9247081700000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9337101700000000,  0.3367681800000000,  0.4247081700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0662898300000000,  0.8367681800000000,  0.0752918300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1593074000000000,  0.6406459900000000,  0.3579241400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8406926000000000,  0.1406459900000000,  0.1420758600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8406926000000000,  0.3593540100000000,  0.6420758600000001 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1593074000000000,  0.8593540100000000,  0.8579241399999999 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0264084100000000,  0.8975450800000000,  0.4012856800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9735915900000000,  0.3975450800000000,  0.0987143200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9735915900000000,  0.1024549200000000,  0.5987143200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0264084100000000,  0.6024549200000000,  0.9012856800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7892624400000000,  0.6520909300000000,  0.2967719000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2107375600000000,  0.1520909300000000,  0.2032281000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2107375600000000,  0.3479090700000000,  0.7032281000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7892624400000000,  0.8479090700000000,  0.7967719000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4483457900000000,  0.6003887999999999,  0.0878077100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5516542100000000,  0.1003888000000000,  0.4121922900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5516542100000000,  0.3996112000000000,  0.9121922900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4483457900000000,  0.8996112000000001,  0.5878077100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5783650900000000,  0.6006240500000000,  0.6424736400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4216349100000000,  0.1006240500000000,  0.8575263600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4216349100000000,  0.3993759500000000,  0.3575263600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5783650900000000,  0.8993759500000000,  0.1424736400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4907332300000000,  0.7609773500000000,  0.8227557400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5092667700000000,  0.2609773500000000,  0.6772442600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5092667700000000,  0.2390226500000000,  0.1772442600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4907332300000000,  0.7390226500000000,  0.3227557400000000 ]
  mass: 15.999400
- symbol: Si # 29
  coordinates: [  0.0165182600000000,  0.7151502800000000,  0.4111292200000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.9834817400000000,  0.2151502800000000,  0.0888707800000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.9834817400000000,  0.2848497200000000,  0.5888707800000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.0165182600000000,  0.7848497200000000,  0.9111292200000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.5658475800000000,  0.7339019400000000,  0.2034663200000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.4341524200000000,  0.2339019400000000,  0.2965336800000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.4341524200000000,  0.2660980600000000,  0.7965336800000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.5658475800000000,  0.7660980600000000,  0.7034663200000000 ]
  mass: 28.085500
- symbol: Ca # 37
  coordinates: [  0.7156483500000000,  0.4069398700000000,  0.1589773900000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.2843516500000000,  0.9069398700000000,  0.3410226100000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.2843516500000000,  0.5930601300000000,  0.8410226100000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.7156483500000000,  0.0930601300000000,  0.6589773900000000 ]
  mass: 40.078000
- symbol: Ca # 41
  coordinates: [  0.7910875000000001,  0.0750105000000000,  0.3314089000000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.2089125000000000,  0.5750105000000000,  0.1685911000000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.2089125000000000,  0.9249895000000000,  0.6685911000000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.7910875000000001,  0.4249895000000000,  0.8314089000000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.7093207500000001,  0.5592507900000000,  0.4910621700000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.2906792500000000,  0.0592507900000000,  0.0089378300000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.2906792500000000,  0.4407492100000000,  0.5089378300000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.7093207500000001,  0.9407492100000000,  0.9910621700000000 ]
  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

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