mp-14743-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.3441024899999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.1530256300000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.8802799100000005 ] # c
points:
- symbol: N # 1
coordinates: [ 0.7873821500000000, 0.8221877800000000, 0.2283952400000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.2873821500000000, 0.6778122200000000, 0.7716047600000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.7126178500000000, 0.1778122200000000, 0.7283952400000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.2126178500000000, 0.3221877800000000, 0.2716047600000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.2126178500000000, 0.1778122200000000, 0.7716047600000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.7126178500000000, 0.3221877800000000, 0.2283952400000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.2873821500000000, 0.8221877800000000, 0.2716047600000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.7873821500000000, 0.6778122200000000, 0.7283952400000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.8107978500000000, 0.5346373200000000, 0.4949947200000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.3107978500000000, 0.9653626800000000, 0.5050052800000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.6892021500000000, 0.4653626800000000, 0.9949947200000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.1892021500000000, 0.0346373200000000, 0.0050052800000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.1892021500000000, 0.4653626800000000, 0.5050052800000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.6892021500000000, 0.0346373200000000, 0.4949947200000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.3107978500000000, 0.5346373200000000, 0.0050052800000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.6196451200000000, 0.7816968300000000, 0.9944457100000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.5691489000000000, 0.9852128800000000, 0.1530370100000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.0691489000000000, 0.5147871200000000, 0.8469629900000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.9308511000000000, 0.0147871200000000, 0.6530370100000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.4308511000000000, 0.4852128800000000, 0.3469629900000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.4308511000000000, 0.0147871200000000, 0.8469629900000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.9308511000000000, 0.4852128800000000, 0.1530370100000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.0691489000000000, 0.9852128800000000, 0.3469629900000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.5691489000000000, 0.5147871200000000, 0.6530370100000000 ]
mass: 14.006700
- symbol: N # 25
coordinates: [ 0.6196451200000000, 0.7183031700000000, 0.4944457100000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.1196451200000000, 0.7816968300000000, 0.5055542900000000 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.8803548800000000, 0.2816968300000000, 0.9944457100000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.3803548800000000, 0.2183031700000000, 0.0055542900000000 ]
mass: 14.006700
- symbol: N # 29
coordinates: [ 0.3803548800000000, 0.2816968300000000, 0.5055542900000000 ]
mass: 14.006700
- symbol: N # 30
coordinates: [ 0.8803548800000000, 0.2183031700000000, 0.4944457100000000 ]
mass: 14.006700
- symbol: N # 31
coordinates: [ 0.1196451200000000, 0.7183031700000000, 0.0055542900000000 ]
mass: 14.006700
- symbol: N # 32
coordinates: [ 0.8107978500000000, 0.9653626800000000, 0.9949947200000000 ]
mass: 14.006700
- symbol: Ba # 33
coordinates: [ 0.8724207600000000, 0.6443720100000000, 0.9716485500000001 ]
mass: 137.327000
- symbol: Ba # 34
coordinates: [ 0.3724207600000000, 0.8556279900000000, 0.0283514500000000 ]
mass: 137.327000
- symbol: Ba # 35
coordinates: [ 0.6275792400000000, 0.3556279900000000, 0.4716485500000000 ]
mass: 137.327000
- symbol: Ba # 36
coordinates: [ 0.1275792400000000, 0.1443720100000000, 0.5283514499999999 ]
mass: 137.327000
- symbol: Ba # 37
coordinates: [ 0.1275792400000000, 0.3556279900000000, 0.0283514500000000 ]
mass: 137.327000
- symbol: Ba # 38
coordinates: [ 0.6275792400000000, 0.1443720100000000, 0.9716485500000001 ]
mass: 137.327000
- symbol: Ba # 39
coordinates: [ 0.3724207600000000, 0.6443720100000000, 0.5283514499999999 ]
mass: 137.327000
- symbol: Ba # 40
coordinates: [ 0.8724207600000000, 0.8556279900000000, 0.4716485500000000 ]
mass: 137.327000
- symbol: Ba # 41
coordinates: [ 0.6975568900000000, 0.6175503100000000, 0.2796908900000000 ]
mass: 137.327000
- symbol: Ba # 42
coordinates: [ 0.1975568900000000, 0.8824496900000000, 0.7203091100000000 ]
mass: 137.327000
- symbol: Ba # 43
coordinates: [ 0.8024431100000000, 0.3824496900000000, 0.7796908900000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.3024431100000000, 0.1175503100000000, 0.2203091100000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.3024431100000000, 0.3824496900000000, 0.7203091100000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.8024431100000000, 0.1175503100000000, 0.2796908900000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.1975568900000000, 0.6175503100000000, 0.2203091100000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.6975568900000000, 0.8824496900000000, 0.7796908900000000 ]
mass: 137.327000
- symbol: Ba # 49
coordinates: [ 0.5304073700000000, 0.6056156200000000, 0.8743005500000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.0304073700000000, 0.6056156200000000, 0.6256994500000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.9695926300000000, 0.1056156200000000, 0.8743005500000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.4695926300000000, 0.3943843800000000, 0.1256994500000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.4695926300000000, 0.1056156200000000, 0.6256994500000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.9695926300000000, 0.3943843800000000, 0.3743005500000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.0304073700000000, 0.8943843800000000, 0.1256994500000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.5304073700000000, 0.8943843800000000, 0.3743005500000000 ]
mass: 137.327000
- symbol: W # 57
coordinates: [ 0.6963983900000000, 0.6132718900000000, 0.5964180000000000 ]
mass: 183.840000
- symbol: W # 58
coordinates: [ 0.1963983900000000, 0.8867281100000000, 0.4035820000000000 ]
mass: 183.840000
- symbol: W # 59
coordinates: [ 0.8036016100000000, 0.3867281100000000, 0.0964180000000000 ]
mass: 183.840000
- symbol: W # 60
coordinates: [ 0.3036016100000000, 0.1132718900000000, 0.9035820000000000 ]
mass: 183.840000
- symbol: W # 61
coordinates: [ 0.3036016100000000, 0.3867281100000000, 0.4035820000000000 ]
mass: 183.840000
- symbol: W # 62
coordinates: [ 0.8036016100000000, 0.1132718900000000, 0.5964180000000000 ]
mass: 183.840000
- symbol: W # 63
coordinates: [ 0.1963983900000000, 0.6132718900000000, 0.9035820000000000 ]
mass: 183.840000
- symbol: W # 64
coordinates: [ 0.6963983900000000, 0.8867281100000000, 0.0964180000000000 ]
mass: 183.840000
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
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.