Materials id 36165 / Na10Zn4O9 / C2 (5)

Phonon band structure

../../_images/mp-36165-band.png

Phonon DOS

../../_images/mp-36165-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-36165-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5014642600000006,     0.0000000000000000,    -0.0011676200000000 ] # a
- [     0.0000000000000000,    10.7619470600000007,     0.0000000000000000 ] # b
- [    -2.3778283000000000,     0.0000000000000000,     8.2834073799999999 ] # c
points:
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  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.7052211600000000,  0.3491311500000000,  0.6342521800000001 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.8757078700000001,  0.2025423000000000,  0.7079461800000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.7211112400000000,  0.4679681600000000,  0.3584389100000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.0000000000000000,  0.3005669900000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7248057999999999,  0.6648304900000001,  0.6255004500000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.8757459200000000,  0.5069153800000000,  0.9382736400000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.0000000000000000,  0.2269020700000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.8750212900000000,  0.3585452100000000,  0.2263770900000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.1242921300000000,  0.2025423000000000,  0.2920538200000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.1249787100000000,  0.3585452100000000,  0.7736229100000001 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.8582636500000000,  0.6324620800000000,  0.2267515000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.9383308600000000,  0.7153884100000000,  0.7906299900000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.1417363500000000,  0.6324620800000000,  0.7732485000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.0000000000000000,  0.7637378700000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1242540800000000,  0.5069153800000000,  0.0617263600000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.2947788400000000,  0.3491311500000000,  0.3657478200000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.0616691400000000,  0.7153884100000000,  0.2093700100000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.2788887600000000,  0.4679681600000000,  0.6415610899999999 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.2751942000000000,  0.6648304900000001,  0.3744995500000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.5000000000000000,  0.5020004500000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.2052211600000000,  0.8491311499999999,  0.6342521800000001 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.3757078700000000,  0.7025423000000000,  0.7079461800000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.2211112400000000,  0.9679681600000000,  0.3584389100000000 ]
  mass: 22.989769
- symbol: Na # 25
  coordinates: [  0.5000000000000000,  0.8005669900000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 26
  coordinates: [  0.2248058000000000,  0.1648304900000000,  0.6255004500000000 ]
  mass: 22.989769
- symbol: Na # 27
  coordinates: [  0.3757459200000000,  0.0069153800000000,  0.9382736400000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.5000000000000000,  0.7269020700000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.3750212900000000,  0.8585452099999999,  0.2263770900000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.6242921299999999,  0.7025423000000000,  0.2920538200000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.6249787100000000,  0.8585452099999999,  0.7736229100000001 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.3582636500000000,  0.1324620800000000,  0.2267515000000000 ]
  mass: 22.989769
- symbol: Na # 33
  coordinates: [  0.4383308600000000,  0.2153884100000000,  0.7906299900000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.6417363500000000,  0.1324620800000000,  0.7732485000000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.5000000000000000,  0.2637378700000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.6242540800000000,  0.0069153800000000,  0.0617263600000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.7947788400000000,  0.8491311499999999,  0.3657478200000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.5616691400000000,  0.2153884100000000,  0.2093700100000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.7788887600000000,  0.9679681600000000,  0.6415610899999999 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.7751942000000001,  0.1648304900000000,  0.3744995500000000 ]
  mass: 22.989769
- symbol: O  # 41
  coordinates: [  0.8133326400000001,  0.3055050400000000,  0.8963643700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6071752600000000,  0.5193077000000000,  0.4944804200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8545705700000000,  0.3447055800000000,  0.4930524800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9550791400000000,  0.1561371600000000,  0.1951923300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0449208600000000,  0.1561371600000000,  0.8048076700000000 ]
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- symbol: O  # 46
  coordinates: [  0.7065626600000000,  0.5018716800000000,  0.1014258900000000 ]
