Materials id 6011 / Ba4LiMo2N7 / bdt

Phonon band structure

../../_images/mp-6011-band.png

Phonon DOS

../../_images/mp-6011-dos.png

Thermal properties at constant volume

../../_images/mp-6011-tprops.png

POSCAR.yaml

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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license