Materials id 14648 / NaZnPO4 / P2_1/c (14)

Phonon band structure

../../_images/mp-14648-band.png

Phonon DOS

../../_images/mp-14648-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14648-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6727115599999998,     0.0000000000000000,    -0.0036365100000000 ] # a
- [     0.0000000000000000,     8.1477167700000006,     0.0000000000000000 ] # b
- [    -8.6106304900000001,     0.0000000000000000,    15.3031186699999999 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 10
  coordinates: [  0.6367888900000001,  0.7730324800000000,  0.2041434300000000 ]
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- symbol: O  # 11
  coordinates: [  0.6367888900000001,  0.7269675200000000,  0.7041434300000000 ]
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- symbol: O  # 12
  coordinates: [  0.3632111100000000,  0.2269675200000000,  0.7958565700000000 ]
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- symbol: O  # 13
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- symbol: O  # 14
  coordinates: [  0.7549981400000000,  0.5027310100000000,  0.1882641500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7549981400000000,  0.9972689900000000,  0.6882641500000000 ]
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- symbol: O  # 16
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  coordinates: [  0.5898920600000001,  0.7682107000000000,  0.3661989900000000 ]
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  coordinates: [  0.4101079400000000,  0.2317893000000000,  0.6338010100000000 ]
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- symbol: O  # 21
  coordinates: [  0.7410821399999999,  0.2702118000000000,  0.3222715100000000 ]
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- symbol: O  # 22
  coordinates: [  0.4296587100000000,  0.2746781000000000,  0.9945707200000000 ]
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- symbol: O  # 23
  coordinates: [  0.5703412900000000,  0.7253219000000000,  0.0054292800000000 ]
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- symbol: O  # 24
  coordinates: [  0.4296587100000000,  0.2253219000000000,  0.4945707200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6789597800000000,  0.1453640500000000,  0.1332731100000000 ]
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- symbol: O  # 26
  coordinates: [  0.3210402200000000,  0.6453640500000000,  0.3667268900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3210402200000000,  0.8546359500000000,  0.8667268900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6789597800000000,  0.3546359500000000,  0.6332731100000000 ]
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- symbol: O  # 29
  coordinates: [  0.3785402800000000,  0.0076143900000000,  0.0509050400000000 ]
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- symbol: O  # 30
  coordinates: [  0.6214597200000000,  0.5076143900000000,  0.4490949600000000 ]
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- symbol: O  # 31
  coordinates: [  0.6214597200000000,  0.9923856100000000,  0.9490949600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3785402800000000,  0.4923856100000000,  0.5509050400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7381850100000000,  0.1502527000000000,  0.4541556500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2618149900000000,  0.6502527000000000,  0.0458443500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2618149900000000,  0.8497473000000000,  0.5458443500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7381850100000000,  0.3497473000000000,  0.9541556500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1004846500000000,  0.5033752200000000,  0.1135195100000000 ]
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- symbol: O  # 38
  coordinates: [  0.8995153500000000,  0.0033752200000000,  0.3864804900000000 ]
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- symbol: O  # 39
  coordinates: [  0.8995153500000000,  0.4966247800000000,  0.8864804900000000 ]
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- symbol: O  # 40
  coordinates: [  0.1004846500000000,  0.9966247800000000,  0.6135195100000000 ]
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- symbol: O  # 41
  coordinates: [  0.0251942900000000,  0.2329174700000000,  0.9683719500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9748057100000000,  0.7329174700000000,  0.5316280500000000 ]
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- symbol: O  # 43
  coordinates: [  0.9748057100000000,  0.7670825300000000,  0.0316280500000000 ]
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  coordinates: [  0.7410821399999999,  0.2297882000000000,  0.8222715100000000 ]
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- symbol: O  # 46
  coordinates: [  0.2589178600000000,  0.7297882000000000,  0.6777284900000000 ]
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- symbol: O  # 47
  coordinates: [  0.2589178600000000,  0.7702118000000000,  0.1777284900000000 ]
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- symbol: O  # 48
  coordinates: [  0.5703412900000000,  0.7746781000000000,  0.5054292800000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.2064918100000000,  0.0304889400000000,  0.4340056300000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.7935081899999999,  0.5304889400000000,  0.0659943700000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.7935081899999999,  0.9695110600000000,  0.5659943700000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.2064918100000000,  0.4695110600000000,  0.9340056300000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.8555102999999999,  0.9675773700000000,  0.0922659500000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.1444897000000000,  0.4675773700000000,  0.4077340500000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.1444897000000000,  0.0324226300000000,  0.9077340500000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.8555102999999999,  0.5324226300000000,  0.5922659500000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.4941850200000000,  0.9643338900000000,  0.2525817800000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.5058149800000000,  0.4643338900000000,  0.2474182200000000 ]
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- symbol: Na # 59
  coordinates: [  0.5058149800000000,  0.0356661100000000,  0.7474182200000000 ]
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- symbol: Na # 60
  coordinates: [  0.4941850200000000,  0.5356661100000000,  0.7525817800000000 ]
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- symbol: P  # 61
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- symbol: P  # 72
  coordinates: [  0.1495289100000000,  0.8269050800000000,  0.5917376500000000 ]
  mass: 30.973762
- symbol: Zn # 73
  coordinates: [  0.8189583900000000,  0.2796444100000000,  0.2349073600000000 ]
  mass: 65.409000
- symbol: Zn # 74
  coordinates: [  0.1810416100000000,  0.7796444100000000,  0.2650926400000000 ]
  mass: 65.409000
- symbol: Zn # 75
  coordinates: [  0.1810416100000000,  0.7203555900000000,  0.7650926400000000 ]
  mass: 65.409000
- symbol: Zn # 76
  coordinates: [  0.8189583900000000,  0.2203555900000000,  0.7349073600000000 ]
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- symbol: Zn # 77
  coordinates: [  0.4695434800000000,  0.7856971200000000,  0.0790538200000000 ]
  mass: 65.409000
- symbol: Zn # 78
  coordinates: [  0.5304565200000000,  0.2856971200000000,  0.4209461800000000 ]
  mass: 65.409000
- symbol: Zn # 79
  coordinates: [  0.5304565200000000,  0.2143028800000000,  0.9209461799999999 ]
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- symbol: Zn # 80
  coordinates: [  0.4695434800000000,  0.7143028800000000,  0.5790538200000001 ]
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- symbol: Zn # 81
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- symbol: Zn # 82
  coordinates: [  0.8443138600000000,  0.7813693800000000,  0.4071895000000000 ]
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- symbol: Zn # 83
  coordinates: [  0.8443138600000000,  0.7186306200000000,  0.9071895000000000 ]
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- symbol: Zn # 84
  coordinates: [  0.1556861400000000,  0.2186306200000000,  0.5928105000000000 ]
  mass: 65.409000
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

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