Materials id 540621 / SrGa2(GeO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-540621-band.png

Phonon DOS

../../_images/mp-540621-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540621-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5708574399999993,     0.0000000000000000,    -0.0032816900000000 ] # a
- [     0.0000000000000000,     9.6905303800000002,     0.0000000000000000 ] # b
- [    -0.0794938600000000,     0.0000000000000000,     9.2280927500000001 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.2500035100000000,  0.5864743100000001,  0.8851401400000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.7499964900000000,  0.0864743100000000,  0.6148598600000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.7499964900000000,  0.4135256900000000,  0.1148598600000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.2500035100000000,  0.9135256899999999,  0.3851401400000000 ]
  mass: 87.620000
- symbol: Ga # 5
  coordinates: [  0.9332117500000000,  0.0764053300000000,  0.2341438300000000 ]
  mass: 69.723000
- symbol: Ga # 6
  coordinates: [  0.0667882500000000,  0.5764053300000000,  0.2658561700000000 ]
  mass: 69.723000
- symbol: Ga # 7
  coordinates: [  0.0667882500000000,  0.9235946700000000,  0.7658561699999999 ]
  mass: 69.723000
- symbol: Ga # 8
  coordinates: [  0.9332117500000000,  0.4235946700000000,  0.7341438300000001 ]
  mass: 69.723000
- symbol: Ga # 9
  coordinates: [  0.5685800900000000,  0.8070616900000001,  0.0539035300000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.4314199100000000,  0.3070616900000000,  0.4460964700000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.4314199100000000,  0.1929383100000000,  0.9460964700000000 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.5685800900000000,  0.6929383099999999,  0.5539035300000000 ]
  mass: 69.723000
- symbol: Ge # 13
  coordinates: [  0.5616362800000000,  0.0799628700000000,  0.2426151700000000 ]
  mass: 72.640000
- symbol: Ge # 14
  coordinates: [  0.4383637200000000,  0.5799628700000000,  0.2573848300000000 ]
  mass: 72.640000
- symbol: Ge # 15
  coordinates: [  0.4383637200000000,  0.9200371300000000,  0.7573848300000000 ]
  mass: 72.640000
- symbol: Ge # 16
  coordinates: [  0.5616362800000000,  0.4200371300000000,  0.7426151700000000 ]
  mass: 72.640000
- symbol: Ge # 17
  coordinates: [  0.9411601700000000,  0.8016844400000001,  0.0583294900000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.0588398300000000,  0.3016844400000000,  0.4416705100000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.0588398300000000,  0.1983155600000000,  0.9416705100000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.9411601700000000,  0.6983155599999999,  0.5583294900000000 ]
  mass: 72.640000
- symbol: O  # 21
  coordinates: [  0.0222138900000000,  0.9087118900000000,  0.1949807000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9777861100000000,  0.4087118900000000,  0.3050193000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9777861100000000,  0.0912881100000000,  0.8050193000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0222138900000000,  0.5912881100000000,  0.6949807000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4803455400000000,  0.9210250500000000,  0.1917002600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5196544600000000,  0.4210250500000000,  0.3082997400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5196544600000000,  0.0789749500000000,  0.8082997400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4803455400000000,  0.5789749500000000,  0.6917002600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9313618500000000,  0.6290186400000000,  0.1177092800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0686381500000000,  0.1290186400000000,  0.3822907200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0686381500000000,  0.3709813600000000,  0.8822907200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9313618500000000,  0.8709813600000000,  0.6177092800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5678315600000000,  0.6266344600000000,  0.1177773700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4321684400000000,  0.1266344600000000,  0.3822226300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4321684400000000,  0.3733655400000000,  0.8822226300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5678315600000000,  0.8733655400000000,  0.6177773700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0759496900000000,  0.8000980200000000,  0.9153901900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9240503100000000,  0.3000980200000000,  0.5846098100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9240503100000000,  0.1999019800000000,  0.0846098100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0759496900000000,  0.6999019800000000,  0.4153901900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4294071100000000,  0.8012308000000000,  0.9000208700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5705928900000000,  0.3012308000000000,  0.5999791300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5705928900000000,  0.1987692000000000,  0.0999791300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4294071100000000,  0.6987692000000000,  0.4000208700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7611877500000001,  0.8690768100000000,  0.0046435600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2388122500000000,  0.3690768100000000,  0.4953564400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2388122500000000,  0.1309231900000000,  0.9953564400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7611877500000001,  0.6309231900000000,  0.5046435600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7452451200000000,  0.0748023400000000,  0.3306807700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2547548800000000,  0.5748023400000000,  0.1693192300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2547548800000000,  0.9251976600000000,  0.6693192300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7452451200000000,  0.4251976600000000,  0.8306807700000000 ]
  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

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