Materials id 6032 / SrSi2(BO4)2 / bdt

Phonon band structure

../../_images/mp-6032-band.png

Phonon DOS

../../_images/mp-6032-dos.png

Thermal properties at constant volume

../../_images/mp-6032-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1870069300000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.9194879100000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9499901099999999 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.7356861700000000,  0.9186342800000000,  0.9162002600000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.2356861700000000,  0.9186342800000000,  0.5837997400000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.7643138300000000,  0.4186342800000000,  0.4162002600000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.7356861700000000,  0.5813657200000000,  0.9162002600000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.2643138300000000,  0.0813657200000000,  0.0837997400000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2643138300000000,  0.4186342800000000,  0.0837997400000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.2356861700000000,  0.5813657200000000,  0.5837997400000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7643138300000000,  0.0813657200000000,  0.4162002600000000 ]
  mass: 10.811000
- symbol: O  # 9
  coordinates: [  0.6945527100000000,  0.2500000000000000,  0.4173118200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8054472900000000,  0.7500000000000000,  0.9173118200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1945527100000000,  0.2500000000000000,  0.0826881800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3054472900000000,  0.7500000000000000,  0.5826881800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9926070299999999,  0.7500000000000000,  0.3283908100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0073929700000000,  0.2500000000000000,  0.6716091900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4926070300000000,  0.7500000000000000,  0.1716091900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5073929700000001,  0.2500000000000000,  0.8283908100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0922784600000000,  0.9260640800000000,  0.6810787400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9077215400000000,  0.4260640800000000,  0.3189212600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5922784600000000,  0.5739359200000000,  0.8189212600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4077215400000000,  0.0739359200000000,  0.1810787400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8014668500000000,  0.0125408400000000,  0.5667200500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1985331500000000,  0.5125408400000000,  0.4332799500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3014668500000000,  0.4874591600000000,  0.9332799500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6985331500000000,  0.9874591600000000,  0.0667200500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1985331500000000,  0.9874591600000000,  0.4332799500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8014668500000000,  0.4874591600000000,  0.5667200500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6985331500000000,  0.5125408400000000,  0.0667200500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3014668500000000,  0.0125408400000000,  0.9332799500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8670058100000000,  0.0355134800000000,  0.8602505800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1329941900000000,  0.5355134800000000,  0.1397494200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3670058100000000,  0.4644865200000000,  0.6397494200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6329941900000000,  0.9644865200000000,  0.3602505800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1329941900000000,  0.9644865200000000,  0.1397494200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8670058100000000,  0.4644865200000000,  0.8602505800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6329941900000000,  0.5355134800000000,  0.3602505800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3670058100000000,  0.0355134800000000,  0.6397494200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5922784600000000,  0.9260640800000000,  0.8189212600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4077215400000000,  0.4260640800000000,  0.1810787400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0922784600000000,  0.5739359200000000,  0.6810787400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9077215400000000,  0.0739359200000000,  0.3189212600000000 ]
  mass: 15.999400
- symbol: Si # 41
  coordinates: [  0.4399870800000000,  0.0574218300000000,  0.8089121400000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.5600129200000000,  0.5574218300000000,  0.1910878600000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.9399870800000000,  0.4425781700000000,  0.6910878600000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.0600129200000000,  0.9425781700000000,  0.3089121400000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.5600129200000000,  0.9425781700000000,  0.1910878600000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.4399870800000000,  0.4425781700000000,  0.8089121400000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.0600129200000000,  0.5574218300000000,  0.3089121400000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.9399870800000000,  0.0574218300000000,  0.6910878600000000 ]
  mass: 28.085500
- symbol: Sr # 49
  coordinates: [  0.8888196400000000,  0.2500000000000000,  0.0772971200000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.1111803600000000,  0.7500000000000000,  0.9227028800000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.3888196400000000,  0.2500000000000000,  0.4227028800000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.6111803600000000,  0.7500000000000000,  0.5772971200000000 ]
  mass: 87.620000
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

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