Materials id 27845 / CaSe2O5 / Pbca (61)

Phonon band structure

../../_images/mp-27845-band.png

Phonon DOS

../../_images/mp-27845-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27845-tprops.png

POSCAR.yaml

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

lattice:
- [     6.3952657899999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.5386455399999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1869094300000000 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7569405299999999,  0.1780508800000000,  0.1905504800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2569405300000000,  0.3219491200000000,  0.8094495200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7430594700000001,  0.8219491200000000,  0.6905504800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2430594700000000,  0.6780508800000000,  0.3094495200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2430594700000000,  0.8219491200000000,  0.8094495200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7430594700000001,  0.6780508800000000,  0.1905504800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2569405300000000,  0.1780508800000000,  0.3094495200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7569405299999999,  0.3219491200000000,  0.6905504800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7870782000000000,  0.2908334600000000,  0.9856556300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2870782000000000,  0.2091665400000000,  0.0143443700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7129218000000000,  0.7091665400000000,  0.4856556300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2129218000000000,  0.7908334600000000,  0.5143443700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2129218000000000,  0.7091665400000000,  0.0143443700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7129218000000000,  0.7908334600000000,  0.9856556300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2870782000000000,  0.2908334600000000,  0.5143443700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9068423000000000,  0.5217781200000000,  0.3248137300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7870782000000000,  0.2091665400000000,  0.4856556300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2535662500000000,  0.1360700000000000,  0.7758960400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7464337500000000,  0.6360700000000000,  0.7241039600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2464337500000000,  0.8639300000000000,  0.2758960400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2464337500000000,  0.6360700000000000,  0.7758960400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7464337500000000,  0.8639300000000000,  0.2241039600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2535662500000000,  0.3639300000000000,  0.2758960400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7535662500000000,  0.1360700000000000,  0.7241039600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6175531600000000,  0.0659350300000000,  0.9431556400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1175531600000000,  0.4340649700000000,  0.0568443600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8824468400000000,  0.9340649700000000,  0.4431556400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3824468400000000,  0.5659350300000000,  0.5568443600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3824468400000000,  0.9340649700000000,  0.0568443600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8824468400000000,  0.5659350300000000,  0.9431556400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1175531600000000,  0.0659350300000000,  0.5568443600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6175531600000000,  0.4340649700000000,  0.4431556400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9068423000000000,  0.9782218800000000,  0.8248137300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4068423000000000,  0.5217781200000000,  0.1751862700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5931577000000000,  0.0217781200000000,  0.3248137300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0931577000000000,  0.4782218800000000,  0.6751862700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0931577000000000,  0.0217781200000000,  0.1751862700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5931577000000000,  0.4782218800000000,  0.8248137300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4068423000000000,  0.9782218800000000,  0.6751862700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7535662500000000,  0.3639300000000000,  0.2241039600000000 ]
  mass: 15.999400
- symbol: Ca # 41
  coordinates: [  0.5575382500000000,  0.5917917900000000,  0.3586156100000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.0575382500000000,  0.9082082100000000,  0.6413843900000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.9424617500000000,  0.4082082100000000,  0.8586156100000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.4424617500000000,  0.0917917900000000,  0.1413843900000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.4424617500000000,  0.4082082100000000,  0.6413843900000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.9424617500000000,  0.0917917900000000,  0.3586156100000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.0575382500000000,  0.5917917900000000,  0.1413843900000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.5575382500000000,  0.9082082100000000,  0.8586156100000000 ]
  mass: 40.078000
- symbol: Se # 49
  coordinates: [  0.8954560200000000,  0.2692759900000000,  0.1326645000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.3954560200000000,  0.2307240100000000,  0.8673355000000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.6045439800000000,  0.7307240100000000,  0.6326645000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.1045439800000000,  0.7692759900000000,  0.3673355000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.1045439800000000,  0.7307240100000000,  0.8673355000000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.6045439800000000,  0.7692759900000000,  0.1326645000000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.3954560200000000,  0.2692759900000000,  0.3673355000000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.8954560200000000,  0.2307240100000000,  0.6326645000000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.8561026600000000,  0.4134395200000000,  0.3768760800000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.3561026600000000,  0.0865604800000000,  0.6231239200000001 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.6438973400000000,  0.5865604800000001,  0.8768760799999999 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.1438973400000000,  0.9134395199999999,  0.1231239200000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.1438973400000000,  0.5865604800000001,  0.6231239200000001 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.6438973400000000,  0.9134395199999999,  0.3768760800000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.3561026600000000,  0.4134395200000000,  0.1231239200000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.8561026600000000,  0.0865604800000000,  0.8768760799999999 ]
  mass: 78.960000
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