Materials id 821 / NbO2 / I4_1/a (88)

Phonon band structure

../../_images/mp-821-band.png

Phonon DOS

../../_images/mp-821-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-821-tprops.png

POSCAR.yaml

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

lattice:
- [    13.7568947200000000,    -0.0000000100000000,    -0.0000000000000000 ] # a
- [     0.0000000100000000,    13.7568947200000000,     0.0000000000000000 ] # b
- [    -0.0000000000000000,    -0.0000000000000000,     6.0283779700000002 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 5
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- symbol: O  # 7
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- symbol: O  # 10
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- symbol: O  # 11
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- symbol: O  # 12
  coordinates: [  0.3755654700000000,  0.7741771700000000,  0.3749400400000000 ]
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- symbol: O  # 13
  coordinates: [  0.3755654700000000,  0.2741771700000000,  0.8750599600000000 ]
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- symbol: O  # 14
  coordinates: [  0.2741771700000000,  0.1244345300000000,  0.1250599600000000 ]
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- symbol: O  # 15
  coordinates: [  0.2258228300000000,  0.3755654700000000,  0.6250599600000000 ]
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- symbol: O  # 16
  coordinates: [  0.1244345300000000,  0.2258228300000000,  0.3750599600000000 ]
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- symbol: O  # 17
  coordinates: [  0.6227760100000000,  0.0137341100000000,  0.8903316800000000 ]
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  coordinates: [  0.0137341100000000,  0.8772239900000000,  0.1403316800000000 ]
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  coordinates: [  0.9862658900000000,  0.1227760100000000,  0.1403316800000000 ]
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  coordinates: [  0.3772239900000000,  0.9862658900000000,  0.8903316800000000 ]
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- symbol: O  # 21
  coordinates: [  0.8772239900000000,  0.9862658900000000,  0.8596683200000000 ]
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  coordinates: [  0.4862658900000000,  0.1227760100000000,  0.6096683200000000 ]
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- symbol: O  # 23
  coordinates: [  0.5137341100000000,  0.8772239900000000,  0.6096683200000000 ]
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- symbol: O  # 24
  coordinates: [  0.1227760100000000,  0.0137341100000000,  0.8596683200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6269133500000000,  0.0283030300000000,  0.3687022500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0283030300000000,  0.8730866500000000,  0.6187022500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9716969700000000,  0.1269133500000000,  0.6187022500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3730866500000000,  0.9716969700000000,  0.3687022500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8730866500000000,  0.9716969700000000,  0.3812977500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4716969700000000,  0.1269133500000000,  0.1312977500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5283030300000000,  0.8730866500000000,  0.1312977500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1269133500000000,  0.0283030300000000,  0.3812977500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6257619500000000,  0.2374728800000000,  0.8794959200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7374728800000000,  0.3742380500000000,  0.6294959200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7625271200000000,  0.1257619500000000,  0.1294959200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8742380500000000,  0.2625271200000000,  0.3794959200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8742380500000000,  0.7625271200000000,  0.8705040800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7625271200000000,  0.6257619500000000,  0.1205040800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7374728800000000,  0.8742380500000000,  0.6205040800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6257619500000000,  0.7374728800000000,  0.3705040800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6244345300000000,  0.2258228300000000,  0.3749400400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7258228300000000,  0.3755654700000000,  0.1249400400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7741771700000000,  0.1244345300000000,  0.6249400400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8755654700000000,  0.2741771700000000,  0.8749400400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8755654700000000,  0.7741771700000000,  0.3750599600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7741771700000000,  0.6244345300000000,  0.6250599600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7258228300000000,  0.8755654700000000,  0.1250599600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6244345300000000,  0.7258228300000000,  0.8750599600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1227760100000000,  0.5137341100000000,  0.3903316800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5137341100000000,  0.3772239900000000,  0.6403316800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4862658900000000,  0.6227760100000000,  0.6403316800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8772239900000000,  0.4862658900000000,  0.3903316800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3772239900000000,  