Materials id 6078 / Na2Cd3Si3O10 / bdt

Phonon band structure

../../_images/mp-6078-band.png

Phonon DOS

../../_images/mp-6078-dos.png

Thermal properties at constant volume

../../_images/mp-6078-tprops.png

POSCAR.yaml

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

lattice:
- [    16.5966994099999994,     0.0000000000000000,     0.0350864000000000 ] # a
- [     0.0000000000000000,     5.1225187700000001,     0.0000000000000000 ] # b
- [    -0.8203805100000000,     0.0000000000000000,    10.9742715200000003 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6571835900000000,  0.4915374600000000,  0.3959612300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8428164100000000,  0.9915374600000000,  0.1040387700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8428164100000000,  0.0084625400000000,  0.6040387699999999 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6571835900000000,  0.5084625400000000,  0.8959612300000001 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7204543500000000,  0.9675431200000000,  0.3282578000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7795456500000000,  0.4675431200000000,  0.1717422000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7795456500000000,  0.5324568800000000,  0.6717422000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7204543500000000,  0.0324568800000000,  0.8282578000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5620675600000000,  0.8908152100000000,  0.3273842900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9379324400000000,  0.3908152100000000,  0.1726157100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9379324400000000,  0.6091847900000000,  0.6726157100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5620675600000000,  0.1091847900000000,  0.8273842900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9536386100000001,  0.0133674800000000,  0.3484688000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5463613899999999,  0.5133674800000000,  0.1515312000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5463613899999999,  0.4866325200000000,  0.6515312000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9536386100000001,  0.9866325200000000,  0.8484688000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8510829500000000,  0.4411400600000000,  0.9659107000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6489170500000000,  0.9411400599999999,  0.5340893000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6489170500000000,  0.0588599400000000,  0.0340893000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8510829500000000,  0.5588599400000001,  0.4659107000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1571835900000000,  0.9915374600000000,  0.3959612300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3428164100000000,  0.4915374600000000,  0.1040387700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3428164100000000,  0.5084625400000000,  0.6040387699999999 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1571835900000000,  0.0084625400000000,  0.8959612300000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2204543500000000,  0.4675431200000000,  0.3282578000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2795456500000000,  0.9675431200000000,  0.1717422000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2795456500000000,  0.0324568800000000,  0.6717422000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2204543500000000,  0.5324568800000000,  0.8282578000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0620675600000000,  0.3908152100000000,  0.3273842900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4379324400000000,  0.8908152100000000,  0.1726157100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4379324400000000,  0.1091847900000000,  0.6726157100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0620675600000000,  0.6091847900000000,  0.8273842900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4536386100000000,  0.5133674800000000,  0.3484688000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0463613900000000,  0.0133674800000000,  0.1515312000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0463613900000000,  0.9866325200000000,  0.6515312000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4536386100000000,  0.4866325200000000,  0.8484688000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3510829500000000,  0.9411400599999999,  0.9659107000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1489170500000000,  0.4411400600000000,  0.5340893000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1489170500000000,  0.5588599400000001,  0.0340893000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3510829500000000,  0.0588599400000000,  0.4659107000000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.5474558400000000,  0.2619091600000000,  0.4678737700000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.9525441600000000,  0.7619091600000000,  0.0321262300000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.9525441600000000,  0.2380908400000000,  0.5321262300000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.5474558400000000,  0.7380908400000000,  0.9678737700000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.0474558400000000,  0.7619091600000000,  0.4678737700000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.4525441600000000,  0.2619091600000000,  0.0321262300000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.4525441600000000,  0.7380908400000000,  0.5321262300000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.0474558400000000,  0.2380908400000000,  0.9678737700000000 ]
  mass: 22.989769
- symbol: Si # 49
  coordinates: [  0.6511041800000000,  0.8084648900000000,  0.3989977200000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.8488958200000000,  0.3084648900000000,  0.1010022800000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.8488958200000000,  0.6915351100000000,  0.6010022800000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.6511041800000000,  0.1915351100000000,  0.8989977200000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.5000000000000000,  0.6819312900000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.5000000000000000,  0.3180687100000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.1511041800000000,  0.3084648900000000,  0.3989977200000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.3488958200000000,  0.8084648900000000,  0.1010022800000000 ]
  mass: 28.085500
- symbol: Si # 57
  coordinates: [  0.3488958200000000,  0.1915351100000000,  0.6010022800000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.1511041800000000,  0.6915351100000000,  0.8989977200000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.0000000000000000,  0.1819312900000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.0000000000000000,  0.8180687100000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Cd # 61
  coordinates: [  0.8416323900000000,  0.7875835400000000,  0.2939008000000000 ]
  mass: 112.411000
- symbol: Cd # 62
  coordinates: [  0.6583676100000000,  0.2875835400000000,  0.2060992000000000 ]
  mass: 112.411000
- symbol: Cd # 63
  coordinates: [  0.6583676100000000,  0.7124164600000000,  0.7060992000000000 ]
  mass: 112.411000
- symbol: Cd # 64
  coordinates: [  0.8416323900000000,  0.2124164600000000,  0.7939008000000000 ]
  mass: 112.411000
- symbol: Cd # 65
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 112.411000
- symbol: Cd # 66
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 112.411000
- symbol: Cd # 67
  coordinates: [  0.3416323900000000,  0.2875835400000000,  0.2939008000000000 ]
  mass: 112.411000
- symbol: Cd # 68
  coordinates: [  0.1583676100000000,  0.7875835400000000,  0.2060992000000000 ]
  mass: 112.411000
- symbol: Cd # 69
  coordinates: [  0.1583676100000000,  0.2124164600000000,  0.7060992000000000 ]
  mass: 112.411000
- symbol: Cd # 70
  coordinates: [  0.3416323900000000,  0.7124164600000000,  0.7939008000000000 ]
  mass: 112.411000
- symbol: Cd # 71
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 112.411000
- symbol: Cd # 72
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 112.411000
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
- 69
- 70
- 71
- 72

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