Materials id 15315 / Ca4Ti3O10 / Pbca (61)

Phonon band structure

../../_images/mp-15315-band.png

Phonon DOS

../../_images/mp-15315-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15315-tprops.png

POSCAR.yaml

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

lattice:
- [     5.3709083099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.4508031199999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    26.8681720099999986 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7079314600000000,  0.2082822100000000,  0.5114335600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2079314600000000,  0.2917177900000000,  0.4885664400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2920685400000000,  0.7082822100000000,  0.9885664400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7920685400000000,  0.7917177900000000,  0.0114335600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2920685400000000,  0.7917177900000000,  0.4885664400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7920685400000000,  0.7082822100000000,  0.5114335600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7079314600000000,  0.2917177900000000,  0.0114335600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2079314600000000,  0.2082822100000000,  0.9885664400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7909313500000000,  0.7105809199999999,  0.3480049300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2909313500000000,  0.7894190800000001,  0.6519950700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2090686500000000,  0.2105809200000000,  0.1519950700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7090686500000000,  0.2894190800000000,  0.8480049300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2090686500000000,  0.2894190800000000,  0.6519950700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7090686500000000,  0.2105809200000000,  0.3480049300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7909313500000000,  0.7894190800000001,  0.8480049300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2909313500000000,  0.7105809199999999,  0.1519950700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9314489500000001,  0.9784486500000000,  0.7127421400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2088331300000000,  0.2930141200000000,  0.3696261500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7911668700000000,  0.7930141200000000,  0.1303738500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2911668700000000,  0.7069858800000000,  0.8696261500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7911668700000000,  0.7069858800000000,  0.6303738500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2911668700000000,  0.7930141200000000,  0.3696261500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2088331300000000,  0.2069858800000000,  0.8696261500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7088331300000000,  0.2930141200000000,  0.1303738500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0685510500000000,  0.0215513500000000,  0.2872578600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5685510499999999,  0.4784486500000000,  0.7127421400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9314489500000001,  0.5215513500000000,  0.2127421400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4314489500000000,  0.9784486500000000,  0.7872578600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4227599600000000,  0.9806724600000000,  0.0705892400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9227599600000000,  0.5193275400000000,  0.9294107600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5772400400000000,  0.4806724600000000,  0.4294107600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0772400400000000,  0.0193275400000000,  0.5705892400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5772400400000000,  0.0193275400000000,  0.9294107600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0772400400000000,  0.4806724600000000,  0.0705892400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4227599600000000,  0.5193275400000000,  0.5705892400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9227599600000000,  0.9806724600000000,  0.4294107600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5685510499999999,  0.0215513500000000,  0.2127421400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0685510500000000,  0.4784486500000000,  0.7872578600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4314489500000000,  0.5215513500000000,  0.2872578600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7088331300000000,  0.2069858800000000,  0.6303738500000000 ]
  mass: 15.999400
- symbol: Ca # 41
  coordinates: [  0.5065247000000000,  0.5423864900000001,  0.0696931900000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.0065247000000000,  0.9576135099999999,  0.9303068100000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.4934753000000000,  0.0423864900000000,  0.4303068100000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.9934753000000000,  0.4576135100000000,  0.5696931900000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.4934753000000000,  0.4576135100000000,  0.9303068100000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.9934753000000000,  0.0423864900000000,  0.0696931900000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.5065247000000000,  0.9576135099999999,  0.5696931900000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.0065247000000000,  0.5423864900000001,  0.4303068100000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.9928797100000000,  0.9552123100000000,  0.2052291800000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.4928797100000000,  0.5447876900000000,  0.7947708200000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.0071202900000000,  0.4552123100000000,  0.2947708200000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.5071202900000000,  0.0447876900000000,  0.7052291800000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.4928797100000000,  0.9552123100000000,  0.2947708200000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.9928797100000000,  0.5447876900000000,  0.7052291800000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.5071202900000000,  0.4552123100000000,  0.2052291800000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.0071202900000000,  0.0447876900000000,  0.7947708200000000 ]
  mass: 40.078000
- symbol: Ti # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 58
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 61
  coordinates: [  0.5006583100000001,  0.9910847800000000,  0.1424170300000000 ]
  mass: 47.867000
- symbol: Ti # 62
  coordinates: [  0.0006583100000000,  0.5089152200000000,  0.8575829700000001 ]
  mass: 47.867000
- symbol: Ti # 63
  coordinates: [  0.4993416900000000,  0.4910847800000000,  0.3575829700000000 ]
  mass: 47.867000
- symbol: Ti # 64
  coordinates: [  0.9993416899999999,  0.0089152200000000,  0.6424170299999999 ]
  mass: 47.867000
- symbol: Ti # 65
  coordinates: [  0.4993416900000000,  0.0089152200000000,  0.8575829700000001 ]
  mass: 47.867000
- symbol: Ti # 66
  coordinates: [  0.9993416899999999,  0.4910847800000000,  0.1424170300000000 ]
  mass: 47.867000
- symbol: Ti # 67
  coordinates: [  0.5006583100000001,  0.5089152200000000,  0.6424170299999999 ]
  mass: 47.867000
- symbol: Ti # 68
  coordinates: [  0.0006583100000000,  0.9910847800000000,  0.3575829700000000 ]
  mass: 47.867000
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
- 65
- 66
- 67
- 68

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