Materials id 553897 / Ba2Si3O8 / P2_1 (4)

Phonon band structure

../../_images/mp-553897-band.png

Phonon DOS

../../_images/mp-553897-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553897-tprops.png

POSCAR.yaml

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

lattice:
- [    12.4728914999999994,     0.0000000000000000,    -0.0158091500000000 ] # a
- [     0.0000000000000000,     4.6843862700000001,     0.0000000000000000 ] # b
- [    -0.8675240500000000,     0.0000000000000000,    13.9674658399999991 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.8559426999999999,  0.7051726200000000,  0.0304863000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.4179742700000000,  0.7385729800000000,  0.3899975100000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.4168278000000000,  0.6923038300000000,  0.8895061399999999 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5820257300000000,  0.2385729800000000,  0.6100024900000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.8567919400000000,  0.6929491900000000,  0.5325965700000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.5831722000000000,  0.1923038300000000,  0.1104938600000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.1440573000000000,  0.2051726200000000,  0.9695137000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.1432080600000000,  0.1929491900000000,  0.4674034300000000 ]
  mass: 137.327000
- symbol: Si # 9
  coordinates: [  0.3509906300000000,  0.7607295100000000,  0.1112166900000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.7232126900000000,  0.7678800300000000,  0.7754147600000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.2767873100000000,  0.2678800300000000,  0.2245852400000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.7228462300000000,  0.6692382099999999,  0.2748116200000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.9750591400000000,  0.7649148700000000,  0.8129316599999999 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.6490093700000000,  0.2607295100000000,  0.8887833100000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.9714657600000000,  0.7635123100000000,  0.3126207600000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6499558200000000,  0.1678626800000000,  0.3886166200000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.0285342400000000,  0.2635123100000000,  0.6873792399999999 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.0249408600000000,  0.2649148700000000,  0.1870683400000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.3500441800000000,  0.6678626800000000,  0.6113833800000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.2771537700000000,  0.1692382100000000,  0.7251883800000000 ]
  mass: 28.085500
- symbol: O  # 21
  coordinates: [  0.5278978100000000,  0.1910932900000000,  0.9160009400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2870558600000000,  0.1870936600000000,  0.3351938400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6451319200000000,  0.5978646100000000,  0.8480024700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8422484000000000,  0.7285982200000000,  0.3283876800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3108090500000000,  0.8337212500000000,  0.7089852500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9643352300000000,  0.1843304400000000,  0.0872019000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7356232200000000,  0.1916647900000000,  0.4793671900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2648749400000000,  0.7190684200000000,  0.0216098700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3609519500000000,  0.3368301500000000,  0.6571633099999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5295979900000000,  0.2471220600000000,  0.4157670400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9969884300000000,  0.0993966900000000,  0.2864211400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1577516000000000,  0.2285982200000000,  0.6716123200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9652773200000000,  0.1814343200000000,  0.5886915100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0022745900000000,  0.1000596000000000,  0.7873788000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7351250600000000,  0.2190684200000000,  0.9783901300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6891909500000000,  0.3337212500000000,  0.2910147500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2643767800000000,  0.6916647900000000,  0.5206328099999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4721021900000000,  0.6910932900000000,  0.0839990600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3169521000000000,  0.5997748700000000,  0.2114523800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8452348300000000,  0.7360899300000000,  0.8265193199999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0347226800000000,  0.6814343200000000,  0.4113084900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9977254100000000,  0.6000596000000000,  0.2126212000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1547651700000000,  0.2360899300000000,  0.1734806800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3548680800000000,  0.0978646100000000,  0.1519975300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7132870300000000,  0.7368214900000000,  0.1631926900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0030115700000000,  0.5993966900000000,  0.7135788600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0356647700000000,  0.6843304400000000,  0.9127980999999999 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4704020100000000,  0.7471220600000000,  0.5842329600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7129441399999999,  0.6870936600000001,  0.6648061600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6390480500000000,  0.8368301500000001,  0.3428366900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6830479000000000,  0.0997748700000000,  0.7885476200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2867129700000000,  0.2368214900000000,  0.8368073100000000 ]
  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