Materials id 2452 / P2O5 / bdt

Phonon band structure

../../_images/mp-2452-band.png

Phonon DOS

../../_images/mp-2452-dos.png

Thermal properties at constant volume

../../_images/mp-2452-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1312639299999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    16.4253330599999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.3956681099999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3329091800000000,  0.0563682800000000,  0.1256949000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1670908200000000,  0.9436317200000000,  0.6256949000000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4170908200000000,  0.8063682800000000,  0.3756949000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0829091800000000,  0.1936317200000000,  0.8756949000000001 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0036511500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7536511500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5728595100000000,  0.1360190400000000,  0.9223930600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4271404900000000,  0.8639809600000000,  0.9223930600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6771404900000000,  0.8860190400000000,  0.6723930600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3228595100000000,  0.1139809600000000,  0.6723930600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3329091800000000,  0.5563682800000000,  0.6256949000000001 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1670908200000000,  0.4436317200000000,  0.1256949000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4170908200000000,  0.3063682800000000,  0.8756949000000001 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0829091800000000,  0.6936317200000000,  0.3756949000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5036511500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2536511500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5728595100000000,  0.6360190400000000,  0.4223930600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4271404900000000,  0.3639809600000000,  0.4223930600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6771404900000000,  0.3860190400000000,  0.1723930600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3228595100000000,  0.6139809600000000,  0.1723930600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8329091800000000,  0.0563682800000000,  0.6256949000000001 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6670908200000000,  0.9436317200000000,  0.1256949000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9170908200000000,  0.8063682800000000,  0.8756949000000001 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5829091800000000,  0.1936317200000000,  0.3756949000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5036511500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2536511500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0728595100000000,  0.1360190400000000,  0.4223930600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9271404900000000,  0.8639809600000000,  0.4223930600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1771404900000000,  0.8860190400000000,  0.1723930600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8228595100000000,  0.1139809600000000,  0.1723930600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8329091800000000,  0.5563682800000000,  0.1256949000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6670908200000000,  0.4436317200000000,  0.6256949000000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9170908200000000,  0.3063682800000000,  0.3756949000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5829091800000000,  0.6936317200000000,  0.8756949000000001 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0036511500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7536511500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0728595100000000,  0.6360190400000000,  0.9223930600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9271404900000000,  0.3639809600000000,  0.9223930600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1771404900000000,  0.3860190400000000,  0.6723930600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8228595100000000,  0.6139809600000000,  0.6723930600000000 ]
  mass: 15.999400
- symbol: P  # 41
  coordinates: [  0.4200714300000000,  0.0752871700000000,  0.8970864900000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.0799285700000000,  0.9247128300000000,  0.3970864900000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.8299285700000000,  0.8252871700000000,  0.6470864900000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.1700714300000000,  0.1747128300000000,  0.6470864900000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.4200714300000000,  0.5752871700000000,  0.3970864900000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.0799285700000000,  0.4247128300000000,  0.8970864900000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.8299285700000000,  0.3252871700000000,  0.1470864900000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.1700714300000000,  0.6747128300000000,  0.1470864900000000 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.9200714300000000,  0.0752871700000000,  0.3970864900000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.5799285700000000,  0.9247128300000000,  0.8970864900000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.3299285700000000,  0.8252871700000000,  0.1470864900000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.6700714300000000,  0.1747128300000000,  0.1470864900000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.9200714300000000,  0.5752871700000000,  0.8970864900000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.5799285700000000,  0.4247128300000000,  0.3970864900000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.3299285700000000,  0.3252871700000000,  0.6470864900000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.6700714300000000,  0.6747128300000000,  0.6470864900000000 ]
  mass: 30.973762
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.

license