Materials id 542038 / Er3Si3O10F / P2_1/c (14)

Phonon band structure

../../_images/mp-542038-band.png

Phonon DOS

../../_images/mp-542038-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542038-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2626615399999999,     0.0000000000000000,     0.0012560100000000 ] # a
- [     0.0000000000000000,    11.0242925300000003,     0.0000000000000000 ] # b
- [    -5.9498685000000000,     0.0000000000000000,    10.1992376599999997 ] # c
points:
- symbol: Er # 1
  coordinates: [  0.1943935200000000,  0.5982063600000000,  0.4958111600000000 ]
  mass: 167.259000
- symbol: Er # 2
  coordinates: [  0.8056064800000000,  0.0982063600000000,  0.0041888400000000 ]
  mass: 167.259000
- symbol: Er # 3
  coordinates: [  0.8056064800000000,  0.4017936400000000,  0.5041888400000000 ]
  mass: 167.259000
- symbol: Er # 4
  coordinates: [  0.1943935200000000,  0.9017936400000000,  0.9958111600000000 ]
  mass: 167.259000
- symbol: Er # 5
  coordinates: [  0.4019120200000000,  0.7260128700000000,  0.8108208800000000 ]
  mass: 167.259000
- symbol: Er # 6
  coordinates: [  0.5980879800000000,  0.2260128700000000,  0.6891791200000000 ]
  mass: 167.259000
- symbol: Er # 7
  coordinates: [  0.5980879800000000,  0.2739871300000000,  0.1891791200000000 ]
  mass: 167.259000
- symbol: Er # 8
  coordinates: [  0.4019120200000000,  0.7739871300000000,  0.3108208800000000 ]
  mass: 167.259000
- symbol: Er # 9
  coordinates: [  0.2559834900000000,  0.9688676600000000,  0.5186249900000000 ]
  mass: 167.259000
- symbol: Er # 10
  coordinates: [  0.7440165100000000,  0.4688676600000000,  0.9813750100000000 ]
  mass: 167.259000
- symbol: Er # 11
  coordinates: [  0.7440165100000000,  0.0311323400000000,  0.4813750100000000 ]
  mass: 167.259000
- symbol: Er # 12
  coordinates: [  0.2559834900000000,  0.5311323400000000,  0.0186249900000000 ]
  mass: 167.259000
- symbol: F  # 13
  coordinates: [  0.2416453400000000,  0.7865449900000000,  0.4392837000000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.7583546600000000,  0.2865449900000000,  0.0607163000000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.7583546600000000,  0.2134550100000000,  0.5607162999999999 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.2416453400000000,  0.7134550100000000,  0.9392837000000001 ]
  mass: 18.998403
- symbol: Si # 17
  coordinates: [  0.7137380600000000,  0.9122173500000000,  0.7412007200000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.2862619400000000,  0.4122173500000000,  0.7587992800000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.2862619400000000,  0.0877826500000000,  0.2587992800000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.7137380600000000,  0.5877826500000000,  0.2412007200000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.8768662000000000,  0.7572014400000000,  0.1083012800000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.1231338000000000,  0.2572014400000000,  0.3916987200000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.1231338000000000,  0.2427985600000000,  0.8916987199999999 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.8768662000000000,  0.7427985600000000,  0.6083012800000001 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.7127905800000000,  0.9658413900000000,  0.2083391200000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.2872094200000000,  0.4658413900000000,  0.2916608800000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.2872094200000000,  0.0341586100000000,  0.7916608800000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.7127905800000000,  0.5341586100000000,  0.7083391200000000 ]
  mass: 28.085500
- symbol: O  # 29
  coordinates: [  0.3522946300000000,  0.9755926900000000,  0.3642117400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6477053699999999,  0.4755926900000000,  0.1357882600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6477053699999999,  0.0244073100000000,  0.6357882600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3522946300000000,  0.5244073100000000,  0.8642117400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8515134100000000,  0.9486343900000000,  0.8945564800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1484865900000000,  0.4486343900000000,  0.6054435200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1484865900000000,  0.0513656100000000,  0.1054435200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8515134100000000,  0.5513656100000000,  0.3945564800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4811465500000000,  0.8553385000000000,  0.6963930300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5188534500000000,  0.3553385000000000,  0.8036069700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5188534500000000,  0.1446615000000000,  0.3036069700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4811465500000000,  0.6446615000000000,  0.1963930300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8862831000000000,  0.6808641200000000,  0.2320275100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1137169000000000,  0.1808641200000000,  0.2679724900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1137169000000000,  0.3191358800000000,  0.7679724900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8862831000000000,  0.8191358800000000,  0.7320275100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7119953400000000,  0.6794835000000000,  0.9800329100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2880046600000000,  0.1794835000000000,  0.5199670900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2880046600000000,  0.3205165000000000,  0.0199670900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7119953400000000,  0.8205165000000000,  0.4800329100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1063103600000000,  0.7756651700000000,  0.1186664100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8936896400000000,  0.2756651700000000,  0.3813335900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8936896400000000,  0.2243348300000000,  0.8813335900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1063103600000000,  0.7243348300000000,  0.6186664100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8018381200000000,  0.8961350100000000,  0.1193601600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1981618800000000,  0.3961350100000000,  0.3806398400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1981618800000000,  0.1038649900000000,  0.8806398400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8018381200000000,  0.6038649900000000,  0.6193601600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5023493000000000,  0.6036406000000000,  0.6914812400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4976507000000000,  0.1036406000000000,  0.8085187600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4976507000000000,  0.3963594000000000,  0.3085187600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5023493000000000,  0.8963594000000000,  0.1914812400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8990140700000000,  0.9803870800000000,  0.3631821600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1009859300000000,  0.4803870800000000,  0.1368178400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1009859300000000,  0.0196129200000000,  0.6368178400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8990140700000000,  0.5196129200000000,  0.8631821600000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.3468887700000000,  0.5941464800000000,  0.3719931400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.6531112300000000,  0.0941464800000000,  0.1280068600000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6531112300000000,  0.4058535200000000,  0.6280068599999999 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.3468887700000000,  0.9058535200000000,  0.8719931400000001 ]
  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