Materials id 578629 / BaIn2O4 / P2_1/c (14)

Phonon band structure

../../_images/mp-578629-band.png

Phonon DOS

../../_images/mp-578629-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-578629-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4234254800000006,     0.0000000000000000,     0.0016481100000000 ] # a
- [     0.0000000000000000,     5.8519184600000003,     0.0000000000000000 ] # b
- [    -4.9375207600000000,     0.0000000000000000,    13.5947962100000002 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.5790574800000000,  0.7439450200000000,  0.9389821500000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.2555146300000000,  0.7563838500000000,  0.1913560700000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.7444853700000000,  0.2563838500000000,  0.3086439300000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.7444853700000000,  0.2436161500000000,  0.8086439300000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.5790574800000000,  0.7560549800000000,  0.4389821500000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.4209425200000000,  0.2439450200000000,  0.5610178500000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.2555146300000000,  0.7436161500000000,  0.6913560700000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.4209425200000000,  0.2560549800000000,  0.0610178500000000 ]
  mass: 137.327000
- symbol: In # 9
  coordinates: [  0.8786570400000000,  0.7553631800000000,  0.6927882200000000 ]
  mass: 114.818000
- symbol: In # 10
  coordinates: [  0.0555390700000000,  0.2539614300000000,  0.0542969900000000 ]
  mass: 114.818000
- symbol: In # 11
  coordinates: [  0.7732762600000000,  0.2484026500000000,  0.0697780200000000 ]
  mass: 114.818000
- symbol: In # 12
  coordinates: [  0.2267237400000000,  0.7515973500000001,  0.9302219800000000 ]
  mass: 114.818000
- symbol: In # 13
  coordinates: [  0.9444609300000000,  0.7539614300000000,  0.4457030100000000 ]
  mass: 114.818000
- symbol: In # 14
  coordinates: [  0.2267237400000000,  0.7484026499999999,  0.4302219800000000 ]
  mass: 114.818000
- symbol: In # 15
  coordinates: [  0.4175799200000000,  0.2561312800000000,  0.3134898600000000 ]
  mass: 114.818000
- symbol: In # 16
  coordinates: [  0.8786570400000000,  0.7446368200000000,  0.1927882200000000 ]
  mass: 114.818000
- symbol: In # 17
  coordinates: [  0.4175799200000000,  0.2438687200000000,  0.8134898600000000 ]
  mass: 114.818000
- symbol: In # 18
  coordinates: [  0.1213429600000000,  0.2446368200000000,  0.3072117800000000 ]
  mass: 114.818000
- symbol: In # 19
  coordinates: [  0.1213429600000000,  0.2553631800000000,  0.8072117800000000 ]
  mass: 114.818000
- symbol: In # 20
  coordinates: [  0.5824200800000000,  0.7438687200000000,  0.6865101400000000 ]
  mass: 114.818000
- symbol: In # 21
  coordinates: [  0.7732762600000000,  0.2515973500000000,  0.5697780200000000 ]
  mass: 114.818000
- symbol: In # 22
  coordinates: [  0.0555390700000000,  0.2460385700000000,  0.5542969900000000 ]
  mass: 114.818000
- symbol: In # 23
  coordinates: [  0.9444609300000000,  0.7460385700000000,  0.9457030100000000 ]
  mass: 114.818000
- symbol: In # 24
  coordinates: [  0.5824200800000000,  0.7561312800000000,  0.1865101400000000 ]
  mass: 114.818000
- symbol: O  # 25
  coordinates: [  0.5910691600000000,  0.1945003500000000,  0.9461665700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4909758900000000,  0.4806357200000000,  0.2315178700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9191002100000000,  0.5527640100000000,  0.5653846700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7152373900000000,  0.4941314600000000,  0.6540636000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2172172100000000,  0.2984942400000000,  0.6837245300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6879107900000000,  0.5409065600000000,  0.1145099000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6879107900000000,  0.9590934400000000,  0.6145099000000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7827827900000000,  0.7015057600000000,  0.3162754700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3120892100000000,  0.4590934400000000,  0.8854900999999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8668401200000000,  0.4234572000000000,  0.9794032300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9191002100000000,  0.9472359900000000,  0.0653846700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2847626100000000,  0.9941314600000000,  0.8459364000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7827827900000000,  0.7984942400000000,  0.8162754700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3120892100000000,  0.0409065600000000,  0.3854901000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2172172100000000,  0.2015057600000000,  0.1837245300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7152373900000000,  0.0058685400000000,  0.1540636000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0808997900000000,  0.4472359900000000,  0.4346153300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1331598800000000,  0.9234572000000000,  0.5205967700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1331598800000000,  0.5765428000000000,  0.0205967700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4089308400000000,  0.6945003500000000,  0.5538334300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4089308400000000,  0.8054996500000000,  0.0538334300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4909758900000000,  0.0193642800000000,  0.7315178700000000 ]
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- symbol: O  # 47
  coordinates: [  0.0808997900000000,  0.0527640100000000,  0.9346153300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5090241100000000,  0.9806357200000000,  0.2684821300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2847626100000000,  0.5058685400000000,  0.3459364000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5910691600000000,  0.3054996500000000,  0.4461665700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9612808400000000,  0.0976045600000000,  0.6906076000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8668401200000000,  0.0765428000000000,  0.4794032300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5090241100000000,  0.5193642800000000,  0.7684821300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0387191600000000,  0.5976045600000000,  0.8093924000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0387191600000000,  0.9023954400000000,  0.3093924000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9612808400000000,  0.4023954400000000,  0.1906076000000000 ]
  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

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