Materials id 3151 / Li3TaO4 / bdt

Phonon band structure

../../_images/mp-3151-band.png

Phonon DOS

../../_images/mp-3151-dos.png

Thermal properties at constant volume

../../_images/mp-3151-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     8.4577647200000001,     0.0000000000000000,    -0.0097163100000000 ] # a
- [     0.0000000000000000,     8.4707243900000009,     0.0000000000000000 ] # b
- [    -4.2031936800000000,     0.0000000000000000,     8.2608639400000001 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.1819599000000000,  0.8761955500000000,  0.8649161000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.8180401000000000,  0.1238044500000000,  0.1350839000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.1819599000000000,  0.1238044500000000,  0.3649161000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.8180401000000000,  0.8761955500000000,  0.6350839000000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.3137015500000000,  0.8814241500000000,  0.6151672000000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.6862984500000000,  0.8814241500000000,  0.8848328000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.6862984500000000,  0.1185758500000000,  0.3848328000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3137015500000000,  0.1185758500000000,  0.1151672000000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.5421944800000000,  0.8966753700000000,  0.1251165700000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.4578055200000000,  0.8966753700000000,  0.3748834300000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.4578055200000000,  0.1033246300000000,  0.8748834300000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.5421944800000000,  0.1033246300000000,  0.6251165700000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.6819599000000000,  0.3761955500000000,  0.8649161000000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3180401000000000,  0.6238044500000000,  0.1350839000000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.6819599000000000,  0.6238044500000000,  0.3649161000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.3180401000000000,  0.3761955500000000,  0.6350839000000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.8137015500000000,  0.3814241500000000,  0.6151672000000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.1862984500000000,  0.3814241500000000,  0.8848328000000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.1862984500000000,  0.6185758500000000,  0.3848328000000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.8137015500000000,  0.6185758500000000,  0.1151672000000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.0421944800000000,  0.3966753700000000,  0.1251165700000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.9578055200000000,  0.3966753700000000,  0.3748834300000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.9578055200000000,  0.6033246300000000,  0.8748834300000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.0421944800000000,  0.6033246300000000,  0.6251165700000000 ]
  mass: 6.941000
- symbol: O  # 25
  coordinates: [  0.4416102400000000,  0.3899222000000000,  0.8866584000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4416102400000000,  0.6100778000000000,  0.3866584000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5583897600000000,  0.3899222000000000,  0.6133416000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5583897600000000,  0.6100778000000000,  0.1133416000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1665331200000000,  0.8764377900000000,  0.3632949100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8334668800000000,  0.8764377900000000,  0.1367050900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8334668800000000,  0.1235622100000000,  0.6367050900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1665331200000000,  0.1235622100000000,  0.8632949100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4394220000000000,  0.8637873000000000,  0.8814145000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5605780000000000,  0.8637873000000000,  0.6185855000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5605780000000000,  0.1362127000000000,  0.1185855000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4394220000000000,  0.1362127000000000,  0.3814145000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6949202799999999,  0.8747898100000000,  0.3684698000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3050797200000000,  0.8747898100000000,  0.1315302000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3050797200000000,  0.1252101900000000,  0.6315302000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6949202799999999,  0.1252101900000000,  0.8684698000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9416102400000000,  0.8899222000000000,  0.8866584000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9416102400000000,  0.1100778000000000,  0.3866584000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0583897600000000,  0.8899222000000000,  0.6133416000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0583897600000000,  0.1100778000000000,  0.1133416000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6665331200000000,  0.3764377900000000,  0.3632949100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3334668800000000,  0.3764377900000000,  0.1367050900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3334668800000000,  0.6235622100000000,  0.6367050900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6665331200000000,  0.6235622100000000,  0.8632949100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9394220000000000,  0.3637873000000000,  0.8814145000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0605780000000000,  0.3637873000000000,  0.6185855000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0605780000000000,  0.6362127000000000,  0.1185855000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9394220000000000,  0.6362127000000000,  0.3814145000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1949202800000000,  0.3747898100000000,  0.3684698000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8050797200000001,  0.3747898100000000,  0.1315302000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8050797200000001,  0.6252101900000000,  0.6315302000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1949202800000000,  0.6252101900000000,  0.8684698000000000 ]
  mass: 15.999400
- symbol: Ta # 57
  coordinates: [  0.5790095000000000,  0.6411544800000000,  0.6247895600000000 ]
  mass: 180.947880
- symbol: Ta # 58
  coordinates: [  0.4209905000000000,  0.6411544800000000,  0.8752104400000000 ]
  mass: 180.947880
- symbol: Ta # 59
  coordinates: [  0.4209905000000000,  0.3588455200000000,  0.3752104400000000 ]
  mass: 180.947880
- symbol: Ta # 60
  coordinates: [  0.5790095000000000,  0.3588455200000000,  0.1247895600000000 ]
  mass: 180.947880
- symbol: Ta # 61
  coordinates: [  0.0790095000000000,  0.1411544800000000,  0.6247895600000000 ]
  mass: 180.947880
- symbol: Ta # 62
  coordinates: [  0.9209905000000000,  0.1411544800000000,  0.8752104400000000 ]
  mass: 180.947880
- symbol: Ta # 63
  coordinates: [  0.9209905000000000,  0.8588455200000000,  0.3752104400000000 ]
  mass: 180.947880
- symbol: Ta # 64
  coordinates: [  0.0790095000000000,  0.8588455200000000,  0.1247895600000000 ]
  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

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