mp-8985-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.