Materials id 23780 / Na3H(SO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-23780-band.png

Phonon DOS

../../_images/mp-23780-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23780-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6566099899999998,     0.0000000000000000,     0.0038302700000000 ] # a
- [     0.0000000000000000,     9.6707647399999992,     0.0000000000000000 ] # b
- [    -2.9019563700000002,     0.0000000000000000,     8.6462879099999999 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.3909219100000000,  0.7393222100000000,  0.3856553900000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.6090780900000000,  0.2393222100000000,  0.1143446100000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.6090780900000000,  0.2606777900000000,  0.6143446100000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.3909219100000000,  0.7606777900000000,  0.8856553900000000 ]
  mass: 1.007940
- symbol: O  # 5
  coordinates: [  0.0364128800000000,  0.9087622500000000,  0.2749856600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9635871200000000,  0.4087622500000000,  0.2250143400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9635871200000000,  0.0912377500000000,  0.7250143400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0364128800000000,  0.5912377500000000,  0.7749856600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3114727100000000,  0.8362285100000000,  0.4181099500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6885272900000000,  0.3362285100000000,  0.0818900500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6885272900000000,  0.1637714900000000,  0.5818900500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3114727100000000,  0.6637714900000000,  0.9181099500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1134673800000000,  0.8660956900000000,  0.5507314800000001 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8865326200000000,  0.3660956900000000,  0.9492685199999999 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8865326200000000,  0.1339043100000000,  0.4492685200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1134673800000000,  0.6339043100000000,  0.0507314800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0884893700000000,  0.6732964000000000,  0.3717737300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9115106300000000,  0.1732964000000000,  0.1282262700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9115106300000000,  0.3267036000000000,  0.6282262700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0884893700000000,  0.8267036000000000,  0.8717737300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4660204300000000,  0.8493225900000000,  0.8573162400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5339795700000000,  0.3493225900000000,  0.6426837600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5339795700000000,  0.1506774100000000,  0.1426837600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4660204300000000,  0.6506774100000000,  0.3573162400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7562162000000000,  0.8759168500000000,  0.9950971600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2437838000000000,  0.3759168500000000,  0.5049028400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2437838000000000,  0.1240831500000000,  0.0049028400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7562162000000000,  0.6240831500000000,  0.4950971600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6539818500000000,  0.6568915600000000,  0.8753219600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3460181500000000,  0.1568915600000000,  0.6246780400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3460181500000000,  0.3431084400000000,  0.1246780400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6539818500000000,  0.8431084400000000,  0.3753219600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6581643500000000,  0.8586460900000000,  0.7147311700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3418356500000000,  0.3586460900000000,  0.7852688300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3418356500000000,  0.1413539100000000,  0.2852688300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6581643500000000,  0.6413539100000000,  0.2147311700000000 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.8841742299999999,  0.8433309700000000,  0.6276572400000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.1158257700000000,  0.3433309700000000,  0.8723427600000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.1158257700000000,  0.1566690300000000,  0.3723427600000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.8841742299999999,  0.6566690300000000,  0.1276572400000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.7590365800000000,  0.5045518300000000,  0.7255420100000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.2409634200000000,  0.0045518300000000,  0.7744579900000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.2409634200000000,  0.4954481700000000,  0.2744579900000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.7590365800000000,  0.9954481700000000,  0.2255420100000000 ]
  mass: 22.989769
- symbol: S  # 49
  coordinates: [  0.1332756400000000,  0.8204607600000000,  0.4041518900000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8667243600000000,  0.3204607600000000,  0.0958481100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.8667243600000000,  0.1795392400000000,  0.5958481100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.1332756400000000,  0.6795392400000000,  0.9041518900000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.6386722200000000,  0.6907043400000000,  0.3594358000000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.3613277800000000,  0.1907043400000000,  0.1405642000000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3613277800000000,  0.3092956600000000,  0.6405642000000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.6386722200000000,  0.8092956600000000,  0.8594358000000000 ]
  mass: 32.065000
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

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