Materials id 555797 / Zn4As2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-555797-band.png

Phonon DOS

../../_images/mp-555797-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555797-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7147837100000007,     0.0000000000000000,     0.0031509200000000 ] # a
- [     0.0000000000000000,     8.1655656499999996,     0.0000000000000000 ] # b
- [    -9.2303450399999996,     0.0000000000000000,    18.0127101100000004 ] # c
points:
- symbol: Zn # 1
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  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.7544937800000000,  0.4441579400000000,  0.6182270500000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.5695230999999999,  0.4279261100000000,  0.8681301400000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.9446586200000000,  0.4130427200000000,  0.8919484900000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.7544937800000000,  0.0558420600000000,  0.1182270500000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.2207656200000000,  0.2304030900000000,  0.5558825100000000 ]
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- symbol: Zn # 7
  coordinates: [  0.4304769000000000,  0.9279261100000000,  0.6318698600000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.7504593899999999,  0.0566849300000000,  0.6198348400000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.3055453700000000,  0.3227919400000000,  0.2102974500000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.5744263700000000,  0.4616203000000000,  0.3665050600000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.2207656200000000,  0.2695969100000000,  0.0558825100000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.0553413800000000,  0.5869572800000000,  0.1080515100000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.2455062200000000,  0.5558420600000000,  0.3817729500000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.3055453700000000,  0.1772080600000000,  0.7102974500000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.8941703700000000,  0.9827053500000000,  0.8468901100000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.0553413800000000,  0.9130427200000000,  0.6080515100000000 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.7504593899999999,  0.4433150700000000,  0.1198348400000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.1058296300000000,  0.0172946500000000,  0.1531098900000000 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.2495406100000000,  0.9433150700000000,  0.3801651600000000 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.4255736300000000,  0.9616203000000000,  0.1334949400000000 ]
  mass: 65.409000
- symbol: Zn # 21
  coordinates: [  0.7792343800000000,  0.7304030900000000,  0.9441174900000000 ]
  mass: 65.409000
- symbol: Zn # 22
  coordinates: [  0.6944546300000000,  0.6772080600000000,  0.7897025500000000 ]
  mass: 65.409000
- symbol: Zn # 23
  coordinates: [  0.2455062200000000,  0.9441579400000000,  0.8817729500000000 ]
  mass: 65.409000
- symbol: Zn # 24
  coordinates: [  0.5744263700000000,  0.0383797000000000,  0.8665050600000000 ]
  mass: 65.409000
- symbol: Zn # 25
  coordinates: [  0.4304769000000000,  0.5720738900000000,  0.1318698600000000 ]
  mass: 65.409000
- symbol: Zn # 26
  coordinates: [  0.7792343800000000,  0.7695969100000000,  0.4441174900000000 ]
  mass: 65.409000
- symbol: Zn # 27
  coordinates: [  0.4255736300000000,  0.5383797000000000,  0.6334949400000000 ]
  mass: 65.409000
- symbol: Zn # 28
  coordinates: [  0.1058296300000000,  0.4827053500000000,  0.6531098900000000 ]
  mass: 65.409000
- symbol: Zn # 29
  coordinates: [  0.5695230999999999,  0.0720738900000000,  0.3681301400000000 ]
  mass: 65.409000
- symbol: Zn # 30
  coordinates: [  0.8941703700000000,  0.5172946500000000,  0.3468901100000000 ]
  mass: 65.409000
- symbol: Zn # 31
  coordinates: [  0.9446586200000000,  0.0869572800000000,  0.3919484900000000 ]
  mass: 65.409000
- symbol: Zn # 32
  coordinates: [  0.6944546300000000,  0.8227919400000000,  0.2897025500000000 ]
  mass: 65.409000
- symbol: As # 33
  coordinates: [  0.9704464800000000,  0.7554323600000000,  0.7333661500000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.5444775600000000,  0.7600061800000000,  0.0260482000000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.1355729100000000,  0.7480166000000000,  0.9890019200000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.1355729100000000,  0.7519834000000000,  0.4890019200000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.3571032600000000,  0.7547236500000000,  0.7512678800000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.4555224400000000,  0.2600061800000000,  0.4739518000000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.0295535200000000,  0.2445676400000000,  0.2666338500000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.0295535200000000,  0.2554323600000000,  0.7666338500000000 ]
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- symbol: As # 41
  coordinates: [  0.6428967400000000,  0.2452763500000000,  0.2487321200000000 ]
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- symbol: As # 42
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- symbol: As # 43
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- symbol: As # 44
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- symbol: As # 47
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- symbol: As # 48
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- symbol: O  # 53
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  coordinates: [  0.1316595000000000,  0.5684894600000000,  0.9458632300000001 ]
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  coordinates: [  0.0015742600000000,  0.2633824300000000,  0.9801990700000000 ]
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  coordinates: [  0.6936343500000000,  0.2300100600000000,  0.9345537100000000 ]
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  coordinates: [  0.6344697500000001,  0.4500554900000000,  0.7182151600000000 ]
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  coordinates: [  0.8166605100000000,  0.2153552300000000,  0.8227016200000000 ]
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  coordinates: [  0.9984257400000000,  0.7633824299999999,  0.5198009300000000 ]
  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
- 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
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120

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