Materials id 568365 / Li6Br3N / Ibca (73)

Phonon band structure

../../_images/mp-568365-band.png

Phonon DOS

../../_images/mp-568365-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568365-tprops.png

POSCAR.yaml

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

lattice:
- [    11.3001811700000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.4165732599999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    22.3997759199999997 ] # c
points:
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- symbol: Li # 2
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- symbol: Li # 3
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- symbol: Li # 4
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- symbol: Li # 5
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- symbol: Li # 6
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- symbol: Li # 7
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- symbol: Li # 8
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- symbol: Li # 9
  coordinates: [  0.8541848300000000,  0.1778713600000000,  0.6929890900000000 ]
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- symbol: Li # 10
  coordinates: [  0.1080770600000000,  0.1111925800000000,  0.5360228300000000 ]
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- symbol: Li # 11
  coordinates: [  0.1126682800000000,  0.5665413700000000,  0.9456123500000000 ]
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- symbol: Li # 12
  coordinates: [  0.6831577599999999,  0.6442515599999999,  0.8072866500000000 ]
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- symbol: Li # 13
  coordinates: [  0.6346922900000000,  0.8591668300000000,  0.7804072300000000 ]
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- symbol: Li # 14
  coordinates: [  0.3873317200000000,  0.0665413700000000,  0.9456123500000000 ]
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- symbol: Li # 15
  coordinates: [  0.6080770599999999,  0.1111925800000000,  0.9639771700000000 ]
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- symbol: Li # 16
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- symbol: Li # 17
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- symbol: Li # 18
  coordinates: [  0.1458151700000000,  0.6778713600000000,  0.8070109100000000 ]
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- symbol: Li # 19
  coordinates: [  0.6126682800000000,  0.5665413700000000,  0.5543876500000000 ]
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- symbol: Li # 20
  coordinates: [  0.5658718400000000,  0.8920192600000000,  0.9426369100000001 ]
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- symbol: Li # 21
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- symbol: Li # 22
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- symbol: Li # 23
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- symbol: Li # 24
  coordinates: [  0.6346922900000000,  0.1408331700000000,  0.7195927700000000 ]
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- symbol: Li # 25
  coordinates: [  0.6458151700000000,  0.6778713600000000,  0.6929890900000000 ]
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- symbol: Li # 26
  coordinates: [  0.1458151700000000,  0.3221286400000000,  0.6929890900000000 ]
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- symbol: Li # 27
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- symbol: Li # 28
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- symbol: Li # 29
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- symbol: Li # 30
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- symbol: Li # 32
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- symbol: Li # 33
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- symbol: Li # 34
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- symbol: Li # 35
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- symbol: Li # 36
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- symbol: Li # 42
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- symbol: Li # 46
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- symbol: Li # 50
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- symbol: Li # 51
  coordinates: [  0.1080770600000000,  0.3888074200000000,  0.0360228300000000 ]
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- symbol: Li # 52
  coordinates: [  0.4341281600000000,  0.1079807400000000,  0.0573630900000000 ]
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- symbol: Li # 53
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- symbol: Li # 54
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- symbol: Li # 55
  coordinates: [  0.3873317200000000,  0.4334586300000000,  0.4456123500000000 ]
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- symbol: Li # 56
  coordinates: [  0.8873317200000000,  0.4334586300000000,  0.0543876500000000 ]
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- symbol: Li # 57
  coordinates: [  0.3541848300000000,  0.6778713600000000,  0.1929890900000000 ]
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- symbol: Li # 58
  coordinates: [  0.6080770599999999,  0.6111925800000000,  0.0360228300000000 ]
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- symbol: Li # 60
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- symbol: Li # 61
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- symbol: Li # 62
  coordinates: [  0.8873317200000000,  0.5665413700000000,  0.4456123500000000 ]
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- symbol: Li # 65
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- symbol: Li # 72
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- symbol: Li # 73
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- symbol: Li # 74
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- symbol: Li # 83
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- symbol: Li # 84
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poscar_order:
- 1
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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.

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