Materials id 6699 / NaMgPO4 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-6699-band.png

Phonon DOS

../../_images/mp-6699-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6699-tprops.png

POSCAR.yaml

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

lattice:
- [     6.8221038600000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.8226704300000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.2961454700000008 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 10
  coordinates: [  0.2767521300000000,  0.8856881200000000,  0.8988808800000000 ]
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- symbol: O  # 11
  coordinates: [  0.2232478700000000,  0.1143118800000000,  0.3988808800000000 ]
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- symbol: O  # 12
  coordinates: [  0.7232478700000000,  0.3856881200000000,  0.6011191200000000 ]
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- symbol: O  # 13
  coordinates: [  0.8445385800000000,  0.6177403700000000,  0.4348242200000000 ]
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- symbol: O  # 14
  coordinates: [  0.3445385800000000,  0.8822596300000000,  0.5651757800000000 ]
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- symbol: O  # 15
  coordinates: [  0.1554614200000000,  0.1177403700000000,  0.0651757800000000 ]
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- symbol: O  # 16
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  coordinates: [  0.9830012700000000,  0.3887276700000000,  0.8166015100000000 ]
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- symbol: O  # 18
  coordinates: [  0.4830012700000000,  0.1112723300000000,  0.1833984900000000 ]
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  coordinates: [  0.5169987300000000,  0.6112723300000000,  0.3166015100000000 ]
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- symbol: O  # 21
  coordinates: [  0.2116642100000000,  0.6349950100000000,  0.4419074200000000 ]
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- symbol: O  # 22
  coordinates: [  0.0069921800000000,  0.6270079600000000,  0.9117968500000000 ]
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- symbol: O  # 23
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  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4930078200000000,  0.3729920400000000,  0.4117968500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0404001900000000,  0.3923640200000000,  0.4839785700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5404001899999999,  0.1076359800000000,  0.5160214300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9595998100000001,  0.8923640200000000,  0.0160214300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4595998100000000,  0.6076359800000000,  0.9839785700000000 ]
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- symbol: O  # 29
  coordinates: [  0.9602537799999999,  0.6301539200000000,  0.2459515200000000 ]
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- symbol: O  # 30
  coordinates: [  0.4602537800000000,  0.8698460800000000,  0.7540484800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0397462200000000,  0.1301539200000000,  0.2540484800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5397462200000001,  0.3698460800000000,  0.7459515200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9779421000000000,  0.3926166500000000,  0.1478014100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4779421000000000,  0.1073833500000000,  0.8521985900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0220579000000000,  0.8926166500000000,  0.3521985900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5220579000000000,  0.6073833500000000,  0.6478014100000000 ]
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- symbol: O  # 37
  coordinates: [  0.3566451700000000,  0.3634931900000000,  0.6029802700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8566451700000000,  0.1365068100000000,  0.3970197300000000 ]
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- symbol: O  # 39
  coordinates: [  0.6433548300000000,  0.8634931900000000,  0.8970197300000000 ]
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- symbol: O  # 40
  coordinates: [  0.1433548300000000,  0.6365068100000000,  0.1029802700000000 ]
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- symbol: O  # 41
  coordinates: [  0.3044925100000000,  0.3950734000000000,  0.2669252300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8044925100000000,  0.1049266000000000,  0.7330747700000000 ]
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- symbol: O  # 43
  coordinates: [  0.6955074900000000,  0.8950734000000000,  0.2330747700000000 ]
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- symbol: O  # 44
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- symbol: O  # 45
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  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7883357900000000,  0.1349950100000000,  0.0580925800000000 ]
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- symbol: O  # 47
  coordinates: [  0.7116642100000000,  0.8650049900000000,  0.5580925799999999 ]
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- symbol: O  # 48
  coordinates: [  0.5069921800000000,  0.8729920400000000,  0.0882031500000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.4510781200000000,  0.6090247100000000,  0.1574796500000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.9510781200000000,  0.8909752900000000,  0.8425203500000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.5489218800000000,  0.1090247100000000,  0.3425203500000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.0489218800000000,  0.3909752900000000,  0.6574796500000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.5320553200000000,  0.5996204100000000,  0.4886125800000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.0320553200000000,  0.9003795900000000,  0.5113874200000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.4679446800000000,  0.0996204100000000,  0.0113874200000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.9679446800000000,  0.4003795900000000,  0.9886125800000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.5182506700000000,  0.6021328300000000,  0.8217469600000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.0182506700000000,  0.8978671700000000,  0.1782530400000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.4817493300000000,  0.1021328300000000,  0.6782530400000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.9817493300000000,  0.3978671700000000,  0.3217469600000000 ]
  mass: 22.989769
- symbol: Mg # 61
  coordinates: [  0.3007793200000000,  0.2628262400000000,  0.4896350500000000 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.8007793200000000,  0.2371737600000000,  0.5103649500000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.6992206800000000,  0.7628262400000000,  0.0103649500000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.1992206800000000,  0.7371737600000000,  0.9896350500000000 ]
  mass: 24.305000
- symbol: Mg # 65
  coordinates: [  0.7070707400000000,  0.2712117900000000,  0.1532401800000000 ]
  mass: 24.305000
- symbol: Mg # 66
  coordinates: [  0.2070707400000000,  0.2287882100000000,  0.8467598200000001 ]
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- symbol: Mg # 67
  coordinates: [  0.2929292600000000,  0.7712117900000000,  0.3467598200000000 ]
  mass: 24.305000
- symbol: Mg # 68
  coordinates: [  0.7929292600000000,  0.7287882100000000,  0.6532401799999999 ]
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- symbol: Mg # 69
  coordinates: [  0.7251627800000000,  0.2532547200000000,  0.8289311200000000 ]
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- symbol: Mg # 70
  coordinates: [  0.2251627800000000,  0.2467452800000000,  0.1710688800000000 ]
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- symbol: Mg # 71
  coordinates: [  0.2748372200000000,  0.7532547200000000,  0.6710688800000000 ]
  mass: 24.305000
- symbol: Mg # 72
  coordinates: [  0.7748372200000000,  0.7467452800000000,  0.3289311200000000 ]
  mass: 24.305000
- symbol: P  # 73
  coordinates: [  0.5357131700000000,  0.4292859700000000,  0.6512147100000000 ]
  mass: 30.973762
- symbol: P  # 74
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- symbol: P  # 75
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- symbol: P  # 76
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- symbol: P  # 77
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- symbol: P  # 78
  coordinates: [  0.9716980200000001,  0.0698661300000000,  0.0138262400000000 ]
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- symbol: P  # 79
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- symbol: P  # 80
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- symbol: P  # 84
  coordinates: [  0.0062565700000000,  0.5655233300000000,  0.8168792100000000 ]
  mass: 30.973762
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