Materials id 16691 / SrLi2Ti6O14 / Cmce (64)

Phonon band structure

../../_images/mp-16691-band.png

Phonon DOS

../../_images/mp-16691-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16691-tprops.png

POSCAR.yaml

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

lattice:
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- [     0.0000000000000000,    11.1331504100000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.4124210700000006 ] # c
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  coordinates: [  0.3923274500000000,  0.3813667300000000,  0.1157727300000000 ]
  mass: 47.867000
- symbol: Ti # 161
  coordinates: [  0.6076725500000000,  0.1186332700000000,  0.6157727300000000 ]
  mass: 47.867000
- symbol: Ti # 162
  coordinates: [  0.3910365200000000,  0.3762878300000000,  0.6373807500000001 ]
  mass: 47.867000
- symbol: Ti # 163
  coordinates: [  0.6089634800000000,  0.1237121700000000,  0.1373807500000000 ]
  mass: 47.867000
- symbol: Ti # 164
  coordinates: [  0.6089634800000000,  0.8762878300000000,  0.8626192499999999 ]
  mass: 47.867000
- symbol: Ti # 165
  coordinates: [  0.3910365200000000,  0.6237121700000000,  0.3626192500000000 ]
  mass: 47.867000
- symbol: Ti # 166
  coordinates: [  0.6089634800000000,  0.6237121700000000,  0.3626192500000000 ]
  mass: 47.867000
- symbol: Ti # 167
  coordinates: [  0.7500000000000000,  0.9924139900000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 168
  coordinates: [  0.3910365200000000,  0.1237121700000000,  0.1373807500000000 ]
  mass: 47.867000
- symbol: Ti # 169
  coordinates: [  0.6089634800000000,  0.3762878300000000,  0.6373807500000001 ]
  mass: 47.867000
- symbol: Ti # 170
  coordinates: [  0.2421452700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 171
  coordinates: [  0.2578547300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 172
  coordinates: [  0.7578547300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 173
  coordinates: [  0.7421452700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 174
  coordinates: [  0.2500000000000000,  0.0075860100000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 175
  coordinates: [  0.2500000000000000,  0.9924139900000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 176
  coordinates: [  0.3910365200000000,  0.8762878300000000,  0.8626192499999999 ]
  mass: 47.867000
- symbol: Sr # 177
  coordinates: [  0.0000000000000000,  0.6478411900000000,  0.8765946500000000 ]
  mass: 87.620000
- symbol: Sr # 178
  coordinates: [  0.0000000000000000,  0.3521588100000000,  0.1234053500000000 ]
  mass: 87.620000
- symbol: Sr # 179
  coordinates: [  0.0000000000000000,  0.1478411900000000,  0.6234053500000000 ]
  mass: 87.620000
- symbol: Sr # 180
  coordinates: [  0.0000000000000000,  0.8521588100000000,  0.3765946500000000 ]
  mass: 87.620000
- symbol: Sr # 181
  coordinates: [  0.5000000000000000,  0.1478411900000000,  0.8765946500000000 ]
  mass: 87.620000
- symbol: Sr # 182
  coordinates: [  0.5000000000000000,  0.8521588100000000,  0.1234053500000000 ]
  mass: 87.620000
- symbol: Sr # 183
  coordinates: [  0.5000000000000000,  0.6478411900000000,  0.6234053500000000 ]
  mass: 87.620000
- symbol: Sr # 184
  coordinates: [  0.5000000000000000,  0.3521588100000000,  0.3765946500000000 ]
  mass: 87.620000
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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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