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- symbol: O  # 47
  coordinates: [  0.8010791400000000,  0.6996503900000000,  0.8911182600000001 ]
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- symbol: O  # 48
  coordinates: [  0.8528118700000000,  0.6476678200000000,  0.4951047800000000 ]
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- symbol: O  # 49
  coordinates: [  0.0080221100000000,  0.5070398300000000,  0.8043355200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9919778900000000,  0.5070398300000000,  0.1956644800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1454294300000000,  0.3447055800000000,  0.5069475200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1866673600000000,  0.3055050400000000,  0.1036356300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2934373400000000,  0.5018716800000000,  0.8985741100000000 ]
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- symbol: O  # 54
  coordinates: [  0.9334726900000000,  0.8450556600000000,  0.2231376800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0665273100000000,  0.8450556600000000,  0.7768623200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1471881300000000,  0.6476678200000000,  0.5048952200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3928247400000000,  0.5193077000000000,  0.5055195800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1989208600000000,  0.6996503900000000,  0.1088817400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3133326400000000,  0.8055050400000000,  0.8963643700000000 ]
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- symbol: O  # 60
  coordinates: [  0.1071752600000000,  0.0193077000000000,  0.4944804200000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3545705700000000,  0.8447055800000000,  0.4930524800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4550791400000000,  0.6561371600000000,  0.1951923300000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5449208600000000,  0.6561371600000000,  0.8048076700000000 ]
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- symbol: O  # 64
  coordinates: [  0.2065626600000000,  0.0018716800000000,  0.1014258900000000 ]
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- symbol: O  # 65
  coordinates: [  0.3010791400000000,  0.1996503900000000,  0.8911182600000001 ]
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- symbol: O  # 66
  coordinates: [  0.3528118700000000,  0.1476678200000000,  0.4951047800000000 ]
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- symbol: O  # 67
  coordinates: [  0.5080221100000000,  0.0070398300000000,  0.8043355200000000 ]
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- symbol: O  # 70
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- symbol: O  # 71
  coordinates: [  0.7934373400000000,  0.0018716800000000,  0.8985741100000000 ]
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  coordinates: [  0.4334726900000000,  0.3450556600000000,  0.2231376800000000 ]
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  coordinates: [  0.5665273100000000,  0.3450556600000000,  0.7768623200000000 ]
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- symbol: O  # 75
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- symbol: O  # 76
  coordinates: [  0.6989208600000000,  0.1996503900000000,  0.1088817400000000 ]
  mass: 15.999400
- symbol: Zn # 77
  coordinates: [  0.5318593600000000,  0.5049409800000000,  0.6689816100000000 ]
  mass: 65.409000
- symbol: Zn # 78
  coordinates: [  0.6860476000000000,  0.3512433600000000,  0.9701623700000001 ]
  mass: 65.409000
- symbol: Zn # 79
  coordinates: [  0.6798156900000000,  0.6492456100000000,  0.9663241200000000 ]
  mass: 65.409000
- symbol: Zn # 80
  coordinates: [  0.9163684700000000,  0.4941423000000000,  0.5938448200000001 ]
  mass: 65.409000
- symbol: Zn # 81
  coordinates: [  0.0836315300000000,  0.4941423000000000,  0.4061551800000000 ]
  mass: 65.409000
- symbol: Zn # 82
  coordinates: [  0.3139524000000000,  0.3512433600000000,  0.0298376300000000 ]
  mass: 65.409000
- symbol: Zn # 83
  coordinates: [  0.3201843100000000,  0.6492456100000000,  0.0336758800000000 ]
  mass: 65.409000
- symbol: Zn # 84
  coordinates: [  0.4681406400000000,  0.5049409800000000,  0.3310183900000000 ]
  mass: 65.409000
- symbol: Zn # 85
  coordinates: [  0.0318593600000000,  0.0049409800000000,  0.6689816100000000 ]
  mass: 65.409000
- symbol: Zn # 86
  coordinates: [  0.1860476000000000,  0.8512433600000000,  0.9701623700000001 ]
  mass: 65.409000
- symbol: Zn # 87
  coordinates: [  0.1798156900000000,  0.1492456100000000,  0.9663241200000000 ]
  mass: 65.409000
- symbol: Zn # 88
  coordinates: [  0.4163684700000000,  0.9941423000000000,  0.5938448200000001 ]
  mass: 65.409000
- symbol: Zn # 89
  coordinates: [  0.5836315300000000,  0.9941423000000000,  0.4061551800000000 ]
  mass: 65.409000
- symbol: Zn # 90
  coordinates: [  0.8139524000000000,  0.8512433600000000,  0.0298376300000000 ]
  mass: 65.409000
- symbol: Zn # 91
  coordinates: [  0.8201843100000000,  0.1492456100000000,  0.0336758800000000 ]
  mass: 65.409000
- symbol: Zn # 92
  coordinates: [  0.9681406400000000,  0.0049409800000000,  0.3310183900000000 ]
  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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92

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