Materials id 5418 / Li6Zr2O7 / bdt

Phonon band structure

../../_images/mp-5418-band.png

Phonon DOS

../../_images/mp-5418-dos.png

Thermal properties at constant volume

../../_images/mp-5418-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3893441000000006,     0.0000000000000000,     0.0077264100000000 ] # a
- [     0.0000000000000000,     5.9636860100000000,     0.0000000000000000 ] # b
- [    -1.8134317799999999,     0.0000000000000000,     9.9886572900000008 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0610201700000000,  0.6440289900000000,  0.5869132100000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.4389798300000000,  0.1440289900000000,  0.9130867900000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.4389798300000000,  0.8559710100000000,  0.4130867900000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.4330754700000000,  0.6001609200000000,  0.8972067800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.2936573500000000,  0.1289405100000000,  0.1057719200000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.2063426500000000,  0.6289405100000000,  0.3942280800000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.2063426500000000,  0.3710594900000000,  0.8942280800000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.2936573500000000,  0.8710594900000000,  0.6057719200000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.4330754700000000,  0.3998390800000000,  0.3972067800000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0669245300000000,  0.8998390800000000,  0.1027932200000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.0669245300000000,  0.1001609200000000,  0.6027932200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.0610201700000000,  0.3559710100000000,  0.0869132100000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.5610201700000000,  0.1440289900000000,  0.5869132100000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.9389798300000000,  0.6440289900000000,  0.9130867900000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.9389798300000000,  0.3559710100000000,  0.4130867900000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.9330754700000000,  0.1001609200000000,  0.8972067800000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.7936573500000000,  0.6289405100000000,  0.1057719200000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.7063426500000000,  0.1289405100000000,  0.3942280800000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.7063426500000000,  0.8710594900000000,  0.8942280800000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.7936573500000000,  0.3710594900000000,  0.6057719200000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.9330754700000000,  0.8998390800000000,  0.3972067800000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.5669245300000000,  0.3998390800000000,  0.1027932200000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.5669245300000000,  0.6001609200000000,  0.6027932200000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.5610201700000000,  0.8559710100000000,  0.0869132100000000 ]
  mass: 6.941000
- symbol: O  # 25
  coordinates: [  0.2526917900000000,  0.3854941600000000,  0.2559870300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2473082100000000,  0.8854941600000000,  0.2440129700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2473082100000000,  0.1145058400000000,  0.7440129700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2526917900000000,  0.6145058400000000,  0.7559870300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0000000000000000,  0.1542464200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0000000000000000,  0.8457535800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1323815100000000,  0.3684729200000000,  0.5020787500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3676184900000000,  0.8684729200000000,  0.9979212500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3676184900000000,  0.1315270800000000,  0.4979212500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1323815100000000,  0.6315270800000000,  0.0020787500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3786056300000000,  0.3765399200000000,  0.0208506400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1213943700000000,  0.8765399200000000,  0.4791493600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1213943700000000,  0.1234600800000000,  0.9791493600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3786056300000000,  0.6234600800000000,  0.5208506400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7526917900000000,  0.8854941600000000,  0.2559870300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7473082100000000,  0.3854941600000000,  0.2440129700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7473082100000000,  0.6145058400000000,  0.7440129700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7526917900000000,  0.1145058400000000,  0.7559870300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5000000000000000,  0.6542464200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5000000000000000,  0.3457535800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6323815100000000,  0.8684729200000000,  0.5020787500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8676184900000000,  0.3684729200000000,  0.9979212500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8676184900000000,  0.6315270800000000,  0.4979212500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6323815100000000,  0.1315270800000000,  0.0020787500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8786056300000000,  0.8765399200000000,  0.0208506400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6213943700000000,  0.3765399200000000,  0.4791493600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6213943700000000,  0.6234600800000000,  0.9791493600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8786056300000000,  0.1234600800000000,  0.5208506400000000 ]
  mass: 15.999400
- symbol: Zr # 53
  coordinates: [  0.1835882200000000,  0.8796737100000001,  0.8654873400000000 ]
  mass: 91.224000
- symbol: Zr # 54
  coordinates: [  0.3164117800000000,  0.3796737100000000,  0.6345126600000000 ]
  mass: 91.224000
- symbol: Zr # 55
  coordinates: [  0.3164117800000000,  0.6203262899999999,  0.1345126600000000 ]
  mass: 91.224000
- symbol: Zr # 56
  coordinates: [  0.1835882200000000,  0.1203262900000000,  0.3654873400000000 ]
  mass: 91.224000
- symbol: Zr # 57
  coordinates: [  0.6835882200000000,  0.3796737100000000,  0.8654873400000000 ]
  mass: 91.224000
- symbol: Zr # 58
  coordinates: [  0.8164117800000000,  0.8796737100000001,  0.6345126600000000 ]
  mass: 91.224000
- symbol: Zr # 59
  coordinates: [  0.8164117800000000,  0.1203262900000000,  0.1345126600000000 ]
  mass: 91.224000
- symbol: Zr # 60
  coordinates: [  0.6835882200000000,  0.6203262899999999,  0.3654873400000000 ]
  mass: 91.224000
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

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.

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