Materials id 14235 / SrGa2(SiO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-14235-band.png

Phonon DOS

../../_images/mp-14235-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14235-tprops.png

POSCAR.yaml

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

lattice:
- [     8.4011880899999998,     0.0000000000000000,    -0.0028777800000000 ] # a
- [     0.0000000000000000,     9.5098841699999994,     0.0000000000000000 ] # b
- [    -0.1107705800000000,     0.0000000000000000,     9.0192551600000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7371021300000000,  0.4261496500000000,  0.8219887500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2628978700000000,  0.9261496500000000,  0.6780112500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2628978700000000,  0.5738503500000000,  0.1780112500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7371021300000000,  0.0738503500000000,  0.3219887500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7740420800000000,  0.6417494000000000,  0.5066974900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2259579200000000,  0.1417494000000000,  0.9933025100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2259579200000000,  0.3582506000000000,  0.4933025100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7740420800000000,  0.8582506000000000,  0.0066974900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4349092400000000,  0.6940979800000000,  0.3926537800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5650907600000000,  0.1940979800000000,  0.1073462200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5650907600000000,  0.3059020200000000,  0.6073462200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4349092400000000,  0.8059020200000000,  0.8926537800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0746040300000000,  0.6980439300000000,  0.4264765700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9253959700000000,  0.1980439300000000,  0.0735234300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.9253959700000000,  0.3019560700000000,  0.5735234299999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0746040300000000,  0.8019560700000000,  0.9264765700000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5607309800000000,  0.8721866300000000,  0.6222692000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4392690200000000,  0.3721866300000000,  0.8777308000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4392690200000000,  0.1278133700000000,  0.3777308000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5607309800000000,  0.6278133700000000,  0.1222692000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0177554200000000,  0.9017191600000000,  0.1946607800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9822445800000000,  0.4017191600000000,  0.3053392200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9822445800000000,  0.0982808400000000,  0.8053392200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0177554200000000,  0.5982808400000000,  0.6946607800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4865579100000000,  0.9304805000000000,  0.1906916800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5134420900000000,  0.4304805000000000,  0.3093083200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5134420900000000,  0.0695195000000000,  0.8093083200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4865579100000000,  0.5695195000000000,  0.6906916800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9363439700000000,  0.6353727700000000,  0.1194033800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0636560300000000,  0.1353727700000000,  0.3805966200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0636560300000000,  0.3646272300000000,  0.8805966200000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9363439700000000,  0.8646272300000000,  0.6194033799999999 ]
  mass: 15.999400
- symbol: Si # 33
  coordinates: [  0.5595703400000001,  0.4183560600000000,  0.7439833300000001 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.4404296600000000,  0.9183560600000000,  0.7560166699999999 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.4404296600000000,  0.5816439400000000,  0.2560166700000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.5595703400000001,  0.0816439400000000,  0.2439833300000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.0539361100000000,  0.2007422600000000,  0.9380207300000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.9460638900000000,  0.7007422600000000,  0.5619792700000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.9460638900000000,  0.7992577400000000,  0.0619792700000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.0539361100000000,  0.2992577400000000,  0.4380207300000000 ]
  mass: 28.085500
- symbol: Ga # 41
  coordinates: [  0.5726833700000000,  0.6900458100000000,  0.5531833600000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.4273166300000000,  0.1900458100000000,  0.9468166400000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.4273166300000000,  0.3099541900000000,  0.4468166400000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.5726833700000000,  0.8099541900000000,  0.0531833600000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.0693786100000000,  0.9251016000000000,  0.7718237700000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.9306213900000000,  0.4251016000000000,  0.7281762300000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.9306213900000000,  0.0748984000000000,  0.2281762300000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.0693786100000000,  0.5748984000000000,  0.2718237700000000 ]
  mass: 69.723000
- symbol: Sr # 49
  coordinates: [  0.2515579600000000,  0.9138570100000000,  0.3879619300000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.7484420400000000,  0.4138570100000000,  0.1120380700000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.7484420400000000,  0.0861429900000000,  0.6120380700000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.2515579600000000,  0.5861429900000000,  0.8879619300000000 ]
  mass: 87.620000
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

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