Materials id 559348 / BaZr(BO3)2 / R-3c (167)

Phonon band structure

../../_images/mp-559348-band.png

Phonon DOS

../../_images/mp-559348-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559348-tprops.png

POSCAR.yaml

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

lattice:
- [     5.1703929100000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.5851964600000001,     4.4776916099999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    33.8503622400000026 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 137.327000
- symbol: Zr # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 91.224000
- symbol: Zr # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 91.224000
- symbol: Zr # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 91.224000
- symbol: Zr # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 91.224000
- symbol: Zr # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 91.224000
- symbol: Zr # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 91.224000
- symbol: B  # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8691267499999999 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9642065800000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7975399200000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0357934200000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2024600800000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2975399200000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1308732500000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3691267500000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5357934200000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6308732500000001 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4642065800000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7024600800000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.1234807500000000,  0.7565383600000000,  0.0365692000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2997242900000000,  0.0898717000000000,  0.8699025300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5431859200000000,  0.9663909500000000,  0.7967641300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9101283000000000,  0.2098525900000000,  0.8699025300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8765192500000000,  0.2434616400000000,  0.9634308000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4232050300000000,  0.4568140800000000,  0.7967641300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0336090500000000,  0.5767949700000000,  0.7967641300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6330576200000000,  0.8765192500000000,  0.0365692000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3669423800000000,  0.1234807500000000,  0.9634308000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7565383600000000,  0.6330576200000000,  0.9634308000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2434616400000000,  0.3669423800000000,  0.0365692000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7901474100000000,  0.7002757100000000,  0.8699025300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7901474100000000,  0.0898717000000000,  0.3699025300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9663909500000000,  0.4232050300000000,  0.2032358700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2098525900000000,  0.2997242900000000,  0.1300974700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5767949700000000,  0.5431859200000000,  0.2032358700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5431859200000000,  0.5767949700000000,  0.2967641300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0898717000000000,  0.7901474100000000,  0.1300974700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7002757100000000,  0.9101283000000000,  0.1300974700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2997242900000000,  0.2098525900000000,  0.3699025300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0336090500000000,  0.4568140800000000,  0.2967641300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4232050300000000,  0.9663909500000000,  0.2967641300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9101283000000000,  0.7002757100000000,  0.3699025300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4568140800000000,  0.0336090500000000,  0.2032358700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4568140800000000,  0.4232050300000000,  0.7032358700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6330576200000000,  0.7565383600000000,  0.5365692000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8765192500000000,  0.6330576200000000,  0.4634308000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2434616400000000,  0.8765192500000000,  0.5365692000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2098525900000000,  0.9101283000000000,  0.6300974700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7565383600000000,  0.1234807500000000,  0.4634308000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3669423800000000,  0.2434616400000000,  0.4634308000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9663909500000000,  0.5431859200000000,  0.7032358700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7002757100000000,  0.7901474100000000,  0.6300974700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0898717000000000,  0.2997242900000000,  0.6300974700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5767949700000000,  0.0336090500000000,  0.7032358700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1234807500000000,  0.3669423800000000,  0.5365692000000000 ]
  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

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