Materials id 567472 / CuP4I / P2_1 (4)

Phonon band structure

../../_images/mp-567472-band.png

Phonon DOS

../../_images/mp-567472-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-567472-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5627021800000005,     0.0000000000000000,     0.0486934700000000 ] # a
- [     0.0000000000000000,    13.7847496599999992,     0.0000000000000000 ] # b
- [    -4.1259327399999997,     0.0000000000000000,    11.7915812700000000 ] # c
points:
- symbol: Cu # 1
  coordinates: [  0.2010939000000000,  0.9606021900000000,  0.8408933300000000 ]
  mass: 63.546000
- symbol: Cu # 2
  coordinates: [  0.9971247200000000,  0.8932520300000000,  0.0757880400000000 ]
  mass: 63.546000
- symbol: Cu # 3
  coordinates: [  0.0942632000000000,  0.6828090700000000,  0.9380457200000000 ]
  mass: 63.546000
- symbol: Cu # 4
  coordinates: [  0.1966452000000000,  0.2377644000000000,  0.7092395000000000 ]
  mass: 63.546000
- symbol: Cu # 5
  coordinates: [  0.7989061000000000,  0.4606021900000000,  0.1591066700000000 ]
  mass: 63.546000
- symbol: Cu # 6
  coordinates: [  0.9057368000000000,  0.1828090700000000,  0.0619542800000000 ]
  mass: 63.546000
- symbol: Cu # 7
  coordinates: [  0.2060390600000000,  0.7842151600000000,  0.5152344100000000 ]
  mass: 63.546000
- symbol: Cu # 8
  coordinates: [  0.1995537000000000,  0.5095272199999999,  0.6363064899999999 ]
  mass: 63.546000
- symbol: Cu # 9
  coordinates: [  0.8004463000000001,  0.0095272200000000,  0.3636935100000000 ]
  mass: 63.546000
- symbol: Cu # 10
  coordinates: [  0.0028752800000000,  0.3932520300000000,  0.9242119600000001 ]
  mass: 63.546000
- symbol: Cu # 11
  coordinates: [  0.8033548000000000,  0.7377644000000000,  0.2907605000000000 ]
  mass: 63.546000
- symbol: Cu # 12
  coordinates: [  0.7939609399999999,  0.2842151600000000,  0.4847655900000000 ]
  mass: 63.546000
- symbol: P  # 13
  coordinates: [  0.4070133200000000,  0.8782616300000000,  0.5663832400000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.6939688400000000,  0.6028159600000000,  0.5148106900000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.6089802800000000,  0.9456468000000000,  0.8902165600000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.6118599800000000,  0.7969313700000000,  0.6640161600000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.5501393100000000,  0.2716055100000000,  0.6681902100000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.3173267000000000,  0.2033765600000000,  0.0393911300000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.5262528500000000,  0.6502904700000000,  0.5931667900000001 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.4034197800000000,  0.8668594200000000,  0.8875333300000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.6897676300000000,  0.0051158700000000,  0.1766023600000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.5493814400000000,  0.4746771900000000,  0.8557745800000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.5235941200000001,  0.0925100400000000,  0.9171466000000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.4296613700000000,  0.8271410900000000,  0.0650199800000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.3102323700000000,  0.5051158700000000,  0.8233976400000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.4507359000000000,  0.7194251800000000,  0.8373141000000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.3077063100000000,  0.6392693800000000,  0.9219424100000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.3334877300000000,  0.2805409900000000,  0.8845384700000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.5463499300000000,  0.5260850000000000,  0.3603486000000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.6577975300000000,  0.1910337000000000,  0.5590142400000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.6665122700000000,  0.7805409900000000,  0.1154615300000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.4498606900000000,  0.7716055100000000,  0.3318097900000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.7649879700000000,  0.9105633100000000,  0.0649396200000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.6922936900000000,  0.1392693800000000,  0.0780575900000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.6720651500000000,  0.9618960900000000,  0.4742432700000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.3910197200000000,  0.4456468000000000,  0.1097834400000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.4737471500000000,  0.1502904700000000,  0.4068332100000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.2350120300000000,  0.4105633100000000,  0.9350603800000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.4764058800000000,  0.5925100400000000,  0.0828534000000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.7729655800000000,  0.8308650600000000,  0.5706205700000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.4536500700000000,  0.0260850000000000,  0.6396514000000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.3138857400000000,  0.5434338399999999,  0.3658055900000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.5675036600000000,  0.4188616300000000,  0.5971967000000000 ]
