Materials id 29213 / Cd2Ge7O16 / P-4b2 (117)

Phonon band structure

../../_images/mp-29213-band.png

Phonon DOS

../../_images/mp-29213-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29213-tprops.png

POSCAR.yaml

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

lattice:
- [    11.2836745999999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2836745999999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     4.6740500799999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0661132800000000,  0.1385528700000000,  0.3315501000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9338867199999999,  0.8614471299999999,  0.3315501000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1385528700000000,  0.9338867199999999,  0.6684499000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8614471299999999,  0.0661132800000000,  0.6684499000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5661132800000001,  0.3614471300000000,  0.3315501000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3614471300000000,  0.4338867200000000,  0.6684499000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6385528700000001,  0.5661132800000001,  0.6684499000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4338867200000000,  0.6385528700000001,  0.3315501000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2324058200000000,  0.1742211100000000,  0.7704747900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7675941800000000,  0.8257788900000000,  0.7704747900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1742211100000000,  0.7675941800000000,  0.2295252100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8257788900000000,  0.2324058200000000,  0.2295252100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7324058200000000,  0.3257788900000000,  0.7704747900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3257788900000000,  0.2675941800000000,  0.2295252100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6742211100000000,  0.7324058200000000,  0.2295252100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2675941800000000,  0.6742211100000000,  0.7704747900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2817095100000000,  0.0279996400000000,  0.2269124100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7182904900000000,  0.9720003600000000,  0.2269124100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1196585800000000,  0.5000805000000000,  0.7470892500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5000805000000000,  0.8803414200000000,  0.2529107500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4999195000000000,  0.1196585800000000,  0.2529107500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8803414200000000,  0.4999195000000000,  0.7470892500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9999195000000000,  0.3803414200000000,  0.2529107500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0000805000000000,  0.6196585800000000,  0.2529107500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6196585800000000,  0.9999195000000000,  0.7470892500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3803414200000000,  0.0000805000000000,  0.7470892500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2182904900000000,  0.5279996400000000,  0.2269124100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5279996400000000,  0.7817095100000000,  0.7730875900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4720003600000000,  0.2182904900000000,  0.7730875900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7817095100000000,  0.4720003600000000,  0.2269124100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9720003600000000,  0.2817095100000000,  0.7730875900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0279996400000000,  0.7182904900000000,  0.7730875900000000 ]
  mass: 15.999400
- symbol: Ge # 33
  coordinates: [  0.1866866300000000,  0.0680169800000000,  0.5107328300000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.8133133700000000,  0.9319830200000000,  0.5107328300000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.0680169800000000,  0.8133133700000000,  0.4892671700000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.9319830200000000,  0.1866866300000000,  0.4892671700000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.6866866300000000,  0.4319830200000000,  0.5107328300000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.4319830200000000,  0.3133133700000000,  0.4892671700000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.5680169800000000,  0.6866866300000000,  0.4892671700000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.3133133700000000,  0.5680169800000000,  0.5107328300000000 ]
  mass: 72.640000
- symbol: Ge # 41
  coordinates: [  0.3648765900000000,  0.1351234100000000,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.1351234100000000,  0.6351234100000001,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.8648765899999999,  0.3648765900000000,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.6351234100000001,  0.8648765899999999,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 72.640000
- symbol: Cd # 47
  coordinates: [  0.1638820000000000,  0.3361180000000000,  0.0000000000000000 ]
  mass: 112.411000
- symbol: Cd # 48
  coordinates: [  0.3361180000000000,  0.8361180000000000,  0.0000000000000000 ]
  mass: 112.411000
- symbol: Cd # 49
  coordinates: [  0.6638820000000000,  0.1638820000000000,  0.0000000000000000 ]
  mass: 112.411000
- symbol: Cd # 50
  coordinates: [  0.8361180000000000,  0.6638820000000000,  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

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