Materials id 14901 / NaZnAsO4 / P2_1/c (14)

Phonon band structure

../../_images/mp-14901-band.png

Phonon DOS

../../_images/mp-14901-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14901-tprops.png

POSCAR.yaml

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

lattice:
- [     8.9496345599999998,     0.0000000000000000,    -0.0029289800000000 ] # a
- [     0.0000000000000000,     8.2334412700000001,     0.0000000000000000 ] # b
- [    -8.8978718299999997,     0.0000000000000000,    15.6913420200000004 ] # c
points:
- symbol: O  # 1
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5265505200000000,  0.2556998600000000,  0.7971345100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5265505200000000,  0.2443001400000000,  0.2971345100000000 ]
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- symbol: O  # 4
  coordinates: [  0.4734494800000000,  0.7443001400000000,  0.2028654900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7840614200000000,  0.7530716600000000,  0.7058926500000000 ]
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- symbol: O  # 6
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- symbol: O  # 7
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- symbol: O  # 8
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- symbol: O  # 9
  coordinates: [  0.4347370200000000,  0.7657878600000000,  0.5164233900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5652629800000000,  0.2657878600000000,  0.9835766100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5652629800000000,  0.2342121400000000,  0.4835766100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4347370200000000,  0.7342121400000000,  0.0164233900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1300319400000000,  0.7745762200000000,  0.8654280300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8699680600000000,  0.2745762200000000,  0.6345719700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8699680600000000,  0.2254237800000000,  0.1345719700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1300319400000000,  0.7254237800000000,  0.3654280300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5809129500000000,  0.4480491000000000,  0.6076370800000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4190870500000000,  0.9480491000000000,  0.8923629199999999 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4190870500000000,  0.5519509000000000,  0.3923629200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5809129500000000,  0.0519509000000000,  0.1076370800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8673563900000000,  0.5440447200000000,  0.0476606300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5964084400000000,  0.1243201300000000,  0.6390151200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4035915600000000,  0.8756798700000000,  0.3609848800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5964084400000000,  0.3756798700000000,  0.1390151200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8177384900000000,  0.6305043100000000,  0.5504473800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1822615100000000,  0.1305043100000000,  0.9495526200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1822615100000000,  0.3694956900000000,  0.4495526200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8177384900000000,  0.8694956900000000,  0.0504473800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9014982400000000,  0.2792326600000000,  0.8118113000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0985017600000000,  0.7792326600000000,  0.6881887000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0985017600000000,  0.7207673400000000,  0.1881887000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9014982400000000,  0.2207673400000000,  0.3118113000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0957583300000000,  0.7597013900000000,  0.0348343100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9042416700000000,  0.2597013900000000,  0.4651656900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9042416700000000,  0.2402986100000000,  0.9651656900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0957583300000000,  0.7402986100000000,  0.5348343100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7710770300000001,  0.8644510000000000,  0.3478209100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2289229700000000,  0.3644510000000000,  0.1521790900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2289229700000000,  0.1355490000000000,  0.6521790900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7710770300000001,  0.6355490000000000,  0.8478209100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7457242800000000,  0.5419851500000000,  0.3157854200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2542757200000000,  0.0419851500000000,  