Materials id 28351 / Dy2GeO5 / C2/c (15)

Phonon band structure

../../_images/mp-28351-band.png

Phonon DOS

../../_images/mp-28351-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28351-tprops.png

POSCAR.yaml

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

lattice:
- [    14.8796251900000005,     0.0000000000000000,     0.0310926200000000 ] # a
- [     0.0000000000000000,     6.7657892300000002,     0.0000000000000000 ] # b
- [    -5.5097605600000001,     0.0000000000000000,     8.7648158600000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7952117200000000,  0.4296459700000000,  0.5464548299999999 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2047882800000000,  0.4296459700000000,  0.9535451700000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2047882800000000,  0.5703540300000000,  0.4535451700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7952117200000000,  0.5703540300000000,  0.0464548300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9178899100000000,  0.4960722000000000,  0.8622043400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5821100900000000,  0.9960722000000000,  0.6377956600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0821100900000000,  0.5039278000000000,  0.1377956600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4178899100000000,  0.0039278000000000,  0.3622043400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1955090800000000,  0.8453723800000000,  0.1734889800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3044909200000000,  0.3453723800000000,  0.3265110200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8044909200000000,  0.1546276200000000,  0.8265110200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6955090800000000,  0.6546276200000000,  0.6734889800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0179159700000000,  0.0986125500000000,  0.8992755700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9820840300000000,  0.0986125500000000,  0.6007244300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.9820840300000000,  0.9013874500000000,  0.1007244300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0179159700000000,  0.9013874500000000,  0.3992755700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1145187600000000,  0.8020356500000000,  0.8185052000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8854812399999999,  0.8020356500000000,  0.6814948000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8854812399999999,  0.1979643500000000,  0.1814948000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1145187600000000,  0.1979643500000000,  0.3185052000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2952117200000000,  0.9296459700000000,  0.5464548299999999 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7047882800000000,  0.9296459700000000,  0.9535451700000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7047882800000000,  0.0703540300000000,  0.4535451700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2952117200000000,  0.0703540300000000,  0.0464548300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4178899100000000,  0.9960722000000000,  0.8622043400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0821100900000000,  0.4960722000000000,  0.6377956600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5821100900000000,  0.0039278000000000,  0.1377956600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9178899100000000,  0.5039278000000000,  0.3622043400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6955090800000000,  0.3453723800000000,  0.1734889800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8044909200000000,  0.8453723800000000,  0.3265110200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3044909200000000,  0.6546276200000000,  0.8265110200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1955090800000000,  0.1546276200000000,  0.6734889800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5179159700000000,  0.5986125500000000,  0.8992755700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4820840300000000,  0.5986125500000000,  0.6007244300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4820840300000000,  0.4013874500000000,  0.1007244300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5179159700000000,  0.4013874500000000,  0.3992755700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6145187600000001,  0.3020356500000000,  0.8185052000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3854812400000000,  0.3020356500000000,  0.6814948000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3854812400000000,  0.6979643500000000,  0.1814948000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6145187600000001,  0.6979643500000000,  0.3185052000000000 ]
  mass: 15.999400
- symbol: Ge # 41
  coordinates: [  0.3145753600000000,  0.9046940999999999,  0.1892942800000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.1854246400000000,  0.4046941000000000,  0.3107057200000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.6854246400000000,  0.0953059000000000,  0.8107057200000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.8145753600000000,  0.5953059000000001,  0.6892942800000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.8145753600000000,  0.4046941000000000,  0.1892942800000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.6854246400000000,  0.9046940999999999,  0.3107057200000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.1854246400000000,  0.5953059000000001,  0.8107057200000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.3145753600000000,  0.0953059000000000,  0.6892942800000000 ]
  mass: 72.640000
- symbol: Dy # 49
  coordinates: [  0.0341344100000000,  0.2415655200000000,  0.4614185700000000 ]
  mass: 162.500000
- symbol: Dy # 50
  coordinates: [  0.9658655900000001,  0.2415655200000000,  0.0385814300000000 ]
  mass: 162.500000
- symbol: Dy # 51
  coordinates: [  0.9658655900000001,  0.7584344800000000,  0.5385814300000000 ]
  mass: 162.500000
- symbol: Dy # 52
  coordinates: [  0.0341344100000000,  0.7584344800000000,  0.9614185700000000 ]
  mass: 162.500000
- symbol: Dy # 53
  coordinates: [  0.1358363700000000,  0.8651634600000000,  0.3346595800000000 ]
  mass: 162.500000
- symbol: Dy # 54
  coordinates: [  0.8641636300000000,  0.8651634600000000,  0.1653404200000000 ]
  mass: 162.500000
- symbol: Dy # 55
  coordinates: [  0.8641636300000000,  0.1348365400000000,  0.6653404200000000 ]
  mass: 162.500000
- symbol: Dy # 56
  coordinates: [  0.1358363700000000,  0.1348365400000000,  0.8346595800000000 ]
  mass: 162.500000
- symbol: Dy # 57
  coordinates: [  0.5341344099999999,  0.7415655200000000,  0.4614185700000000 ]
  mass: 162.500000
- symbol: Dy # 58
  coordinates: [  0.4658655900000000,  0.7415655200000000,  0.0385814300000000 ]
  mass: 162.500000
- symbol: Dy # 59
  coordinates: [  0.4658655900000000,  0.2584344800000000,  0.5385814300000000 ]
  mass: 162.500000
- symbol: Dy # 60
  coordinates: [  0.5341344099999999,  0.2584344800000000,  0.9614185700000000 ]
  mass: 162.500000
- symbol: Dy # 61
  coordinates: [  0.6358363700000000,  0.3651634600000000,  0.3346595800000000 ]
  mass: 162.500000
- symbol: Dy # 62
  coordinates: [  0.3641636300000000,  0.3651634600000000,  0.1653404200000000 ]
  mass: 162.500000
- symbol: Dy # 63
  coordinates: [  0.3641636300000000,  0.6348365400000000,  0.6653404200000000 ]
  mass: 162.500000
- symbol: Dy # 64
  coordinates: [  0.6358363700000000,  0.6348365400000000,  0.8346595800000000 ]
  mass: 162.500000
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
- 61
- 62
- 63
- 64

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