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

- Date page updated: 2018-4-17
- Space group type: I4_1/a (88) / I 4bw -1bw
- Number of formula units (Z): 32
- Phonon raw data: :download:`mp-821-20180417.tar.lzma <./mp-821-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-821/ <https://www.materialsproject.org/materials/mp-821/>`_

Phonon band structure
----------------------

.. image:: mp-821-band.png

Phonon DOS
-----------

.. image:: mp-821-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: 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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     coordinates: [  0.2625271200000000,  0.6257619500000000,  0.6294959200000000 ]
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     coordinates: [  0.3742380500000000,  0.7625271200000000,  0.8794959200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3742380500000000,  0.2625271200000000,  0.3705040800000000 ]
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     coordinates: [  0.2625271200000000,  0.1257619500000000,  0.6205040800000000 ]
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     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2741771700000000,  0.6244345300000000,  0.1249400400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3755654700000000,  0.7741771700000000,  0.3749400400000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3755654700000000,  0.2741771700000000,  0.8750599600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2741771700000000,  0.1244345300000000,  0.1250599600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2258228300000000,  0.3755654700000000,  0.6250599600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1244345300000000,  0.2258228300000000,  0.3750599600000000 ]
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   - symbol: O  # 17
     coordinates: [  0.6227760100000000,  0.0137341100000000,  0.8903316800000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0137341100000000,  0.8772239900000000,  0.1403316800000000 ]
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   - symbol: O  # 19
     coordinates: [  0.9862658900000000,  0.1227760100000000,  0.1403316800000000 ]
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   - symbol: O  # 20
     coordinates: [  0.3772239900000000,  0.9862658900000000,  0.8903316800000000 ]
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     coordinates: [  0.8772239900000000,  0.9862658900000000,  0.8596683200000000 ]
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   - symbol: O  # 22
     coordinates: [  0.4862658900000000,  0.1227760100000000,  0.6096683200000000 ]
     mass: 15.999400
   - 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 ]
     mass: 92.906380
   - symbol: Nb # 68
     coordinates: [  0.3750212400000000,  0.6329534300000000,  0.4030749400000000 ]
     mass: 92.906380
   - symbol: Nb # 69
     coordinates: [  0.3750212400000000,  0.1329534300000000,  0.8469250600000000 ]
     mass: 92.906380
   - symbol: Nb # 70
     coordinates: [  0.1329534300000000,  0.1249787600000000,  0.0969250600000000 ]
     mass: 92.906380
   - symbol: Nb # 71
     coordinates: [  0.3670465700000000,  0.3750212400000000,  0.5969250600000000 ]
     mass: 92.906380
   - symbol: Nb # 72
     coordinates: [  0.1249787600000000,  0.3670465700000000,  0.3469250600000000 ]
     mass: 92.906380
   - symbol: Nb # 73
     coordinates: [  0.1273161000000000,  0.8873103900000000,  0.3496525700000000 ]
     mass: 92.906380
   - symbol: Nb # 74
     coordinates: [  0.3873103900000000,  0.8726839000000000,  0.0996525700000000 ]
     mass: 92.906380
   - symbol: Nb # 75
     coordinates: [  0.6126896100000000,  0.1273161000000000,  0.0996525700000000 ]
     mass: 92.906380
   - symbol: Nb # 76
     coordinates: [  0.8726839000000000,  0.1126896100000000,  0.3496525700000000 ]
     mass: 92.906380
   - symbol: Nb # 77
     coordinates: [  0.3726839000000000,  0.1126896100000000,  0.4003474300000000 ]
     mass: 92.906380
   - symbol: Nb # 78
     coordinates: [  0.1126896100000000,  0.1273161000000000,  0.6503474299999999 ]
     mass: 92.906380
   - symbol: Nb # 79
     coordinates: [  0.8873103900000000,  0.8726839000000000,  0.6503474299999999 ]
     mass: 92.906380
   - symbol: Nb # 80
     coordinates: [  0.6273161000000000,  0.8873103900000000,  0.4003474300000000 ]
     mass: 92.906380
   - symbol: Nb # 81
     coordinates: [  0.6249787600000000,  0.3670465700000000,  0.4030749400000000 ]
     mass: 92.906380
   - symbol: Nb # 82
     coordinates: [  0.8670465700000000,  0.3750212400000000,  0.1530749400000000 ]
     mass: 92.906380
   - symbol: Nb # 83
     coordinates: [  0.6329534300000000,  0.1249787600000000,  0.6530749400000000 ]
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   - symbol: Nb # 84
     coordinates: [  0.8750212400000000,  0.1329534300000000,  0.9030749400000000 ]
     mass: 92.906380
   - symbol: Nb # 85
     coordinates: [  0.8750212400000000,  0.6329534300000000,  0.3469250600000000 ]
     mass: 92.906380
   - symbol: Nb # 86
     coordinates: [  0.6329534300000000,  0.6249787600000000,  0.5969250600000000 ]
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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
     coordinates: [  0.6273161000000000,  0.3873103900000000,  0.8496525700000001 ]
     mass: 92.906380
   - symbol: Nb # 90
     coordinates: [  0.8873103900000000,  0.3726839000000000,  0.5996525700000001 ]
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   - symbol: Nb # 91
     coordinates: [  0.1126896100000000,  0.6273161000000000,  0.5996525700000001 ]
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   - symbol: Nb # 92
     coordinates: [  0.3726839000000000,  0.6126896100000000,  0.8496525700000001 ]
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     coordinates: [  0.8726839000000000,  0.6126896100000000,  0.9003474299999999 ]
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     coordinates: [  0.6126896100000000,  0.6273161000000000,  0.1503474300000000 ]
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   - symbol: Nb # 95
     coordinates: [  0.3873103900000000,  0.3726839000000000,  0.1503474300000000 ]
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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
   - 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

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath

..

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
:ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license