Materials id 5996 / Na2Ti2Si2O9 / bdt

Phonon band structure

../../_images/mp-5996-band.png

Phonon DOS

../../_images/mp-5996-dos.png

Thermal properties at constant volume

../../_images/mp-5996-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6975821100000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.2373052400000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.5440951799999993 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5000000000000000,  0.4922465000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.0077535000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5000000000000000,  0.5077535000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0000000000000000,  0.9922465000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6818860800000000,  0.0568448100000000,  0.2766786600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3181139200000000,  0.0568448100000000,  0.2233213400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1818860800000000,  0.4431551900000000,  0.7233213400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8181139200000000,  0.4431551900000000,  0.7766786600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3181139200000000,  0.9431551900000000,  0.7233213400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6818860800000000,  0.9431551900000000,  0.7766786600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8181139200000000,  0.5568448100000000,  0.2766786600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1818860800000000,  0.5568448100000000,  0.2233213400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2348380700000000,  0.0653228000000000,  0.4323655200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7651619300000000,  0.0653228000000000,  0.0676344800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4905186100000000,  0.7407486300000000,  0.5724782300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7348380700000000,  0.4346772000000000,  0.5676344800000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7651619300000000,  0.9346772000000000,  0.5676344800000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2348380700000000,  0.9346772000000000,  0.9323655199999999 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2651619300000000,  0.5653228000000000,  0.4323655200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7348380700000000,  0.5653228000000000,  0.0676344800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5094813900000000,  0.2592513700000000,  0.4275217700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4905186100000000,  0.2592513700000000,  0.0724782300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0094813900000000,  0.2407486300000000,  0.5724782300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9905186100000000,  0.2407486300000000,  0.9275217700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8337182000000000,  0.7989112100000000,  0.9146813900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1662818000000000,  0.7989112100000000,  0.5853186100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3337182000000000,  0.7010887900000000,  0.0853186100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6662818000000000,  0.7010887900000000,  0.4146813900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1662818000000000,  0.2010887900000000,  0.0853186100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8337182000000000,  0.2010887900000000,  0.4146813900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6662818000000000,  0.2989112100000000,  0.9146813900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3337182000000000,  0.2989112100000000,  0.5853186100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0094813900000000,  0.7592513700000000,  0.0724782300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9905186100000000,  0.7592513700000000,  0.4275217700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5094813900000000,  0.7407486300000000,  0.9275217700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2651619300000000,  0.4346772000000000,  0.9323655199999999 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.4375111800000000,  0.8586250800000000,  0.3460756100000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.5624888200000000,  0.8586250800000000,  0.1539243900000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.9375111800000000,  0.6413749200000000,  0.6539243900000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.0624888200000000,  0.6413749200000000,  0.8460756100000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.5624888200000000,  0.1413749200000000,  0.6539243900000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.4375111800000000,  0.1413749200000000,  0.8460756100000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.0624888200000000,  0.3586250800000000,  0.3460756100000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.9375111800000000,  0.3586250800000000,  0.1539243900000000 ]
  mass: 22.989769
- symbol: Si # 45
  coordinates: [  0.3427232700000000,  0.3009486700000000,  0.4737459000000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.6572767300000000,  0.3009486700000000,  0.0262541000000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.8427232700000000,  0.1990513300000000,  0.5262540999999999 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.1572767300000000,  0.1990513300000000,  0.9737459000000001 ]
  mass: 28.085500
- symbol: Si # 49
  coordinates: [  0.6572767300000000,  0.6990513300000000,  0.5262540999999999 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.3427232700000000,  0.6990513300000000,  0.9737459000000001 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.1572767300000000,  0.8009486700000000,  0.4737459000000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.8427232700000000,  0.8009486700000000,  0.0262541000000000 ]
  mass: 28.085500
- symbol: Ti # 53
  coordinates: [  0.6518893200000000,  0.3691961200000000,  0.3305074800000000 ]
  mass: 47.867000
- symbol: Ti # 54
  coordinates: [  0.3481106800000000,  0.3691961200000000,  0.1694925200000000 ]
  mass: 47.867000
- symbol: Ti # 55
  coordinates: [  0.1518893200000000,  0.1308038800000000,  0.6694925200000000 ]
  mass: 47.867000
- symbol: Ti # 56
  coordinates: [  0.8481106800000000,  0.1308038800000000,  0.8305074800000000 ]
  mass: 47.867000
- symbol: Ti # 57
  coordinates: [  0.3481106800000000,  0.6308038800000000,  0.6694925200000000 ]
  mass: 47.867000
- symbol: Ti # 58
  coordinates: [  0.6518893200000000,  0.6308038800000000,  0.8305074800000000 ]
  mass: 47.867000
- symbol: Ti # 59
  coordinates: [  0.8481106800000000,  0.8691961200000000,  0.3305074800000000 ]
  mass: 47.867000
- symbol: Ti # 60
  coordinates: [  0.1518893200000000,  0.8691961200000000,  0.1694925200000000 ]
  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

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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