Materials id 17464 / SrGeO3 / C2/c (15)

Phonon band structure

../../_images/mp-17464-band.png

Phonon DOS

../../_images/mp-17464-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17464-tprops.png

POSCAR.yaml

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

lattice:
- [    12.5224651799999993,     0.0000000000000000,    -0.0055888100000000 ] # a
- [     0.0000000000000000,     7.2466116300000003,     0.0000000000000000 ] # b
- [    -4.0890629000000001,     0.0000000000000000,    10.4764559599999991 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5000000000000000,  0.1533211400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5000000000000000,  0.8466788600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5510142700000000,  0.5613201200000000,  0.9005066400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4489857300000000,  0.5613201200000000,  0.5994933600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4489857300000000,  0.4386798800000000,  0.0994933600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5510142700000000,  0.4386798800000000,  0.4005066400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6179869800000000,  0.7991212100000000,  0.7487702200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3820130200000000,  0.7991212100000000,  0.7512297800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3820130200000000,  0.2008787900000000,  0.2512297800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6179869800000000,  0.2008787900000000,  0.2487702200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7280140899999999,  0.0960263500000000,  0.8963598500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2719859100000000,  0.0960263500000000,  0.6036401500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6248836400000000,  0.9065842200000001,  0.0941094500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3751163600000000,  0.9065842200000001,  0.4058905500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3751163600000000,  0.0934157800000000,  0.9058905500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6248836400000000,  0.0934157800000000,  0.5941094500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7280140899999999,  0.9039736500000000,  0.3963598500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2719859100000000,  0.9039736500000000,  0.1036401500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0000000000000000,  0.6533211400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0000000000000000,  0.3466788600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0510142700000000,  0.0613201200000000,  0.9005066400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9489857300000000,  0.0613201200000000,  0.5994933600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9489857300000000,  0.9386798800000000,  0.0994933600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0510142700000000,  0.9386798800000000,  0.4005066400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1179869800000000,  0.2991212100000000,  0.7487702200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8820130200000000,  0.2991212100000000,  0.7512297800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8820130200000000,  0.7008787900000000,  0.2512297800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1179869800000000,  0.7008787900000000,  0.2487702200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2280140900000000,  0.5960263500000000,  0.8963598500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7719859100000001,  0.5960263500000000,  0.6036401500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1248836400000000,  0.4065842200000000,  0.0941094500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8751163600000000,  0.4065842200000000,  0.4058905500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8751163600000000,  0.5934157799999999,  0.9058905500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1248836400000000,  0.5934157799999999,  0.5941094500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2280140900000000,  0.4039736500000000,  0.3963598500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7719859100000001,  0.4039736500000000,  0.1036401500000000 ]
  mass: 15.999400
- symbol: Ge # 37
  coordinates: [  0.5000000000000000,  0.6553400100000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.5000000000000000,  0.3446599900000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.6301927400000000,  0.0480705300000000,  0.7466423000000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.3698072600000000,  0.0480705300000000,  0.7533577000000000 ]
  mass: 72.640000
- symbol: Ge # 41
  coordinates: [  0.3698072600000000,  0.9519294700000001,  0.2533577000000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.6301927400000000,  0.9519294700000001,  0.2466423000000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.0000000000000000,  0.1553400100000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.0000000000000000,  0.8446599900000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.1301927400000000,  0.5480705299999999,  0.7466423000000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.8698072600000000,  0.5480705299999999,  0.7533577000000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.8698072600000000,  0.4519294700000000,  0.2533577000000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.1301927400000000,  0.4519294700000000,  0.2466423000000000 ]
  mass: 72.640000
- symbol: Sr # 49
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.5855398000000001,  0.2556461800000000,  0.9993897300000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.4144602000000000,  0.2556461800000000,  0.5006102700000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.4144602000000000,  0.7443538200000001,  0.0006102700000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.5855398000000001,  0.7443538200000001,  0.4993897300000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.0855398000000000,  0.7556461799999999,  0.9993897300000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.9144601999999999,  0.7556461799999999,  0.5006102700000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.9144601999999999,  0.2443538200000000,  0.0006102700000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.0855398000000000,  0.2443538200000000,  0.4993897300000000 ]
  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
- 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.

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