Materials id 23787 / Na2ZnH8(SO6)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-23787-band.png

Phonon DOS

../../_images/mp-23787-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23787-tprops.png

POSCAR.yaml

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

lattice:
- [     5.4606515900000003,     0.0000000000000000,    -0.0097458100000000 ] # a
- [     0.0000000000000000,     8.2446456700000006,     0.0000000000000000 ] # b
- [    -1.8062353300000000,     0.0000000000000000,    10.8475086600000008 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.2405390600000000,  0.7270543300000000,  0.0057791200000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.7594609400000000,  0.2270543300000000,  0.4942208800000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.7594609400000000,  0.2729456700000000,  0.9942208800000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.2405390600000000,  0.7729456700000000,  0.5057791200000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.3314315900000000,  0.8023234100000000,  0.1362653800000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.6685684100000000,  0.3023234100000000,  0.3637346200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.6685684100000000,  0.1976765900000000,  0.8637346200000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.3314315900000000,  0.6976765900000000,  0.6362653800000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.7780093100000000,  0.1379029300000000,  0.1566674300000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.2219906900000000,  0.6379029300000000,  0.3433325700000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.7627226800000000,  0.9433656600000000,  0.1823004700000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.2372773200000000,  0.4433656600000000,  0.3176995300000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.2372773200000000,  0.0566343400000000,  0.8176995300000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.7627226800000000,  0.5566343400000000,  0.6823004700000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.2219906900000000,  0.8620970700000000,  0.8433325699999999 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.7780093100000000,  0.3620970700000000,  0.6566674300000001 ]
  mass: 1.007940
- symbol: O  # 17
  coordinates: [  0.2264711400000000,  0.0805163300000000,  0.5793127200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7735288600000000,  0.9194836700000000,  0.4206872800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6763621500000000,  0.8697828800000000,  0.9211425100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2264711400000000,  0.4194836700000000,  0.0793127200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3236378500000000,  0.1302171200000000,  0.0788574900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6763621500000000,  0.6302171200000000,  0.4211425100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3453760400000000,  0.6767337900000000,  0.8696810400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6546239600000000,  0.1767337900000000,  0.6303189600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6546239600000000,  0.3232662100000000,  0.1303189600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3453760400000000,  0.8232662100000000,  0.3696810400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1238718400000000,  0.9657698800000000,  0.8350950600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8761281600000000,  0.4657698800000000,  0.6649049400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8761281600000000,  0.0342301200000000,  0.1649049400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1238718400000000,  0.5342301200000000,  0.3350950600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1775027900000000,  0.7148798100000000,  0.5743312600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8224972100000000,  0.2148798100000000,  0.9256687400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8224972100000000,  0.2851201900000000,  0.4256687400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1775027900000000,  0.7851201900000000,  0.0743312600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6308856000000000,  0.7802724900000000,  0.2266159100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3691144000000000,  0.2802724900000000,  0.2733840900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3691144000000000,  0.2197275100000000,  0.7733840900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6308856000000000,  0.7197275100000000,  0.7266159100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3236378500000000,  0.3697828800000000,  0.5788574900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7735288600000000,  0.5805163300000000,  0.9206872800000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.1164049200000000,  0.0762483900000000,  0.3633462600000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.8835950800000000,  0.9237516099999999,  0.6366537400000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.1164049200000000,  0.4237516100000000,  0.8633462600000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.8835950800000000,  0.5762483900000001,  0.1366537400000000 ]
  mass: 22.989769
- symbol: S  # 45
  coordinates: [  0.6132894400000000,  0.7891240800000000,  0.3617382500000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.3867105600000000,  0.2891240800000000,  0.1382617500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.3867105600000000,  0.2108759200000000,  0.6382617500000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6132894400000000,  0.7108759200000000,  0.8617382500000000 ]
  mass: 32.065000
- symbol: Zn # 49
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  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

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