mp-8961-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.2540305899999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.1270153000000001, 8.8802509900000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.9564997900000005 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1493113400000000, 0.1688821600000000, 0.4020507300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0195708400000000, 0.8506886600000000, 0.4020507300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8311178400000000, 0.9804291600000000, 0.4020507300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5173553300000000, 0.3529041700000000, 0.4312826000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8355488300000000, 0.4826446700000000, 0.4312826000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6470958300000000, 0.1644511700000000, 0.4312826000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8506886600000000, 0.8311178400000000, 0.5979492700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9804291600000000, 0.1493113400000000, 0.5979492700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1688821600000000, 0.0195708400000000, 0.5979492700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4826446700000000, 0.6470958300000000, 0.5687174000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3529041700000000, 0.8355488300000000, 0.5687174000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1644511700000000, 0.5173553300000000, 0.5687174000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8159780000000000, 0.5022155000000000, 0.7353840699999999 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6862374999999999, 0.1840220000000000, 0.7353840699999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4977845000000000, 0.3137625000000000, 0.7353840699999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1840220000000000, 0.6862374999999999, 0.7646159300000001 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5022155000000000, 0.8159780000000000, 0.7646159300000001 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3137625000000000, 0.4977845000000000, 0.7646159300000001 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5173553300000000, 0.1644511700000000, 0.9312826000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6470958300000000, 0.4826446700000000, 0.9312826000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8355488300000000, 0.3529041700000000, 0.9312826000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1493113400000000, 0.9804291600000000, 0.9020507300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0195708400000000, 0.1688821600000000, 0.9020507300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8311178400000000, 0.8506886600000000, 0.9020507300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4826446700000000, 0.8355488300000000, 0.0687174000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3529041700000000, 0.5173553300000000, 0.0687174000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1644511700000000, 0.6470958300000000, 0.0687174000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8506886600000000, 0.0195708400000000, 0.0979492700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1688821600000000, 0.1493113400000000, 0.0979492700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9804291600000000, 0.8311178400000000, 0.0979492700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1840220000000000, 0.4977845000000000, 0.2646159300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3137625000000000, 0.8159780000000000, 0.2646159300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5022155000000000, 0.6862374999999999, 0.2646159300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8159780000000000, 0.3137625000000000, 0.2353840700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6862374999999999, 0.5022155000000000, 0.2353840700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4977845000000000, 0.1840220000000000, 0.2353840700000000 ]
mass: 15.999400
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 22.989769
- symbol: Ba # 43
coordinates: [ 0.3145528100000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.0187805200000000, 0.6854471900000000, 0.5833333300000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.3333333300000000, 0.0187805200000000, 0.4166666700000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.6854471900000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.9812194800000000, 0.3145528100000000, 0.4166666700000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.6666666700000000, 0.9812194800000000, 0.5833333300000000 ]
mass: 137.327000
- symbol: Ba # 49
coordinates: [ 0.9812194800000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.6854471900000000, 0.0187805200000000, 0.9166666700000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.0000000000000000, 0.3521138600000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.3521138600000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.6478861400000000, 0.6478861400000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.3333333300000000, 0.3145528100000000, 0.9166666700000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.6478861400000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.3521138600000000, 0.3521138600000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 57
coordinates: [ 0.6666666700000000, 0.6854471900000000, 0.0833333300000000 ]
mass: 137.327000
- symbol: Ba # 58
coordinates: [ 0.0187805200000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 137.327000
- symbol: Ba # 59
coordinates: [ 0.3145528100000000, 0.9812194800000000, 0.0833333300000000 ]
mass: 137.327000
- symbol: Ba # 60
coordinates: [ 0.0000000000000000, 0.6478861400000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ta # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 180.947880
- symbol: Ta # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 180.947880
- symbol: Ta # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 180.947880
- symbol: Ta # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 180.947880
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
- 61
- 62
- 63
- 64
- 65
- 66
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.