0.4862658900000000,  0.3596683200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9862658900000000,  0.6227760100000000,  0.1096683200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0137341100000000,  0.3772239900000000,  0.1096683200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6227760100000000,  0.5137341100000000,  0.3596683200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1269133500000000,  0.5283030300000000,  0.8687022500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5283030300000000,  0.3730866500000000,  0.1187022500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4716969700000000,  0.6269133500000000,  0.1187022500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8730866500000000,  0.4716969700000000,  0.8687022500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3730866500000000,  0.4716969700000000,  0.8812977500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9716969700000000,  0.6269133500000000,  0.6312977500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.0283030300000000,  0.3730866500000000,  0.6312977500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6269133500000000,  0.5283030300000000,  0.8812977500000000 ]
  mass: 15.999400
- symbol: Nb # 65
  coordinates: [  0.1249787600000000,  0.8670465700000000,  0.9030749400000000 ]
  mass: 92.906380
- symbol: Nb # 66
  coordinates: [  0.3670465700000000,  0.8750212400000000,  0.6530749400000000 ]
  mass: 92.906380
- symbol: Nb # 67
  coordinates: [  0.1329534300000000,  0.6249787600000000,  0.1530749400000000 ]
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- symbol: Nb # 68
  coordinates: [  0.3750212400000000,  0.6329534300000000,  0.4030749400000000 ]
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- symbol: Nb # 69
  coordinates: [  0.3750212400000000,  0.1329534300000000,  0.8469250600000000 ]
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- symbol: Nb # 70
  coordinates: [  0.1329534300000000,  0.1249787600000000,  0.0969250600000000 ]
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- symbol: Nb # 71
  coordinates: [  0.3670465700000000,  0.3750212400000000,  0.5969250600000000 ]
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- symbol: Nb # 72
  coordinates: [  0.1249787600000000,  0.3670465700000000,  0.3469250600000000 ]
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- symbol: Nb # 73
  coordinates: [  0.1273161000000000,  0.8873103900000000,  0.3496525700000000 ]
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- symbol: Nb # 74
  coordinates: [  0.3873103900000000,  0.8726839000000000,  0.0996525700000000 ]
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- symbol: Nb # 75
  coordinates: [  0.6126896100000000,  0.1273161000000000,  0.0996525700000000 ]
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- symbol: Nb # 76
  coordinates: [  0.8726839000000000,  0.1126896100000000,  0.3496525700000000 ]
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- symbol: Nb # 77
  coordinates: [  0.3726839000000000,  0.1126896100000000,  0.4003474300000000 ]
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- symbol: Nb # 78
  coordinates: [  0.1126896100000000,  0.1273161000000000,  0.6503474299999999 ]
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- symbol: Nb # 79
  coordinates: [  0.8873103900000000,  0.8726839000000000,  0.6503474299999999 ]
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- symbol: Nb # 80
  coordinates: [  0.6273161000000000,  0.8873103900000000,  0.4003474300000000 ]
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- symbol: Nb # 81
  coordinates: [  0.6249787600000000,  0.3670465700000000,  0.4030749400000000 ]
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- symbol: Nb # 82
  coordinates: [  0.8670465700000000,  0.3750212400000000,  0.1530749400000000 ]
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- symbol: Nb # 83
  coordinates: [  0.6329534300000000,  0.1249787600000000,  0.6530749400000000 ]
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- symbol: Nb # 84
  coordinates: [  0.8750212400000000,  0.1329534300000000,  0.9030749400000000 ]
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- symbol: Nb # 85
  coordinates: [  0.8750212400000000,  0.6329534300000000,  0.3469250600000000 ]
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- symbol: Nb # 87
  coordinates: [  0.8670465700000000,  0.8750212400000000,  0.0969250600000000 ]
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- symbol: Nb # 88
  coordinates: [  0.6249787600000000,  0.8670465700000000,  0.8469250600000000 ]
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- symbol: Nb # 89
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- symbol: Nb # 92
  coordinates: [  0.3726839000000000,  0.6126896100000000,  0.8496525700000001 ]
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- symbol: Nb # 95
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- symbol: Nb # 96
  coordinates: [  0.1273161000000000,  0.3873103900000000,  0.9003474299999999 ]
  mass: 92.906380
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
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- 36
- 37
- 38
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- 40
- 41
- 42
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- 44
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- 46
- 47
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- 49
- 50
- 51
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- 57
- 58
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- 96

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