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- symbol: P  # 44
  coordinates: [  0.3422024700000000,  0.6910337000000000,  0.4409857600000000 ]
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- symbol: P  # 45
  coordinates: [  0.3407843000000000,  0.0540987600000000,  0.9808201000000000 ]
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- symbol: P  # 46
  coordinates: [  0.4506185600000000,  0.9746771900000000,  0.1442254200000000 ]
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- symbol: P  # 47
  coordinates: [  0.5929866800000000,  0.3782616300000000,  0.4336167600000000 ]
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- symbol: P  # 48
  coordinates: [  0.6861142600000000,  0.0434338400000000,  0.6341944100000000 ]
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- symbol: P  # 49
  coordinates: [  0.5703386300000000,  0.3271410900000000,  0.9349800200000000 ]
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- symbol: P  # 50
  coordinates: [  0.5965802200000000,  0.3668594200000000,  0.1124666700000000 ]
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- symbol: P  # 51
  coordinates: [  0.3279348500000000,  0.4618960900000000,  0.5257567300000000 ]
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- symbol: P  # 52
  coordinates: [  0.6592157000000000,  0.5540987600000000,  0.0191799000000000 ]
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- symbol: P  # 53
  coordinates: [  0.6887258000000001,  0.7397959800000000,  0.4196983000000000 ]
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- symbol: P  # 54
  coordinates: [  0.6826733000000000,  0.7033765600000000,  0.9606088699999999 ]
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- symbol: P  # 55
  coordinates: [  0.3112742000000000,  0.2397959800000000,  0.5803017000000000 ]
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- symbol: P  # 56
  coordinates: [  0.4324963400000000,  0.9188616300000000,  0.4028033000000000 ]
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- symbol: P  # 57
  coordinates: [  0.5492641000000000,  0.2194251800000000,  0.1626859000000000 ]
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- symbol: P  # 58
  coordinates: [  0.2270344200000000,  0.3308650600000000,  0.4293794300000000 ]
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- symbol: P  # 59
  coordinates: [  0.3060311600000000,  0.1028159600000000,  0.4851893100000000 ]
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- symbol: P  # 60
  coordinates: [  0.3881400200000000,  0.2969313700000000,  0.3359838400000000 ]
  mass: 30.973762
- symbol: I  # 61
  coordinates: [  0.0879004800000000,  0.0622386300000000,  0.6656088000000000 ]
  mass: 126.904470
- symbol: I  # 62
  coordinates: [  0.9064512500000000,  0.1826589500000000,  0.3667555200000000 ]
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- symbol: I  # 63
  coordinates: [  0.0988981700000000,  0.7193327100000000,  0.1440829100000000 ]
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- symbol: I  # 64
  coordinates: [  0.9916480400000000,  0.8580233300000000,  0.8663833800000000 ]
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  coordinates: [  0.9120995200000001,  0.5622386300000000,  0.3343912000000000 ]
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- symbol: I  # 66
  coordinates: [  0.0083519600000000,  0.3580233300000000,  0.1336166200000000 ]
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- symbol: I  # 67
  coordinates: [  0.8859251200000000,  0.5588532500000000,  0.8450827400000001 ]
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  coordinates: [  0.1140748800000000,  0.0588532500000000,  0.1549172600000000 ]
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  coordinates: [  0.0935487500000000,  0.6826589500000000,  0.6332444800000000 ]
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- symbol: I  # 70
  coordinates: [  0.9985693200000000,  0.3766222300000000,  0.6340343300000000 ]
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- symbol: I  # 71
  coordinates: [  0.9011018300000000,  0.2193327100000000,  0.8559170900000000 ]
  mass: 126.904470
- symbol: I  # 72
  coordinates: [  0.0014306800000000,  0.8766222299999999,  0.3659656700000000 ]
  mass: 126.904470
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

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