Materials id 556523 / LaPb6ClO7 / C2/m (12)

Phonon band structure

../../_images/mp-556523-band.png

Phonon DOS

../../_images/mp-556523-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556523-tprops.png

POSCAR.yaml

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

lattice:
- [    18.3537187099999990,     0.0000000000000000,     0.0501851700000000 ] # a
- [     0.0000000000000000,     8.0905248299999997,     0.0000000000000000 ] # b
- [    -4.4737189099999997,     0.0000000000000000,     8.2546531800000000 ] # c
points:
- symbol: La # 1
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: Pb # 5
  coordinates: [  0.7980704199999999,  0.0000000000000000,  0.7182689200000000 ]
  mass: 207.200000
- symbol: Pb # 6
  coordinates: [  0.6277967400000000,  0.7333370500000000,  0.5469023300000000 ]
  mass: 207.200000
- symbol: Pb # 7
  coordinates: [  0.9510307300000000,  0.0000000000000000,  0.1754445400000000 ]
  mass: 207.200000
- symbol: Pb # 8
  coordinates: [  0.5574623100000000,  0.0000000000000000,  0.7591201900000000 ]
  mass: 207.200000
- symbol: Pb # 9
  coordinates: [  0.8722032600000000,  0.2333370500000000,  0.4530976700000000 ]
  mass: 207.200000
- symbol: Pb # 10
  coordinates: [  0.6541526000000000,  0.0000000000000000,  0.2162462400000000 ]
  mass: 207.200000
- symbol: Pb # 11
  coordinates: [  0.8458474000000000,  0.5000000000000000,  0.7837537600000000 ]
  mass: 207.200000
- symbol: Pb # 12
  coordinates: [  0.9425376900000000,  0.5000000000000000,  0.2408798100000000 ]
  mass: 207.200000
- symbol: Pb # 13
  coordinates: [  0.7019295800000001,  0.5000000000000000,  0.2817310800000000 ]
  mass: 207.200000
- symbol: Pb # 14
  coordinates: [  0.6277967400000000,  0.2666629500000000,  0.5469023300000000 ]
  mass: 207.200000
- symbol: Pb # 15
  coordinates: [  0.8722032600000000,  0.7666629500000000,  0.4530976700000000 ]
  mass: 207.200000
- symbol: Pb # 16
  coordinates: [  0.5489692700000000,  0.5000000000000000,  0.8245554600000000 ]
  mass: 207.200000
- symbol: Pb # 17
  coordinates: [  0.2980704200000000,  0.5000000000000000,  0.7182689200000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.1277967400000000,  0.2333370500000000,  0.5469023300000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.4510307300000000,  0.5000000000000000,  0.1754445400000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.0574623100000000,  0.5000000000000000,  0.7591201900000000 ]
  mass: 207.200000
- symbol: Pb # 21
  coordinates: [  0.3722032600000000,  0.7333370500000000,  0.4530976700000000 ]
  mass: 207.200000
- symbol: Pb # 22
  coordinates: [  0.1541526000000000,  0.5000000000000000,  0.2162462400000000 ]
  mass: 207.200000
- symbol: Pb # 23
  coordinates: [  0.3458474000000000,  0.0000000000000000,  0.7837537600000000 ]
  mass: 207.200000
- symbol: Pb # 24
  coordinates: [  0.4425376900000000,  0.0000000000000000,  0.2408798100000000 ]
  mass: 207.200000
- symbol: Pb # 25
  coordinates: [  0.2019295800000000,  0.0000000000000000,  0.2817310800000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.1277967400000000,  0.7666629500000000,  0.5469023300000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.3722032600000000,  0.2666629500000000,  0.4530976700000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.0489692700000000,  0.0000000000000000,  0.8245554600000000 ]
  mass: 207.200000
- symbol: Cl # 29
  coordinates: [  0.5000000000000000,  0.7748400800000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.0000000000000000,  0.7251599200000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.0000000000000000,  0.2748400800000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.5000000000000000,  0.2251599200000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: O  # 33
  coordinates: [  0.7420343300000000,  0.2187371300000000,  0.2682366000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6686920500000000,  0.0000000000000000,  0.9929475700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8495579000000000,  0.5000000000000000,  0.3797417900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6046688600000000,  0.2791932600000000,  0.7544958400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6046688600000000,  0.7208067400000000,  0.7544958400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8953311400000000,  0.2208067400000000,  0.2455041600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8313079500000000,  0.5000000000000000,  0.0070524300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8953311400000000,  0.7791932600000000,  0.2455041600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7420343300000000,  0.7812628700000001,  0.2682366000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6784457400000000,  0.5000000000000000,  0.0313270700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7579656700000000,  0.7187371299999999,  0.7317634000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6504421000000000,  0.0000000000000000,  0.6202582100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8215542600000000,  0.0000000000000000,  0.9686729300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7579656700000000,  0.2812628700000000,  0.7317634000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2420343300000000,  0.7187371299999999,  0.2682366000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1686920500000000,  0.5000000000000000,  0.9929475700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3495579000000000,  0.0000000000000000,  0.3797417900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1046688600000000,  0.7791932600000000,  0.7544958400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1046688600000000,  0.2208067400000000,  0.7544958400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3953311400000000,  0.7208067400000000,  0.2455041600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3313079500000000,  0.0000000000000000,  0.0070524300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3953311400000000,  0.2791932600000000,  0.2455041600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2420343300000000,  0.2812628700000000,  0.2682366000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1784457400000000,  0.0000000000000000,  0.0313270700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2579656700000000,  0.2187371300000000,  0.7317634000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1504421000000000,  0.5000000000000000,  0.6202582100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3215542600000000,  0.5000000000000000,  0.9686729300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2579656700000000,  0.7812628700000001,  0.7317634000000000 ]
  mass: 15.999400
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
- 57
- 58
- 59
- 60

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