Materials id 540689 / Ba2SnS4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-540689-band.png

Phonon DOS

../../_images/mp-540689-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540689-tprops.png

POSCAR.yaml

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

lattice:
- [    17.6673244999999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.3803461400000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.6014576900000002 ] # c
points:
- symbol: Sn # 1
  coordinates: [  0.9755484200000000,  0.7740928800000000,  0.6105024800000000 ]
  mass: 118.710000
- symbol: Sn # 2
  coordinates: [  0.0244515800000000,  0.2259071200000000,  0.1105024800000000 ]
  mass: 118.710000
- symbol: Sn # 3
  coordinates: [  0.4755484200000000,  0.7259071200000000,  0.6105024800000000 ]
  mass: 118.710000
- symbol: Sn # 4
  coordinates: [  0.5244515800000000,  0.2740928800000000,  0.1105024800000000 ]
  mass: 118.710000
- symbol: Sn # 5
  coordinates: [  0.7303289100000000,  0.7110122200000000,  0.2700045800000000 ]
  mass: 118.710000
- symbol: Sn # 6
  coordinates: [  0.2696710900000000,  0.2889877800000000,  0.7700045800000000 ]
  mass: 118.710000
- symbol: Sn # 7
  coordinates: [  0.2303289100000000,  0.7889877800000000,  0.2700045800000000 ]
  mass: 118.710000
- symbol: Sn # 8
  coordinates: [  0.7696710900000000,  0.2110122200000000,  0.7700045800000000 ]
  mass: 118.710000
- symbol: Ba # 9
  coordinates: [  0.6261805100000000,  0.7174244300000000,  0.9989423100000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.3738194900000000,  0.2825755700000000,  0.4989423100000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.1261805100000000,  0.7825755700000000,  0.9989423100000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.8738194900000000,  0.2174244300000000,  0.4989423100000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.8741780900000000,  0.6942932000000001,  0.8803716900000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.1258219100000000,  0.3057068000000000,  0.3803716900000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.3741780900000000,  0.8057067999999999,  0.8803716900000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.6258219100000000,  0.1942932000000000,  0.3803716900000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.6892424000000000,  0.6958780500000000,  0.6153342400000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.3107576000000000,  0.3041219500000000,  0.1153342400000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.1892424000000000,  0.8041219500000000,  0.6153342400000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.8107576000000000,  0.1958780500000000,  0.1153342400000000 ]
  mass: 137.327000
- symbol: Ba # 21
  coordinates: [  0.9429499700000000,  0.7268039800000000,  0.2619888700000000 ]
  mass: 137.327000
- symbol: Ba # 22
  coordinates: [  0.0570500300000000,  0.2731960200000000,  0.7619888700000000 ]
  mass: 137.327000
- symbol: Ba # 23
  coordinates: [  0.4429499700000000,  0.7731960200000000,  0.2619888700000000 ]
  mass: 137.327000
- symbol: Ba # 24
  coordinates: [  0.5570500300000000,  0.2268039800000000,  0.7619888700000000 ]
  mass: 137.327000
- symbol: S  # 25
  coordinates: [  0.7506124600000000,  0.9967424900000000,  0.9085493800000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.2493875400000000,  0.0032575100000000,  0.4085493800000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.2506124600000000,  0.5032575100000000,  0.9085493800000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7493875400000000,  0.4967424900000000,  0.4085493800000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.4926609300000000,  0.9585414500000000,  0.4838688000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.5073390700000000,  0.0414585500000000,  0.9838688000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.9926609300000000,  0.5414585500000000,  0.4838688000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.0073390700000000,  0.4585414500000000,  0.9838688000000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7987743800000000,  0.9790157500000000,  0.3272297500000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2012256200000000,  0.0209842500000000,  0.8272297500000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2987743800000000,  0.5209842500000000,  0.3272297500000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.7012256200000000,  0.4790157500000000,  0.8272297500000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.9617807000000000,  0.9581328300000000,  0.0439500400000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.0382193000000000,  0.0418671700000000,  0.5439500400000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.4617807000000000,  0.5418671700000000,  0.0439500400000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.5382193000000000,  0.4581328300000000,  0.5439500400000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.8503392700000000,  0.8651282300000001,  0.6517719600000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.1496607300000000,  0.1348717700000000,  0.1517719600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.3503392700000000,  0.6348717699999999,  0.6517719600000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.6496607300000000,  0.3651282300000000,  0.1517719600000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6127431100000000,  0.8510694300000000,  0.2311103300000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.3872568900000000,  0.1489305700000000,  0.7311103300000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.1127431100000000,  0.6489305700000000,  0.2311103300000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.8872568900000000,  0.3510694300000000,  0.7311103300000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.5442523500000001,  0.7949913800000000,  0.7701580099999999 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.4557476500000000,  0.2050086200000000,  0.2701580100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.0442523500000000,  0.7050086200000000,  0.7701580099999999 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.9557476499999999,  0.2949913800000000,  0.2701580100000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.8014621900000000,  0.6345134700000000,  0.1120175300000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.1985378100000000,  0.3654865300000000,  0.6120175300000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3014621900000000,  0.8654865300000000,  0.1120175300000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.6985378100000000,  0.1345134700000000,  0.6120175300000000 ]
  mass: 32.065000
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