Materials id 558938 / Zn4SiTePbO10 / Pnma (62)

Phonon band structure

../../_images/mp-558938-band.png

Phonon DOS

../../_images/mp-558938-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558938-tprops.png

POSCAR.yaml

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

lattice:
- [     6.5360885900000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.5883873000000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.2939752900000006 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.7135187700000000,  0.8637572100000001,  0.2287797500000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.5289808600000000,  0.9341462900000000,  0.8770059300000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.7864812300000000,  0.3637572100000000,  0.7287797499999999 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.2135187700000000,  0.6362427899999999,  0.2712202500000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.4710191400000000,  0.4341462900000000,  0.1229940700000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.9710191400000000,  0.0658537100000000,  0.3770059300000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.0289808600000000,  0.5658537100000000,  0.6229940700000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.9710191400000000,  0.4341462900000000,  0.3770059300000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.0289808600000000,  0.9341462900000000,  0.6229940700000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.7864812300000000,  0.1362427900000000,  0.7287797499999999 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.2135187700000000,  0.8637572100000001,  0.2712202500000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.4710191400000000,  0.0658537100000000,  0.1229940700000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.2864812300000000,  0.1362427900000000,  0.7712202500000001 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.2864812300000000,  0.3637572100000000,  0.7712202500000001 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.5289808600000000,  0.5658537100000000,  0.8770059300000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.7135187700000000,  0.6362427899999999,  0.2287797500000000 ]
  mass: 65.409000
- symbol: Si # 17
  coordinates: [  0.0670877400000000,  0.2500000000000000,  0.5092993900000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.9329122600000000,  0.7500000000000000,  0.4907006100000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.4329122600000000,  0.7500000000000000,  0.0092993900000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.5670877400000000,  0.2500000000000000,  0.9907006100000000 ]
  mass: 28.085500
- symbol: Te # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Pb # 25
  coordinates: [  0.0581843700000000,  0.2500000000000000,  0.0869923800000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.5581843700000000,  0.2500000000000000,  0.4130076200000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.4418156300000000,  0.7500000000000000,  0.5869923800000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.9418156300000000,  0.7500000000000000,  0.9130076200000000 ]
  mass: 207.200000
- symbol: O  # 29
  coordinates: [  0.4724932000000000,  0.5907332199999999,  0.6577871000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0851439500000000,  0.8337373900000000,  0.4825859200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5261286800000000,  0.4143643500000000,  0.6722744000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0261286800000000,  0.0856356500000000,  0.8277256000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0261286800000000,  0.4143643500000000,  0.8277256000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2221847500000000,  0.2500000000000000,  0.6672891700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2059262300000000,  0.0160647000000000,  0.5070579600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0275068000000000,  0.0907332200000000,  0.1577871000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5275068000000001,  0.4092667800000000,  0.3422129000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7940737700000000,  0.5160647000000000,  0.4929420400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7778152500000000,  0.7500000000000000,  0.3327108300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3026723900000000,  0.7500000000000000,  0.8419344200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9724931999999999,  0.9092667800000001,  0.8422129000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9738713200000000,  0.9143643500000000,  0.1722744000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8026723900000000,  0.7500000000000000,  0.6580655800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7221847500000000,  0.2500000000000000,  0.8327108300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4724932000000000,  0.9092667800000001,  0.6577871000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6973276100000000,  0.2500000000000000,  0.1580655800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5261286800000000,  0.0856356500000000,  0.6722744000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9148560500000000,  0.3337373900000000,  0.5174140800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4148560500000000,  0.1662626100000000,  0.9825859200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2940737700000000,  0.9839353000000000,  0.0070579600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5851439500000000,  0.8337373900000000,  0.0174140800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5275068000000001,  0.0907332200000000,  0.3422129000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4738713200000000,  0.5856356500000000,  0.3277256000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4148560500000000,  0.3337373900000000,  0.9825859200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2059262300000000,  0.4839353000000000,  0.5070579600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5851439500000000,  0.6662626100000000,  0.0174140800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2940737700000000,  0.5160647000000000,  0.0070579600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1973276100000000,  0.2500000000000000,  0.3419344200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0275068000000000,  0.4092667800000000,  0.1577871000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4738713200000000,  0.9143643500000000,  0.3277256000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0851439500000000,  0.6662626100000000,  0.4825859200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9724931999999999,  0.5907332199999999,  0.8422129000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9148560500000000,  0.1662626100000000,  0.5174140800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7059262300000000,  0.0160647000000000,  0.9929420400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7940737700000000,  0.9839353000000000,  0.4929420400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2778152500000000,  0.7500000000000000,  0.1672891700000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.9738713200000000,  0.5856356500000000,  0.1722744000000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7059262300000000,  0.4839353000000000,  0.9929420400000000 ]
  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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68

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