0.1842145800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2542757200000000,  0.4580148500000000,  0.6842145800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7457242800000000,  0.9580148500000000,  0.8157854200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8673563900000000,  0.9559552800000000,  0.5476606300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1326436100000000,  0.4559552800000000,  0.9523393700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1326436100000000,  0.0440447200000000,  0.4523393700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4035915600000000,  0.6243201300000000,  0.8609848800000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.6996538300000000,  0.0328602300000000,  0.9287666400000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.3003461700000000,  0.5328602300000000,  0.5712333600000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.3003461700000000,  0.9671397700000000,  0.0712333600000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.6996538300000000,  0.4671397700000000,  0.4287666400000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.6493939300000000,  0.4609078400000000,  0.9116119200000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.3506060700000000,  0.9609078400000000,  0.5883880800000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.3506060700000000,  0.5390921600000000,  0.0883880800000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.6493939300000000,  0.0390921600000000,  0.4116119200000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.0021009900000000,  0.4728844400000000,  0.7451813000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.9978990100000000,  0.9728844400000000,  0.7548187000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.9978990100000000,  0.5271155600000000,  0.2548187000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.0021009900000000,  0.0271155600000000,  0.2451813000000000 ]
  mass: 22.989769
- symbol: Zn # 61
  coordinates: [  0.6555696700000000,  0.6634157500000000,  0.5914469000000000 ]
  mass: 65.409000
- symbol: Zn # 62
  coordinates: [  0.3444303300000000,  0.1634157500000000,  0.9085531000000000 ]
  mass: 65.409000
- symbol: Zn # 63
  coordinates: [  0.3444303300000000,  0.3365842500000000,  0.4085531000000000 ]
  mass: 65.409000
- symbol: Zn # 64
  coordinates: [  0.6555696700000000,  0.8365842500000000,  0.0914469000000000 ]
  mass: 65.409000
- symbol: Zn # 65
  coordinates: [  0.0176154900000000,  0.6675972500000000,  0.9213041600000000 ]
  mass: 65.409000
- symbol: Zn # 66
  coordinates: [  0.9823845100000000,  0.1675972500000000,  0.5786958400000000 ]
  mass: 65.409000
- symbol: Zn # 67
  coordinates: [  0.9823845100000000,  0.3324027500000000,  0.0786958400000000 ]
  mass: 65.409000
- symbol: Zn # 68
  coordinates: [  0.0176154900000000,  0.8324027500000000,  0.4213041600000000 ]
  mass: 65.409000
- symbol: Zn # 69
  coordinates: [  0.6787609700000000,  0.1708721200000000,  0.7585901500000000 ]
  mass: 65.409000
- symbol: Zn # 70
  coordinates: [  0.3212390300000000,  0.6708721200000000,  0.7414098500000000 ]
  mass: 65.409000
- symbol: Zn # 71
  coordinates: [  0.3212390300000000,  0.8291278800000000,  0.2414098500000000 ]
  mass: 65.409000
- symbol: Zn # 72
  coordinates: [  0.6787609700000000,  0.3291278800000000,  0.2585901500000000 ]
  mass: 65.409000
- symbol: As # 73
  coordinates: [  0.6525641900000000,  0.2693028400000000,  0.5900609800000000 ]
  mass: 74.921600
- symbol: As # 74
  coordinates: [  0.3474358100000000,  0.7693028400000000,  0.9099390200000000 ]
  mass: 74.921600
- symbol: As # 75
  coordinates: [  0.3474358100000000,  0.7306971600000000,  0.4099390200000000 ]
  mass: 74.921600
- symbol: As # 76
  coordinates: [  0.6525641900000000,  0.2306971600000000,  0.0900609800000000 ]
  mass: 74.921600
- symbol: As # 77
  coordinates: [  0.9714670500000000,  0.7238636300000000,  0.0804215600000000 ]
  mass: 74.921600
- symbol: As # 78
  coordinates: [  0.0285329500000000,  0.2238636300000000,  0.4195784400000000 ]
  mass: 74.921600
- symbol: As # 79
  coordinates: [  0.0285329500000000,  0.2761363700000000,  0.9195784400000000 ]
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- symbol: As # 80
  coordinates: [  0.9714670500000000,  0.7761363700000000,  0.5804215600000000 ]
  mass: 74.921600
- symbol: As # 81
  coordinates: [  0.6895727900000000,  0.7739774100000000,  0.7672837000000000 ]
  mass: 74.921600
- symbol: As # 82
  coordinates: [  0.3104272100000000,  0.2739774100000000,  0.7327163000000000 ]
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- symbol: As # 83
  coordinates: [  0.3104272100000000,  0.2260225900000000,  0.2327163000000000 ]
  mass: 74.921600
- symbol: As # 84
  coordinates: [  0.6895727900000000,  0.7260225900000000,  0.2672837000000000 ]
  mass: 74.921600
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