Materials id 23942 / KPHNO2 / R-3 (148)

Phonon band structure

../../_images/mp-23942-band.png

Phonon DOS

../../_images/mp-23942-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23942-tprops.png

POSCAR.yaml

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

lattice:
- [    12.7285465599999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.3642732600000000,    11.0232446700000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.0963747799999997 ] # c
points:
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- symbol: N  # 27
  coordinates: [  0.3550250200000000,  0.7994424100000000,  0.0079366100000000 ]
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- symbol: N  # 28
  coordinates: [  0.4661090700000000,  0.7777507000000000,  0.3253967200000000 ]
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  coordinates: [  0.3116416500000000,  0.5338909300000000,  0.3253967200000000 ]
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- symbol: N  # 31
  coordinates: [  0.8672242600000000,  0.8889159700000000,  0.3412699500000000 ]
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- symbol: N  # 32
  coordinates: [  0.1110840300000000,  0.9783083100000000,  0.3412699500000000 ]
  mass: 14.006700
- symbol: N  # 33
  coordinates: [  0.0216916900000000,  0.1327757400000000,  0.3412699500000000 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.1327757400000000,  0.1110840300000000,  0.6587300500000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.8889159700000000,  0.0216916900000000,  0.6587300500000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.9783083100000000,  0.8672242600000000,  0.6587300500000000 ]
  mass: 14.006700
- symbol: O  # 37
  coordinates: [  0.8687721600000000,  0.2928596800000000,  0.9274210000000001 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4240875000000000,  0.1312278400000000,  0.9274210000000001 ]
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- symbol: O  # 39
  coordinates: [  0.7071403200000000,  0.5759125000000000,  0.9274210000000001 ]
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- symbol: O  # 40
  coordinates: [  0.4645611700000000,  0.3738069900000000,  0.7392456700000000 ]
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- symbol: O  # 41
  coordinates: [  0.9092458300000000,  0.5354388300000000,  0.7392456700000000 ]
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- symbol: O  # 42
  coordinates: [  0.6261930100000000,  0.0907541700000000,  0.7392456700000000 ]
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- symbol: O  # 43
  coordinates: [  0.4907464500000000,  0.1872302700000000,  0.1724380100000000 ]
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- symbol: O  # 48
  coordinates: [  0.5205636000000000,  0.3631505000000000,  0.4942286600000000 ]
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- symbol: O  # 49
  coordinates: [  0.5354388300000000,  0.6261930100000000,  0.2607543300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0907541700000000,  0.4645611700000000,  0.2607543300000000 ]
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- symbol: O  # 51
  coordinates: [  0.3738069900000000,  0.9092458300000000,  0.2607543300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1312278400000000,  0.7071403200000000,  0.0725790000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5759125000000000,  0.8687721600000000,  0.0725790000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2928596800000000,  0.4240875000000000,  0.0725790000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1574131200000000,  0.5205636000000000,  0.5057713400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3631505000000000,  0.8425868800000000,  0.5057713400000000 ]
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- symbol: O  # 57
  coordinates: [  0.4794364000000000,  0.6368495000000000,  0.5057713400000000 ]
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- symbol: O  # 58
  coordinates: [  0.5092535500000001,  0.8127697300000000,  0.8275619900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3035161600000000,  0.4907464500000000,  0.8275619900000000 ]
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- symbol: O  # 60
  coordinates: [  0.1872302700000000,  0.6964838400000000,  0.8275619900000000 ]
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- symbol: O  # 61
  coordinates: [  0.2021055000000000,  0.9595263400000000,  0.5940876700000000 ]
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  coordinates: [  0.7574208400000000,  0.7978945000000000,  0.5940876700000000 ]
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- symbol: O  # 63
  coordinates: [  0.0404736600000000,  0.2425791600000000,  0.5940876700000000 ]
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  coordinates: [  0.2425791600000000,  0.2021055000000000,  0.4059123300000000 ]
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  coordinates: [  0.1759202200000000,  0.1461030700000000,  0.1608953300000000 ]
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- symbol: P  # 73
  coordinates: [  0.7893045500000000,  0.3097903900000000,  0.0274097500000000 ]
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  coordinates: [  0.3568762800000000,  0.8128474900000000,  0.3607430800000000 ]
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  coordinates: [  0.1871525100000000,  0.5440287800000000,  0.3607430800000000 ]
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- symbol: K  # 91
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- symbol: K  # 92
  coordinates: [  0.0708406700000000,  0.4406557700000000,  0.7577991500000000 ]
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- symbol: K  # 93
  coordinates: [  0.5593442300000000,  0.6301849000000000,  0.7577991500000000 ]
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  coordinates: [  0.9635182300000000,  0.7375073400000000,  0.9088675100000000 ]
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  coordinates: [  0.2624926600000000,  0.2260109000000000,  0.9088675100000000 ]
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  coordinates: [  0.7739891000000000,  0.0364817700000000,  0.9088675100000000 ]
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  coordinates: [  0.7375073400000000,  0.7739891000000000,  0.0911324900000000 ]
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  coordinates: [  0.2260109000000000,  0.9635182300000000,  0.0911324900000000 ]
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- symbol: K  # 100
  coordinates: [  0.6301849000000000,  0.0708406700000000,  0.2422008500000000 ]
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- symbol: K  # 101
  coordinates: [  0.9291593300000000,  0.5593442300000000,  0.2422008500000000 ]
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  coordinates: [  0.4406557700000000,  0.3698151000000000,  0.2422008500000000 ]
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  coordinates: [  0.7031484400000000,  0.5958260000000000,  0.4244658200000000 ]
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  coordinates: [  0.4041740000000000,  0.1073224400000000,  0.4244658200000000 ]
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  coordinates: [  0.8926775600000000,  0.2968515600000000,  0.4244658200000000 ]
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  mass: 39.098300
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
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108

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