Materials id 556172 / SiPb4(BrO)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-556172-band.png

Phonon DOS

../../_images/mp-556172-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556172-tprops.png

POSCAR.yaml

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

lattice:
- [     8.9740132900000003,     0.0000000000000000,    -0.0234458000000000 ] # a
- [     0.0000000000000000,    16.1121884299999998,     0.0000000000000000 ] # b
- [    -0.3330049800000000,     0.0000000000000000,     8.3371634900000000 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.8689599900000000,  0.8504322300000000,  0.3587252900000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.8689599900000000,  0.6495677700000000,  0.8587252900000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.1310400100000000,  0.3504322300000000,  0.1412747100000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.1310400100000000,  0.1495677700000000,  0.6412747100000000 ]
  mass: 28.085500
- symbol: Pb # 5
  coordinates: [  0.6146230900000000,  0.7417454500000000,  0.0749500300000000 ]
  mass: 207.200000
- symbol: Pb # 6
  coordinates: [  0.3853769100000000,  0.2582545500000000,  0.9250499700000000 ]
  mass: 207.200000
- symbol: Pb # 7
  coordinates: [  0.0620654700000000,  0.7014929200000000,  0.5068719200000000 ]
  mass: 207.200000
- symbol: Pb # 8
  coordinates: [  0.0620654700000000,  0.7985070800000000,  0.0068719200000000 ]
  mass: 207.200000
- symbol: Pb # 9
  coordinates: [  0.9379345300000000,  0.2985070800000000,  0.4931280800000000 ]
  mass: 207.200000
- symbol: Pb # 10
  coordinates: [  0.6146230900000000,  0.7582545500000000,  0.5749500300000000 ]
  mass: 207.200000
- symbol: Pb # 11
  coordinates: [  0.3327882200000000,  0.4849630000000000,  0.3058966500000000 ]
  mass: 207.200000
- symbol: Pb # 12
  coordinates: [  0.1538782300000000,  0.9658015000000000,  0.3558379200000000 ]
  mass: 207.200000
- symbol: Pb # 13
  coordinates: [  0.8461217700000000,  0.4658015000000000,  0.1441620800000000 ]
  mass: 207.200000
- symbol: Pb # 14
  coordinates: [  0.8461217700000000,  0.0341985000000000,  0.6441620800000000 ]
  mass: 207.200000
- symbol: Pb # 15
  coordinates: [  0.6672117800000000,  0.9849630000000000,  0.1941033500000000 ]
  mass: 207.200000
- symbol: Pb # 16
  coordinates: [  0.9379345300000000,  0.2014929200000000,  0.9931280800000000 ]
  mass: 207.200000
- symbol: Pb # 17
  coordinates: [  0.1538782300000000,  0.5341985000000000,  0.8558379200000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.3853769100000000,  0.2417454500000000,  0.4250499700000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.3327882200000000,  0.0150370000000000,  0.8058966500000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.6672117800000000,  0.5150370000000000,  0.6941033500000000 ]
  mass: 207.200000
- symbol: Br # 21
  coordinates: [  0.2329503300000000,  0.8453045600000000,  0.6341715800000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.6286844200000000,  0.1127238300000000,  0.8867248800000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.6286844200000000,  0.3872761700000000,  0.3867248800000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.7670496700000000,  0.3453045600000000,  0.8658284200000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.6799549200000000,  0.6200902400000000,  0.3408298000000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.3713155800000000,  0.8872761700000000,  0.1132751200000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.3200450800000000,  0.1200902400000000,  0.1591702000000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.7670496700000000,  0.1546954400000000,  0.3658284200000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.3200450800000000,  0.3799097600000000,  0.6591702000000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.6799549200000000,  0.8799097600000000,  0.8408298000000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.3713155800000000,  0.6127238300000000,  0.6132751200000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.2329503300000000,  0.6546954400000000,  0.1341715800000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: O  # 37
  coordinates: [  0.2838729900000000,  0.1591150900000000,  0.7563298200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8562709900000000,  0.7084436100000000,  0.0179974700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2838729900000000,  0.3408849100000000,  0.2563298200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1437290100000000,  0.2915563900000000,  0.9820025300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0259909800000000,  0.8267269800000000,  0.2757675500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0259909800000000,  0.6732730200000000,  0.7757675500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1216614500000000,  0.0487405300000000,  0.6026338700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8783385500000001,  0.5487405300000000,  0.8973661300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1437290100000000,  0.2084436100000000,  0.4820025300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8562709900000000,  0.7915563900000000,  0.5179974700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1216614500000000,  0.4512594700000000,  0.1026338700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9740090200000000,  0.3267269800000000,  0.2242324500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7161270100000000,  0.8408849100000000,  0.2436701800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9740090200000000,  0.1732730200000000,  0.7242324500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8783385500000001,  0.9512594700000000,  0.3973661300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7161270100000000,  0.6591150900000000,  0.7436701800000000 ]
  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

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