Materials id 21949 / K4PbO3 / Pbca (61)

Phonon band structure

../../_images/mp-21949-band.png

Phonon DOS

../../_images/mp-21949-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-21949-tprops.png

POSCAR.yaml

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

lattice:
- [     6.5863125000000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.5774346000000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.7284649799999983 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4587759900000000,  0.8518468200000000,  0.0669564000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9587759900000000,  0.6481531800000000,  0.9330436000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5412240100000000,  0.3518468200000000,  0.4330436000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0412240100000000,  0.1481531800000000,  0.5669564000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5412240100000000,  0.1481531800000000,  0.9330436000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0412240100000000,  0.3518468200000000,  0.0669564000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4587759900000000,  0.6481531800000000,  0.5669564000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9587759900000000,  0.8518468200000000,  0.4330436000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0408255600000000,  0.8932900200000000,  0.6577759300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5408255600000000,  0.6067099800000000,  0.3422240700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9591744400000000,  0.3932900200000000,  0.8422240700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4591744400000000,  0.1067099800000000,  0.1577759300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9591744400000000,  0.1067099800000000,  0.3422240700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4591744400000000,  0.3932900200000000,  0.6577759300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0408255600000000,  0.6067099800000000,  0.1577759300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5408255600000000,  0.8932900200000000,  0.8422240700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3878280400000000,  0.9892763700000000,  0.4006928300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8878280400000000,  0.5107236300000000,  0.5993071700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6121719600000000,  0.4892763700000000,  0.0993071700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1121719600000000,  0.0107236300000000,  0.9006928300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6121719600000000,  0.0107236300000000,  0.5993071700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1121719600000000,  0.4892763700000000,  0.4006928300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3878280400000000,  0.5107236300000000,  0.9006928300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8878280400000000,  0.9892763700000000,  0.0993071700000000 ]
  mass: 15.999400
- symbol: K  # 25
  coordinates: [  0.4454176900000000,  0.8773152300000000,  0.7004791800000000 ]
  mass: 39.098300
- symbol: K  # 26
  coordinates: [  0.9454176900000000,  0.6226847700000000,  0.2995208200000000 ]
  mass: 39.098300
- symbol: K  # 27
  coordinates: [  0.5545823100000000,  0.3773152300000000,  0.7995208200000000 ]
  mass: 39.098300
- symbol: K  # 28
  coordinates: [  0.0545823100000000,  0.1226847700000000,  0.2004791800000000 ]
  mass: 39.098300
- symbol: K  # 29
  coordinates: [  0.5545823100000000,  0.1226847700000000,  0.2995208200000000 ]
  mass: 39.098300
- symbol: K  # 30
  coordinates: [  0.0545823100000000,  0.3773152300000000,  0.7004791800000000 ]
  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.4454176900000000,  0.6226847700000000,  0.2004791800000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.9454176900000000,  0.8773152300000000,  0.7995208200000000 ]
  mass: 39.098300
- symbol: K  # 33
  coordinates: [  0.2675426900000000,  0.6896186000000000,  0.4432506400000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.7675426900000000,  0.8103814000000000,  0.5567493600000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.7324573100000000,  0.1896186000000000,  0.0567493600000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.2324573100000000,  0.3103814000000000,  0.9432506400000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.7324573100000000,  0.3103814000000000,  0.5567493600000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.2324573100000000,  0.1896186000000000,  0.4432506400000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.2675426900000000,  0.8103814000000000,  0.9432506400000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.7675426900000000,  0.6896186000000000,  0.0567493600000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.2471788600000000,  0.5545238900000000,  0.0340706200000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.7471788600000000,  0.9454761100000000,  0.9659293799999999 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.7528211400000000,  0.0545238900000000,  0.4659293800000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.2528211400000000,  0.4454761100000000,  0.5340706200000001 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.7528211400000000,  0.4454761100000000,  0.9659293799999999 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.2528211400000000,  0.0545238900000000,  0.0340706200000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.2471788600000000,  0.9454761100000000,  0.5340706200000001 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.7471788600000000,  0.5545238900000000,  0.4659293800000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.1282239400000000,  0.6697405400000001,  0.6505186300000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.6282239400000000,  0.8302594599999999,  0.3494813700000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.8717760600000000,  0.1697405400000000,  0.8494813700000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.3717760600000000,  0.3302594600000000,  0.1505186300000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.8717760600000000,  0.3302594600000000,  0.3494813700000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.3717760600000000,  0.1697405400000000,  0.6505186300000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.1282239400000000,  0.8302594599999999,  0.1505186300000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.6282239400000000,  0.6697405400000001,  0.8494813700000000 ]
  mass: 39.098300
- symbol: Pb # 57
  coordinates: [  0.1135628700000000,  0.5616085800000000,  0.8446276700000001 ]
  mass: 207.200000
- symbol: Pb # 58
  coordinates: [  0.6135628700000000,  0.9383914200000000,  0.1553723300000000 ]
  mass: 207.200000
- symbol: Pb # 59
  coordinates: [  0.8864371300000000,  0.0616085800000000,  0.6553723299999999 ]
  mass: 207.200000
- symbol: Pb # 60
  coordinates: [  0.3864371300000000,  0.4383914200000000,  0.3446276700000000 ]
  mass: 207.200000
- symbol: Pb # 61
  coordinates: [  0.8864371300000000,  0.4383914200000000,  0.1553723300000000 ]
  mass: 207.200000
- symbol: Pb # 62
  coordinates: [  0.3864371300000000,  0.0616085800000000,  0.8446276700000001 ]
  mass: 207.200000
- symbol: Pb # 63
  coordinates: [  0.1135628700000000,  0.9383914200000000,  0.3446276700000000 ]
  mass: 207.200000
- symbol: Pb # 64
  coordinates: [  0.6135628700000000,  0.5616085800000000,  0.6553723299999999 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

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