Materials id 553903 / KNa9In2O8 / Pnma (62)

Phonon band structure

../../_images/mp-553903-band.png

Phonon DOS

../../_images/mp-553903-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553903-tprops.png

POSCAR.yaml

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

lattice:
- [    18.0011013499999990,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.2572782000000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.1145914599999998 ] # c
points:
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  mass: 39.098300
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- symbol: K  # 3
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- symbol: K  # 4
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  mass: 39.098300
- symbol: Na # 5
  coordinates: [  0.6140842399999999,  0.2500000000000000,  0.1523437000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.8028802400000000,  0.7500000000000000,  0.1802646700000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.8859157600000001,  0.7500000000000000,  0.6523437000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6459069200000001,  0.7500000000000000,  0.1745224000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.1140842400000000,  0.2500000000000000,  0.3476563000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.8805152200000000,  0.9949818900000000,  0.8996068300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.3859157600000000,  0.7500000000000000,  0.8476563000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.3028802400000000,  0.7500000000000000,  0.3197353300000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.8540930799999999,  0.2500000000000000,  0.6745224000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.6194847800000000,  0.4949818900000000,  0.3996068300000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.4295647000000000,  0.0370119700000000,  0.0459996900000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1459069200000000,  0.7500000000000000,  0.3254776000000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.8805152200000000,  0.5050181100000000,  0.8996068300000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.1194847800000000,  0.4949818900000000,  0.1003931700000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.7251406300000000,  0.4586930700000000,  0.9514661400000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.3540930800000000,  0.2500000000000000,  0.8254776000000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.2748593700000000,  0.5413069300000000,  0.0485338600000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.0704353000000000,  0.9629880300000000,  0.5459996900000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.2748593700000000,  0.9586930700000000,  0.0485338600000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.5704353000000000,  0.5370119700000000,  0.9540003100000000 ]
  mass: 22.989769
- symbol: Na # 25
  coordinates: [  0.7748593700000000,  0.5413069300000000,  0.4514661400000000 ]
  mass: 22.989769
- symbol: Na # 26
  coordinates: [  0.9295647000000000,  0.0370119700000000,  0.4540003100000000 ]
  mass: 22.989769
- symbol: Na # 27
  coordinates: [  0.4295647000000000,  0.4629880300000000,  0.0459996900000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.6971197600000000,  0.2500000000000000,  0.6802646700000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.5704353000000000,  0.9629880300000000,  0.9540003100000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.7251406300000000,  0.0413069300000000,  0.9514661400000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.3805152200000000,  0.9949818900000000,  0.6003931700000000 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.3805152200000000,  0.5050181100000000,  0.6003931700000000 ]
  mass: 22.989769
- symbol: Na # 33
  coordinates: [  0.9295647000000000,  0.4629880300000000,  0.4540003100000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.0704353000000000,  0.5370119700000000,  0.5459996900000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.1971197600000000,  0.2500000000000000,  0.8197353300000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.2251406300000000,  0.4586930700000000,  0.5485338600000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.6194847800000000,  0.0050181100000000,  0.3996068300000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.2251406300000000,  0.0413069300000000,  0.5485338600000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.1194847800000000,  0.0050181100000000,  0.1003931700000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.7748593700000000,  0.9586930700000000,  0.4514661400000000 ]
  mass: 22.989769
- symbol: In # 41
  coordinates: [  0.2155571800000000,  0.7500000000000000,  0.7842404800000000 ]
  mass: 114.818000
- symbol: In # 42
  coordinates: [  0.7844428200000000,  0.2500000000000000,  0.2157595200000000 ]
  mass: 114.818000
- symbol: In # 43
  coordinates: [  0.4675469300000000,  0.7500000000000000,  0.2576288000000000 ]
  mass: 114.818000
- symbol: In # 44
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  mass: 114.818000
- symbol: In # 45
  coordinates: [  0.0324530700000000,  0.2500000000000000,  0.7576288000000000 ]
  mass: 114.818000
- symbol: In # 46
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  mass: 114.818000
- symbol: In # 47
  coordinates: [  0.2844428200000000,  0.2500000000000000,  0.2842404800000000 ]
  mass: 114.818000
- symbol: In # 48
  coordinates: [  0.5324530700000000,  0.2500000000000000,  0.7423712000000000 ]
  mass: 114.818000
- symbol: O  # 49
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  mass: 15.999400
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- symbol: O  # 51
  coordinates: [  0.7168012400000000,  0.0161110100000000,  0.2164561100000000 ]
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- symbol: O  # 52
  coordinates: [  0.6679495900000000,  0.7500000000000000,  0.5091693000000000 ]
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- symbol: O  # 53
  coordinates: [  0.1679495900000000,  0.7500000000000000,  0.9908307000000000 ]
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- symbol: O  # 54
  coordinates: [  0.9668154600000000,  0.0227174900000000,  0.7005800800000000 ]
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- symbol: O  # 55
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  mass: 15.999400
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

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