Materials id 22694 / LiPPbO4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-22694-band.png

Phonon DOS

../../_images/mp-22694-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-22694-tprops.png

POSCAR.yaml

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

lattice:
- [     7.9084540099999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.6263725800000017,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     4.9478324300000001 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.3246421100000000,  0.3495485100000000,  0.7005730300000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6753578900000000,  0.6504514900000000,  0.2005730300000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.1753578900000000,  0.8495485100000000,  0.2005730300000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.8246421100000000,  0.1504514900000000,  0.7005730300000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.4880321900000000,  0.9428328700000000,  0.1982792100000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5119678100000000,  0.0571671300000000,  0.6982792100000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.0119678100000000,  0.4428328700000000,  0.6982792100000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.9880321900000000,  0.5571671300000000,  0.1982792100000000 ]
  mass: 6.941000
- symbol: O  # 9
  coordinates: [  0.2476189900000000,  0.3510168200000000,  0.0828784300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7523810100000000,  0.6489831800000000,  0.5828784299999999 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2523810100000000,  0.8510168200000000,  0.5828784299999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7476189900000000,  0.1489831800000000,  0.0828784300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3978115000000000,  0.4712577000000000,  0.1093180500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6021885000000000,  0.5287423000000000,  0.6093180500000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1021885000000000,  0.9712577000000000,  0.6093180500000001 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8978115000000000,  0.0287423000000000,  0.1093180500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2351412900000000,  0.2585911000000000,  0.5798049700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7648587100000001,  0.7414089000000000,  0.0798049700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2648587100000000,  0.7585911000000000,  0.0798049700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7351412899999999,  0.2414089000000000,  0.5798049700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0563817300000000,  0.1478521800000000,  0.5572118000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9436182700000000,  0.8521478200000000,  0.0572118000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4436182700000000,  0.6478521800000000,  0.0572118000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5563817300000000,  0.3521478200000000,  0.5572118000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2035118700000000,  0.1812500400000000,  0.0009465900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7964881300000000,  0.8187499600000000,  0.5009465900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2964881300000000,  0.6812500400000000,  0.5009465900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7035118700000000,  0.3187499600000000,  0.0009465900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3737964900000000,  0.1364164100000000,  0.5979243000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6262035100000000,  0.8635835900000000,  0.0979243000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1262035100000000,  0.6364164100000000,  0.0979243000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8737964900000000,  0.3635835900000000,  0.5979243000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7212118500000000,  0.0716588800000000,  0.5058330599999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2787881500000000,  0.9283411200000000,  0.0058330600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7787881500000000,  0.5716588800000000,  0.0058330600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2212118500000000,  0.4283411200000000,  0.5058330599999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5831539500000000,  0.0319605500000000,  0.0635511200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4168460500000000,  0.9680394500000000,  0.5635511200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9168460500000000,  0.5319605500000000,  0.5635511200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0831539500000000,  0.4680394500000000,  0.0635511200000000 ]
  mass: 15.999400
- symbol: P  # 41
  coordinates: [  0.2345152500000000,  0.4287478600000000,  0.1947152900000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.7654847500000000,  0.5712521400000000,  0.6947152900000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.2654847500000000,  0.9287478600000000,  0.6947152900000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.7345152500000000,  0.0712521400000000,  0.1947152900000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.7184109600000000,  0.3197340500000000,  0.6888764900000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.2815890400000000,  0.6802659500000000,  0.1888764900000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.7815890400000000,  0.8197340500000000,  0.1888764900000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.2184109600000000,  0.1802659500000000,  0.6888764900000000 ]
  mass: 30.973762
- symbol: Pb # 49
  coordinates: [  0.5234901700000000,  0.2315012300000000,  0.2384273100000000 ]
  mass: 207.200000
- symbol: Pb # 50
  coordinates: [  0.4765098300000000,  0.7684987700000000,  0.7384273099999999 ]
  mass: 207.200000
- symbol: Pb # 51
  coordinates: [  0.9765098300000000,  0.7315012300000000,  0.7384273099999999 ]
  mass: 207.200000
- symbol: Pb # 52
  coordinates: [  0.0234901700000000,  0.2684987700000000,  0.2384273100000000 ]
  mass: 207.200000
- symbol: Pb # 53
  coordinates: [  0.6811193700000000,  0.4468308600000000,  0.2496602900000000 ]
  mass: 207.200000
- symbol: Pb # 54
  coordinates: [  0.3188806300000000,  0.5531691399999999,  0.7496602900000000 ]
  mass: 207.200000
- symbol: Pb # 55
  coordinates: [  0.8188806300000000,  0.9468308600000001,  0.7496602900000000 ]
  mass: 207.200000
- symbol: Pb # 56
  coordinates: [  0.1811193700000000,  0.0531691400000000,  0.2496602900000000 ]
  mass: 207.200000
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