mp-6011-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.3128145100000008, 0.0000000000000000, 0.0350111500000000 ] # a
- [ 0.0000000000000000, 6.4403654200000000, 0.0000000000000000 ] # b
- [ -7.8419505799999998, 0.0000000000000000, 15.2252795499999998 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.6366722700000000, 0.4654066400000000, 0.7594573999999999 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.6366722700000000, 0.5345933600000000, 0.2594574000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.3633277300000000, 0.5345933600000000, 0.2405426000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.3633277300000000, 0.4654066400000000, 0.7405426000000001 ]
mass: 6.941000
- symbol: N # 5
coordinates: [ 0.2447058900000000, 0.8163330700000000, 0.1919067800000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.7552941100000000, 0.8163330700000000, 0.3080932200000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.7552941100000000, 0.1836669300000000, 0.8080932199999999 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.2447058900000000, 0.1836669300000000, 0.6919067800000001 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.5706728700000000, 0.4648048400000000, 0.3468242400000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.4293271300000000, 0.4648048400000000, 0.1531757600000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.4293271300000000, 0.5351951600000000, 0.6531757600000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.5706728700000000, 0.5351951600000000, 0.8468242400000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.9818919200000000, 0.5327094800000000, 0.0905197000000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.0181080800000000, 0.5327094800000000, 0.4094803000000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.0181080800000000, 0.4672905200000000, 0.9094803000000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.9818919200000000, 0.4672905200000000, 0.5905197000000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.7075416300000000, 0.2781680200000000, 0.1763060600000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.7075416300000000, 0.7218319800000000, 0.6763060600000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.2924583700000000, 0.7218319800000000, 0.8236939400000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.2924583700000000, 0.2781680200000000, 0.3236939400000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.4253137400000000, 0.0751469000000000, 0.0646877800000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.5746862600000000, 0.0751469000000000, 0.4353122200000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.5746862600000000, 0.9248531000000000, 0.9353122200000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.4253137400000000, 0.9248531000000000, 0.5646877800000000 ]
mass: 14.006700
- symbol: N # 25
coordinates: [ 0.9423924400000000, 0.0122741600000000, 0.5832441300000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.0576075600000000, 0.0122741600000000, 0.9167558700000000 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.0576075600000000, 0.9877258400000000, 0.4167558700000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.9423924400000000, 0.9877258400000000, 0.0832441300000000 ]
mass: 14.006700
- symbol: N # 29
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 30
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 31
coordinates: [ 0.0000000000000000, 0.2445282700000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 32
coordinates: [ 0.0000000000000000, 0.7554717300000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: Mo # 33
coordinates: [ 0.0479272100000000, 0.2274540600000000, 0.6538477800000000 ]
mass: 95.940000
- symbol: Mo # 34
coordinates: [ 0.9520727900000000, 0.2274540600000000, 0.8461522200000000 ]
mass: 95.940000
- symbol: Mo # 35
coordinates: [ 0.9520727900000000, 0.7725459400000000, 0.3461522200000000 ]
mass: 95.940000
- symbol: Mo # 36
coordinates: [ 0.0479272100000000, 0.7725459400000000, 0.1538477800000000 ]
mass: 95.940000
- symbol: Mo # 37
coordinates: [ 0.4817596600000000, 0.3278191900000000, 0.4022543700000000 ]
mass: 95.940000
- symbol: Mo # 38
coordinates: [ 0.5182403400000000, 0.3278191900000000, 0.0977456300000000 ]
mass: 95.940000
- symbol: Mo # 39
coordinates: [ 0.5182403400000000, 0.6721808100000000, 0.5977456300000000 ]
mass: 95.940000
- symbol: Mo # 40
coordinates: [ 0.4817596600000000, 0.6721808100000000, 0.9022543700000000 ]
mass: 95.940000
- symbol: Ba # 41
coordinates: [ 0.6979381600000000, 0.1469718400000000, 0.6208315599999999 ]
mass: 137.327000
- symbol: Ba # 42
coordinates: [ 0.3020618400000000, 0.1469718400000000, 0.8791684400000001 ]
mass: 137.327000
- symbol: Ba # 43
coordinates: [ 0.3020618400000000, 0.8530281600000000, 0.3791684400000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.6979381600000000, 0.8530281600000000, 0.1208315600000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.7403459100000001, 0.7179916000000000, 0.4825271000000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.2596540900000000, 0.7179916000000000, 0.0174729000000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.2596540900000000, 0.2820084000000000, 0.5174729000000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.7403459100000001, 0.2820084000000000, 0.9825271000000000 ]
mass: 137.327000
- symbol: Ba # 49
coordinates: [ 0.8460610100000000, 0.2256422500000000, 0.4254891500000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.1539389900000000, 0.2256422500000000, 0.0745108500000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.1539389900000000, 0.7743577500000000, 0.5745108500000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.8460610100000000, 0.7743577500000000, 0.9254891500000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.5000000000000000, 0.0194703700000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.5000000000000000, 0.9805296300000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.0000000000000000, 0.3117932500000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.0000000000000000, 0.6882067500000000, 0.7500000000000000 ]
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.