Materials id 14328 / Pr3GePO9 / P2_1/c (14)

Phonon band structure

../../_images/mp-14328-band.png

Phonon DOS

../../_images/mp-14328-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14328-tprops.png

POSCAR.yaml

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

lattice:
- [     7.0447667799999998,     0.0000000000000000,    -0.0477459800000000 ] # a
- [     0.0000000000000000,    12.4449784599999997,     0.0000000000000000 ] # b
- [    -4.3185543400000004,     0.0000000000000000,     8.7579041800000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8349357100000000,  0.8249986600000000,  0.6213102600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1650642900000000,  0.3249986600000000,  0.8786897400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1650642900000000,  0.1750013400000000,  0.3786897400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8349357100000000,  0.6750013400000000,  0.1213102600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0642503200000000,  0.5743436900000000,  0.4159409300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9357496800000000,  0.0743436900000000,  0.0840590700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9357496800000000,  0.4256563100000000,  0.5840590700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0642503200000000,  0.9256563100000000,  0.9159409300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6302437400000001,  0.5788484000000000,  0.6236806300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3697562600000000,  0.0788484000000000,  0.8763193700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3697562600000000,  0.4211516000000000,  0.3763193700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6302437400000001,  0.9211516000000000,  0.1236806300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6862205500000000,  0.6733953200000000,  0.3646710500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3137794500000000,  0.1733953200000000,  0.1353289500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3137794500000000,  0.3266046800000000,  0.6353289500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6862205500000000,  0.8266046800000000,  0.8646710500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9990312200000000,  0.6619869900000001,  0.8919567500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0009687800000000,  0.1619869900000000,  0.6080432500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0009687800000000,  0.3380130100000000,  0.1080432500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9990312200000000,  0.8380130099999999,  0.3919567500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2838843300000000,  0.9444878200000000,  0.6086176700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7161156700000000,  0.4444878200000000,  0.8913823300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7161156700000000,  0.0555121800000000,  0.3913823300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2838843300000000,  0.5555121800000000,  0.1086176700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2505505200000000,  0.7468845300000000,  0.1548273200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7494494800000000,  0.2468845300000000,  0.3451726800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7494494800000000,  0.2531154700000000,  0.8451726800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2505505200000000,  0.7531154700000000,  0.6548273200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3812179200000000,  0.7032393700000000,  0.9637298200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6187820800000000,  0.2032393700000000,  0.5362701800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6187820800000000,  0.2967606300000000,  0.0362701800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3812179200000000,  0.7967606300000000,  0.4637298200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2906865500000000,  0.9715735300000000,  0.2794830200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7093134500000000,  0.4715735300000000,  0.2205169800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7093134500000000,  0.0284264700000000,  0.7205169800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2906865500000000,  0.5284264700000000,  0.7794830200000000 ]
  mass: 15.999400
- symbol: P  # 37
  coordinates: [  0.2258106800000000,  0.6651268600000000,  0.0253429500000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.7741893200000000,  0.1651268600000000,  0.4746570500000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.7741893200000000,  0.3348731400000000,  0.9746570500000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.2258106800000000,  0.8348731400000000,  0.5253429500000000 ]
  mass: 30.973762
- symbol: Ge # 41
  coordinates: [  0.1943139000000000,  0.3966063800000000,  0.7362297700000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.8056861000000000,  0.8966063800000000,  0.7637702300000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.8056861000000000,  0.6033936200000000,  0.2637702300000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.1943139000000000,  0.1033936200000000,  0.2362297700000000 ]
  mass: 72.640000
- symbol: Pr # 45
  coordinates: [  0.3619115800000000,  0.6102927100000000,  0.3743822700000000 ]
  mass: 140.907650
- symbol: Pr # 46
  coordinates: [  0.6380884200000000,  0.1102927100000000,  0.1256177300000000 ]
  mass: 140.907650
- symbol: Pr # 47
  coordinates: [  0.6380884200000000,  0.3897072900000000,  0.6256177300000000 ]
  mass: 140.907650
- symbol: Pr # 48
  coordinates: [  0.3619115800000000,  0.8897072900000000,  0.8743822700000000 ]
  mass: 140.907650
- symbol: Pr # 49
  coordinates: [  0.6125648800000000,  0.8697771300000000,  0.3543892700000000 ]
  mass: 140.907650
- symbol: Pr # 50
  coordinates: [  0.3874351200000000,  0.3697771300000000,  0.1456107300000000 ]
  mass: 140.907650
- symbol: Pr # 51
  coordinates: [  0.3874351200000000,  0.1302228700000000,  0.6456107300000000 ]
  mass: 140.907650
- symbol: Pr # 52
  coordinates: [  0.6125648800000000,  0.6302228700000000,  0.8543892700000000 ]
  mass: 140.907650
- symbol: Pr # 53
  coordinates: [  0.9630531700000000,  0.6333063799999999,  0.6294080000000000 ]
  mass: 140.907650
- symbol: Pr # 54
  coordinates: [  0.0369468300000000,  0.1333063800000000,  0.8705920000000000 ]
  mass: 140.907650
- symbol: Pr # 55
  coordinates: [  0.0369468300000000,  0.3666936200000000,  0.3705920000000000 ]
  mass: 140.907650
- symbol: Pr # 56
  coordinates: [  0.9630531700000000,  0.8666936200000001,  0.1294080000000000 ]
  mass: 140.907650
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

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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