Materials id 558553 / Sr4Ti5(Si2O11)2 / C2/m (12)

Phonon band structure

../../_images/mp-558553-band.png

Phonon DOS

../../_images/mp-558553-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558553-tprops.png

POSCAR.yaml

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

lattice:
- [    13.9510599499999994,     0.0000000000000000,     0.0124249800000000 ] # a
- [     0.0000000000000000,     5.6245893499999999,     0.0000000000000000 ] # b
- [    -4.8960854800000000,     0.0000000000000000,    10.8194020299999991 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.0468407000000000,  0.0000000000000000,  0.7408966800000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.7353365100000000,  0.5000000000000000,  0.2669065300000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.9531593000000000,  0.0000000000000000,  0.2591033200000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.2646634900000000,  0.5000000000000000,  0.7330934700000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.5468407000000000,  0.5000000000000000,  0.7408966800000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.2353365100000000,  0.0000000000000000,  0.2669065300000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.4531593000000000,  0.5000000000000000,  0.2591033200000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.7646634900000000,  0.0000000000000000,  0.7330934700000000 ]
  mass: 87.620000
- symbol: Ti # 9
  coordinates: [  0.0000000000000000,  0.7575356400000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 10
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 11
  coordinates: [  0.7731444400000000,  0.5000000000000000,  0.0007111000000000 ]
  mass: 47.867000
- symbol: Ti # 12
  coordinates: [  0.0000000000000000,  0.2424643600000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 13
  coordinates: [  0.2268555600000000,  0.5000000000000000,  0.9992889000000000 ]
  mass: 47.867000
- symbol: Ti # 14
  coordinates: [  0.5000000000000000,  0.2575356400000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 15
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 16
  coordinates: [  0.2731444400000000,  0.0000000000000000,  0.0007111000000000 ]
  mass: 47.867000
- symbol: Ti # 17
  coordinates: [  0.5000000000000000,  0.7424643600000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 18
  coordinates: [  0.7268555600000000,  0.0000000000000000,  0.9992889000000000 ]
  mass: 47.867000
- symbol: Si # 19
  coordinates: [  0.9054332000000000,  0.5000000000000000,  0.7297975900000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.8436486500000000,  0.0000000000000000,  0.4542789600000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.1563513500000000,  0.0000000000000000,  0.5457210400000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.0945668000000000,  0.5000000000000000,  0.2702024100000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.4054332000000000,  0.0000000000000000,  0.7297975900000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.3436486500000000,  0.5000000000000000,  0.4542789600000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6563513500000000,  0.5000000000000000,  0.5457210400000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.5945668000000000,  0.0000000000000000,  0.2702024100000000 ]
  mass: 28.085500
- symbol: O  # 27
  coordinates: [  0.0637438300000000,  0.2633381300000000,  0.1815782100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8948300900000000,  0.2407629900000000,  0.4178192300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1051699100000000,  0.2407629900000000,  0.5821807700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7916671700000000,  0.7498606799999999,  0.1187034900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5930622000000000,  0.5000000000000000,  0.9987362100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5950501900000000,  0.0000000000000000,  0.9998840800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8548182300000000,  0.0000000000000000,  0.5926829600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1451817700000000,  0.0000000000000000,  0.4073170400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9362561700000001,  0.2633381300000000,  0.8184217900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0301245200000000,  0.5000000000000000,  0.3567872700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9362561700000001,  0.7366618700000001,  0.8184217900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7221589600000000,  0.0000000000000000,  0.3450257300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2083328300000000,  0.2501393200000000,  0.8812965100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4049498100000000,  0.0000000000000000,  0.0001159200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2083328300000000,  0.7498606799999999,  0.8812965100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9698754800000000,  0.5000000000000000,  0.6432127300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4069378000000000,  0.5000000000000000,  0.0012637900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7916671700000000,  0.2501393200000000,  0.1187034900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1051699100000000,  0.7592370100000000,  0.5821807700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2778410400000000,  0.0000000000000000,  0.6549742700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8948300900000000,  0.7592370100000000,  0.4178192300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0637438300000000,  0.7366618700000001,  0.1815782100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5637438299999999,  0.7633381299999999,  0.1815782100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3948300900000000,  0.7407629900000000,  0.4178192300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6051699100000000,  0.7407629900000000,  0.5821807700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2916671700000000,  0.2498606800000000,  0.1187034900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0930622000000000,  0.0000000000000000,  0.9987362100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0950501900000000,  0.5000000000000000,  0.9998840800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3548182300000000,  0.5000000000000000,  0.5926829600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6451817700000000,  0.5000000000000000,  0.4073170400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4362561700000000,  0.7633381299999999,  0.8184217900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5301245200000000,  0.0000000000000000,  0.3567872700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4362561700000000,  0.2366618700000000,  0.8184217900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2221589600000000,  0.5000000000000000,  0.3450257300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7083328300000000,  0.7501393200000001,  0.8812965100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9049498100000000,  0.5000000000000000,  0.0001159200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.7083328300000000,  0.2498606800000000,  0.8812965100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4698754800000000,  0.0000000000000000,  0.6432127300000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9069378000000000,  0.0000000000000000,  0.0012637900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2916671700000000,  0.7501393200000001,  0.1187034900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6051699100000000,  0.2592370100000000,  0.5821807700000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7778410400000000,  0.5000000000000000,  0.6549742700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.3948300900000000,  0.2592370100000000,  0.4178192300000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5637438299999999,  0.2366618700000000,  0.1815782100000000 ]
  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
- 69
- 70

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