Materials id 8985 / Ba2YC2(O2F)3 / Pbcn (60)

Phonon band structure

../../_images/mp-8985-band.png

Phonon DOS

../../_images/mp-8985-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8985-tprops.png

POSCAR.yaml

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

lattice:
- [     9.4499813800000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.9317842599999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.7543123699999992 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.8056938600000000,  0.5206722700000000,  0.1801552000000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.1943061400000000,  0.5206722700000000,  0.3198448000000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.3056938600000000,  0.9793277300000000,  0.8198448000000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.6943061400000000,  0.9793277300000000,  0.6801552000000000 ]
  mass: 12.010700
- symbol: C  # 5
  coordinates: [  0.1943061400000000,  0.4793277300000000,  0.8198448000000000 ]
  mass: 12.010700
- symbol: C  # 6
  coordinates: [  0.8056938600000000,  0.4793277300000000,  0.6801552000000000 ]
  mass: 12.010700
- symbol: C  # 7
  coordinates: [  0.6943061400000000,  0.0206722700000000,  0.1801552000000000 ]
  mass: 12.010700
- symbol: C  # 8
  coordinates: [  0.3056938600000000,  0.0206722700000000,  0.3198448000000000 ]
  mass: 12.010700
- symbol: O  # 9
  coordinates: [  0.7012908000000000,  0.6213239200000000,  0.1450882100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2987092000000000,  0.6213239200000000,  0.3549117900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2012908000000000,  0.8786760800000000,  0.8549117899999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7987092000000000,  0.8786760800000000,  0.6450882100000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2987092000000000,  0.3786760800000000,  0.8549117899999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7012908000000000,  0.3786760800000000,  0.6450882100000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7987092000000000,  0.1213239200000000,  0.1450882100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2012908000000000,  0.1213239200000000,  0.3549117900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9116083400000000,  0.4795262700000000,  0.1138417700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0883916600000000,  0.4795262700000000,  0.3861582300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4116083400000000,  0.0204737300000000,  0.8861582300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5883916600000000,  0.0204737300000000,  0.6138417700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0883916600000000,  0.5204737300000000,  0.8861582300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9116083400000000,  0.5204737300000000,  0.6138417700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5883916600000000,  0.9795262700000000,  0.1138417700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4116083400000000,  0.9795262700000000,  0.3861582300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3126289500000000,  0.9550451800000000,  0.2160123000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6873710500000000,  0.9550451800000000,  0.2839877000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8126289500000000,  0.5449548200000000,  0.7839877000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1873710500000000,  0.5449548200000000,  0.7160123000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6873710500000000,  0.0449548200000000,  0.7839877000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3126289500000000,  0.0449548200000000,  0.7160123000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1873710500000000,  0.4550451800000000,  0.2160123000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8126289500000000,  0.4550451800000000,  0.2839877000000000 ]
  mass: 15.999400
- symbol: F  # 33
  coordinates: [  0.0000000000000000,  0.9009010900000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.5000000000000000,  0.5990989100000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.0000000000000000,  0.0990989100000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.5000000000000000,  0.4009010900000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.4060061200000000,  0.6502581100000000,  0.0777922900000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.5939938800000000,  0.6502581100000000,  0.4222077100000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.9060061200000000,  0.8497418900000000,  0.9222077100000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.0939938800000000,  0.8497418900000000,  0.5777922900000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.5939938800000000,  0.3497418900000000,  0.9222077100000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.4060061200000000,  0.3497418900000000,  0.5777922900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.0939938800000000,  0.1502581100000000,  0.0777922900000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.9060061200000000,  0.1502581100000000,  0.4222077100000000 ]
  mass: 18.998403
- symbol: Y  # 45
  coordinates: [  0.0000000000000000,  0.2277695200000000,  0.2500000000000000 ]
  mass: 88.905850
- symbol: Y  # 46
  coordinates: [  0.5000000000000000,  0.2722304800000000,  0.7500000000000000 ]
  mass: 88.905850
- symbol: Y  # 47
  coordinates: [  0.0000000000000000,  0.7722304800000001,  0.7500000000000000 ]
  mass: 88.905850
- symbol: Y  # 48
  coordinates: [  0.5000000000000000,  0.7277695199999999,  0.2500000000000000 ]
  mass: 88.905850
- symbol: Ba # 49
  coordinates: [  0.3795962900000000,  0.2614870500000000,  0.0707858800000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.6204037100000001,  0.2614870500000000,  0.4292141200000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.8795962899999999,  0.2385129500000000,  0.9292141200000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.1204037100000000,  0.2385129500000000,  0.5707858800000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.6204037100000001,  0.7385129499999999,  0.9292141200000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.3795962900000000,  0.7385129499999999,  0.5707858800000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.1204037100000000,  0.7614870500000001,  0.0707858800000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.8795962899999999,  0.7614870500000001,  0.4292141200000000 ]
  mass: 137.327000
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