Materials id 6031 / Li16Nb2N8O / bdt

Phonon band structure

../../_images/mp-6031-band.png

Phonon DOS

../../_images/mp-6031-dos.png

Thermal properties at constant volume

../../_images/mp-6031-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9367606100000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.9683803000000002,     5.1413855100000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.2340559300000002 ] # c
points:
- symbol: Li # 1
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  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0838252800000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2555761000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0777572400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.3595198500000000,  0.3661889200000000,  0.3095492500000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0066690700000000,  0.6404801500000000,  0.3095492500000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.6338110800000000,  0.9933309299999999,  0.3095492500000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3071468200000000,  0.9671444100000000,  0.0237840900000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.6599975900000000,  0.6928531800000000,  0.0237840900000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0328555900000000,  0.3400024100000000,  0.0237840900000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6357933099999999,  0.6126335600000000,  0.1914968000000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.2793002200000000,  0.3101735700000000,  0.1418365300000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.6898264300000000,  0.9691266500000000,  0.1418365300000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.0308733500000000,  0.7206997800000000,  0.1418365300000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.3873664400000000,  0.0231597600000000,  0.1914968000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.9768402400000000,  0.3642066900000000,  0.1914968000000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5828413900000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4171586100000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5889094300000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4110905700000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.0261865100000000,  0.6995222500000000,  0.6428825800000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.6733357400000000,  0.9738134899999999,  0.6428825800000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.3004777500000000,  0.3266642600000000,  0.6428825800000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.9738134899999999,  0.3004777500000000,  0.3571174200000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.3266642600000000,  0.0261865100000000,  0.3571174200000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.6995222500000000,  0.6733357400000000,  0.3571174200000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.3024599800000000,  0.9459668900000000,  0.5248301399999999 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.9459668900000000,  0.6435069100000000,  0.4751698600000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.3564930900000000,  0.3024599800000000,  0.4751698600000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.6975400200000000,  0.0540331100000000,  0.4751698600000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.0540331100000000,  0.3564930900000000,  0.5248301399999999 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.6435069100000000,  0.6975400200000000,  0.5248301399999999 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9161747200000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7504919400000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9222427600000001 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7444239000000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.6928531800000000,  0.0328555900000000,  0.9762159100000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.3400024100000000,  0.3071468200000000,  0.9762159100000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.9671444100000000,  0.6599975900000000,  0.9762159100000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.6404801500000000,  0.6338110800000000,  0.6904507500000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.9933309299999999,  0.3595198500000000,  0.6904507500000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.3661889200000000,  0.0066690700000000,  0.6904507500000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.9691266500000000,  0.2793002200000000,  0.8581634700000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.6126335600000000,  0.9768402400000000,  0.8085032000000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.0231597600000000,  0.6357933099999999,  0.8085032000000000 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.3642066900000000,  0.3873664400000000,  0.8085032000000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.7206997800000000,  0.6898264300000000,  0.8581634700000000 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.3101735700000000,  0.0308733500000000,  0.8581634700000000 ]
  mass: 6.941000
- symbol: N  # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3272473100000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0060860300000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.0007876600000000,  0.6867314000000000,  0.2244706600000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.6859437400000000,  0.9992123400000000,  0.2244706600000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.3132686000000000,  0.3140562600000000,  0.2244706600000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.6658790100000000,  0.6466019400000000,  0.1088626700000000 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.9807229200000001,  0.3341209900000000,  0.1088626700000000 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.3533980600000000,  0.0192770800000000,  0.1088626700000000 ]
  mass: 14.006700
- symbol: N  # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6605806400000001 ]
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- symbol: N  # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3394193600000000 ]
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- symbol: N  # 59
  coordinates: [  0.6674543200000000,  0.0200647300000000,  0.5578039900000000 ]
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- symbol: N  # 60
  coordinates: [  0.3526104100000000,  0.3325456800000000,  0.5578039900000000 ]
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- symbol: N  # 61
  coordinates: [  0.9799352700000000,  0.6473895900000000,  0.5578039900000000 ]
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- symbol: N  # 62
  coordinates: [  0.3325456800000000,  0.9799352700000000,  0.4421960100000000 ]
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  coordinates: [  0.6473895900000000,  0.6674543200000000,  0.4421960100000000 ]
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  coordinates: [  0.0200647300000000,  0.3526104100000000,  0.4421960100000000 ]
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  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9939139700000000 ]
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  coordinates: [  0.6867314000000000,  0.6859437400000000,  0.7755293400000000 ]
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- symbol: O  # 73
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
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- symbol: O  # 75
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: Nb # 76
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2494636600000000 ]
  mass: 92.906380
- symbol: Nb # 77
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- symbol: Nb # 81
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  mass: 92.906380
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81

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