Materials id 542453 / NbPO5 / P2_1/c (14)

Phonon band structure

../../_images/mp-542453-band.png

Phonon DOS

../../_images/mp-542453-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542453-tprops.png

POSCAR.yaml

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

lattice:
- [    13.2152396700000008,     0.0000000000000000,    -0.0086645000000000 ] # a
- [     0.0000000000000000,     5.3669522100000000,     0.0000000000000000 ] # b
- [    -6.7959942000000000,     0.0000000000000000,    11.5962615000000007 ] # c
points:
- symbol: Nb # 1
  coordinates: [  0.0631385500000000,  0.7551849700000000,  0.6975496799999999 ]
  mass: 92.906380
- symbol: Nb # 2
  coordinates: [  0.9368614500000000,  0.2551849700000000,  0.8024503200000001 ]
  mass: 92.906380
- symbol: Nb # 3
  coordinates: [  0.9368614500000000,  0.2448150300000000,  0.3024503200000000 ]
  mass: 92.906380
- symbol: Nb # 4
  coordinates: [  0.0631385500000000,  0.7448150300000000,  0.1975496800000000 ]
  mass: 92.906380
- symbol: Nb # 5
  coordinates: [  0.5631654900000000,  0.7470296400000001,  0.3656777600000000 ]
  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.4368345100000000,  0.2470296400000000,  0.1343222400000000 ]
  mass: 92.906380
- symbol: Nb # 7
  coordinates: [  0.4368345100000000,  0.2529703600000000,  0.6343222400000000 ]
  mass: 92.906380
- symbol: Nb # 8
  coordinates: [  0.5631654900000000,  0.7529703599999999,  0.8656777600000000 ]
  mass: 92.906380
- symbol: P  # 9
  coordinates: [  0.3464687100000000,  0.7405188000000000,  0.9377361100000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.6535312900000000,  0.2405188000000000,  0.5622638900000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.6535312900000000,  0.2594812000000000,  0.0622638900000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.3464687100000000,  0.7594812000000000,  0.4377361100000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.1534589900000000,  0.2370744500000000,  0.0909103300000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.8465410100000000,  0.7370744500000000,  0.4090896700000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.8465410100000000,  0.7629255500000000,  0.9090896700000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.1534589900000000,  0.2629255500000000,  0.5909103300000000 ]
  mass: 30.973762
- symbol: O  # 17
  coordinates: [  0.2157178000000000,  0.7525966400000000,  0.8434362399999999 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7842822000000000,  0.2525966400000000,  0.6565637600000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7842822000000000,  0.2474033600000000,  0.1565637600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2157178000000000,  0.7474033600000000,  0.3434362400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9192953000000000,  0.7603538900000000,  0.5414003800000000 ]
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- symbol: O  # 22
  coordinates: [  0.0807047000000000,  0.2603538900000000,  0.9585996200000000 ]
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- symbol: O  # 23
  coordinates: [  0.0807047000000000,  0.2396461100000000,  0.4585996200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9192953000000000,  0.7396461100000000,  0.0414003800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0072274000000000,  0.4709185200000000,  0.7419009100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9927726000000000,  0.9709185200000000,  0.7580990900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9927726000000000,  0.5290814800000000,  0.2580990900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0072274000000000,  0.0290814800000000,  0.2419009100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1344501600000000,  0.5186587100000000,  0.6286465900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8655498400000000,  0.0186587100000000,  0.8713534100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8655498400000000,  0.4813412900000000,  0.3713534100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1344501600000000,  0.9813412900000000,  0.1286465900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1212706200000000,  0.0524197000000000,  0.6465728700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8787293800000000,  0.5524197000000000,  0.8534271300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8787293800000000,  0.9475803000000000,  0.3534271300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1212706200000000,  0.4475803000000000,  0.1465728700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7159996700000000,  0.7641982200000000,  0.3724551100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2840003300000000,  0.2641982200000000,  0.1275448900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2840003300000000,  0.2358017800000000,  0.6275448900000000 ]
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- symbol: O  # 40
  coordinates: [  0.7159996700000000,  0.7358017800000000,  0.8724551100000000 ]
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- symbol: O  # 41
  coordinates: [  0.4195165600000000,  0.7245064700000000,  0.3786388100000000 ]
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- symbol: O  # 42
  coordinates: [  0.5804834400000000,  0.2245064700000000,  0.1213611900000000 ]
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- symbol: O  # 43
  coordinates: [  0.5804834400000000,  0.2754935300000000,  0.6213611900000000 ]
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- symbol: O  # 44
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- symbol: O  # 45
  coordinates: [  0.4975193800000000,  0.5267144200000000,  0.2362075600000000 ]
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  coordinates: [  0.5024806200000000,  0.4732855800000000,  0.7637924400000000 ]
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- symbol: O  # 48
  coordinates: [  0.4975193800000000,  0.9732855800000000,  0.7362075600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6286269500000000,  0.9853067400000000,  0.5040799000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3713730500000000,  0.4853067400000000,  0.9959201000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3713730500000000,  0.0146932600000000,  0.4959201000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6286269500000000,  0.5146932600000000,  0.0040799000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6275111500000000,  0.4514690100000000,  0.4761416800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3724888500000000,  0.9514690099999999,  0.0238583200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3724888500000000,  0.5485309900000001,  0.5238583200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6275111500000000,  0.0485309900000000,  0.9761416800000000 ]
  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

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