Cmce (64)¶

Date page updated: 2018-4-17
Space group type: Cmce (64) / -C 2bc 2
Number of formula units (Z): 8
Phonon raw data: mp-16691-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-16691/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    16.5535063600000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.1331504100000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.4124210700000006 ] # c
points:
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  mass: 6.941000
- symbol: Li # 2
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- symbol: Li # 3
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- symbol: Li # 4
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  mass: 6.941000
- symbol: Li # 5
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- symbol: Li # 6
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- symbol: Li # 7
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- symbol: Li # 8
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- symbol: Li # 9
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- symbol: Li # 10
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- symbol: Li # 11
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- symbol: Li # 12
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- symbol: Li # 13
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- symbol: Li # 14
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- symbol: Li # 15
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- symbol: Li # 16
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  coordinates: [  0.3923274500000000,  0.6186332700000000,  0.8842272700000000 ]
  mass: 47.867000
- symbol: Ti # 160
  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.