mp-17400-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.1418865900000004, 0.0000000000000000, -0.0182270800000000 ] # a
- [ 0.0000000000000000, 11.8105862599999991, 0.0000000000000000 ] # b
- [ -0.2613736300000000, 0.0000000000000000, 13.2212539499999995 ] # c
points:
- symbol: N # 1
coordinates: [ 0.7766571799999999, 0.0897565600000000, 0.9511157300000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.2233428200000000, 0.0897565600000000, 0.5488842700000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.7233428200000001, 0.4102434400000000, 0.0488842700000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.2766571800000000, 0.4102434400000000, 0.4511157300000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.0000000000000000, 0.0059845800000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.5000000000000000, 0.4940154200000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.5000000000000000, 0.0634404100000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.0000000000000000, 0.4365595900000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.8127236600000000, 0.3417946200000000, 0.6286088100000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.3127236600000000, 0.1582053800000000, 0.1286088100000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.6872763400000000, 0.1582053800000000, 0.3713911900000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.1872763400000000, 0.3417946200000000, 0.8713911900000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.2766571800000000, 0.5897565600000000, 0.9511157300000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.7233428200000001, 0.5897565600000000, 0.5488842700000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.2233428200000000, 0.9102434400000000, 0.0488842700000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.7766571799999999, 0.9102434400000000, 0.4511157300000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.5000000000000000, 0.5059845800000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.0000000000000000, 0.9940154200000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.0000000000000000, 0.5634404100000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.5000000000000000, 0.9365595900000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.3127236600000000, 0.8417946200000000, 0.6286088100000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.8127236600000000, 0.6582053800000000, 0.1286088100000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.1872763400000000, 0.6582053800000000, 0.3713911900000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.6872763400000000, 0.8417946200000000, 0.8713911900000000 ]
mass: 14.006700
- symbol: Ba # 25
coordinates: [ 0.7524104500000000, 0.1984984400000000, 0.1417082900000000 ]
mass: 137.327000
- symbol: Ba # 26
coordinates: [ 0.7423386600000000, 0.3864270700000000, 0.4233278700000000 ]
mass: 137.327000
- symbol: Ba # 27
coordinates: [ 0.2423386600000000, 0.1135729300000000, 0.9233278700000001 ]
mass: 137.327000
- symbol: Ba # 28
coordinates: [ 0.7576613400000000, 0.1135729300000000, 0.5766721299999999 ]
mass: 137.327000
- symbol: Ba # 29
coordinates: [ 0.7475895500000000, 0.3015015600000000, 0.8582917100000000 ]
mass: 137.327000
- symbol: Ba # 30
coordinates: [ 0.2524104500000000, 0.3015015600000000, 0.6417082900000000 ]
mass: 137.327000
- symbol: Ba # 31
coordinates: [ 0.2475895500000000, 0.1984984400000000, 0.3582917100000000 ]
mass: 137.327000
- symbol: Ba # 32
coordinates: [ 0.2576613400000000, 0.3864270700000000, 0.0766721300000000 ]
mass: 137.327000
- symbol: Ba # 33
coordinates: [ 0.2524104500000000, 0.6984984400000001, 0.1417082900000000 ]
mass: 137.327000
- symbol: Ba # 34
coordinates: [ 0.2423386600000000, 0.8864270700000000, 0.4233278700000000 ]
mass: 137.327000
- symbol: Ba # 35
coordinates: [ 0.7423386600000000, 0.6135729300000000, 0.9233278700000001 ]
mass: 137.327000
- symbol: Ba # 36
coordinates: [ 0.2576613400000000, 0.6135729300000000, 0.5766721299999999 ]
mass: 137.327000
- symbol: Ba # 37
coordinates: [ 0.2475895500000000, 0.8015015599999999, 0.8582917100000000 ]
mass: 137.327000
- symbol: Ba # 38
coordinates: [ 0.7524104500000000, 0.8015015599999999, 0.6417082900000000 ]
mass: 137.327000
- symbol: Ba # 39
coordinates: [ 0.7475895500000000, 0.6984984400000001, 0.3582917100000000 ]
mass: 137.327000
- symbol: Ba # 40
coordinates: [ 0.7576613400000000, 0.8864270700000000, 0.0766721300000000 ]
mass: 137.327000
- symbol: Ta # 41
coordinates: [ 0.7391012400000000, 0.0030186400000000, 0.3336338700000000 ]
mass: 180.947880
- symbol: Ta # 42
coordinates: [ 0.2608987600000000, 0.0030186400000000, 0.1663661300000000 ]
mass: 180.947880
- symbol: Ta # 43
coordinates: [ 0.7608987600000000, 0.4969813600000000, 0.6663661300000000 ]
mass: 180.947880
- symbol: Ta # 44
coordinates: [ 0.2391012400000000, 0.4969813600000000, 0.8336338700000000 ]
mass: 180.947880
- symbol: Ta # 45
coordinates: [ 0.2391012400000000, 0.5030186400000000, 0.3336338700000000 ]
mass: 180.947880
- symbol: Ta # 46
coordinates: [ 0.7608987600000000, 0.5030186400000000, 0.1663661300000000 ]
mass: 180.947880
- symbol: Ta # 47
coordinates: [ 0.2608987600000000, 0.9969813600000000, 0.6663661300000000 ]
mass: 180.947880
- symbol: Ta # 48
coordinates: [ 0.7391012400000000, 0.9969813600000000, 0.8336338700000000 ]
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
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.