Materials id 24438 / K2MgH12(SO7)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-24438-band.png

Phonon DOS

../../_images/mp-24438-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24438-tprops.png

POSCAR.yaml

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

lattice:
- [     6.1468577700000004,     0.0000000000000000,     0.0322633400000000 ] # a
- [     0.0000000000000000,    12.0952337799999992,     0.0000000000000000 ] # b
- [    -2.2120256299999999,     0.0000000000000000,     8.6980154499999998 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.6583787500000000,  0.5607241300000000,  0.6103340100000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.3416212500000000,  0.0607241300000000,  0.8896659900000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.3416212500000000,  0.4392758700000000,  0.3896659900000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.6583787500000000,  0.9392758700000000,  0.1103340100000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.3355995100000000,  0.3537033400000000,  0.5245569800000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.6644004900000000,  0.8537033400000000,  0.9754430200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.6644004900000000,  0.6462966600000000,  0.4754430200000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.3355995100000000,  0.1462966600000000,  0.0245569800000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.0847320800000000,  0.3985563300000000,  0.7746747800000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.9152679200000000,  0.8985563300000000,  0.7253252200000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.0125241600000000,  0.3057995000000000,  0.6459270400000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.9874758400000000,  0.8057995000000000,  0.8540729600000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.9874758400000000,  0.6942005000000000,  0.3540729600000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.0125241600000000,  0.1942005000000000,  0.1459270400000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.3245005000000000,  0.5866764700000000,  0.7221523700000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.6754995000000000,  0.0866764700000000,  0.7778476300000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.6754995000000000,  0.4133235300000000,  0.2778476300000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.3245005000000000,  0.9133235300000000,  0.2221523700000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.0867222400000000,  0.6247815400000000,  0.7520886300000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.9132777600000000,  0.1247815400000000,  0.7479113700000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.9132777600000000,  0.3752184600000000,  0.2479113700000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.0867222400000000,  0.8752184600000000,  0.2520886300000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.9152679200000000,  0.6014436700000000,  0.2253252200000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.0847320800000000,  0.1014436700000000,  0.2746747800000000 ]
  mass: 1.007940
- symbol: O  # 25
  coordinates: [  0.2519492200000000,  0.4242448800000000,  0.9420594700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2519492200000000,  0.0757551200000000,  0.4420594700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1683380800000000,  0.8897534700000000,  0.1707660300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8316619200000001,  0.3897534700000000,  0.3292339700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8316619200000001,  0.1102465300000000,  0.8292339700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1683380800000000,  0.6102465300000000,  0.6707660300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0213419800000000,  0.8832767900000000,  0.8275652800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7480507800000000,  0.9242448800000000,  0.5579405300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9786580200000000,  0.1167232100000000,  0.1724347200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0213419800000000,  0.6167232100000000,  0.3275652800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7064145800000000,  0.9306068700000000,  0.0124128700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2935854200000000,  0.4306068700000000,  0.4875871300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2935854200000000,  0.0693931300000000,  0.9875871300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7064145800000000,  0.5693931300000000,  0.5124128700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9412546000000001,  0.6709885400000000,  0.8871617800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0587454000000000,  0.1709885400000000,  0.6128382200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0587454000000000,  0.3290114600000000,  0.1128382200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9412546000000001,  0.8290114600000000,  0.3871617800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5713588300000000,  0.7332399200000000,  0.9073092699999999 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4286411700000000,  0.2332399200000000,  0.5926907300000001 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4286411700000000,  0.2667600800000000,  0.0926907300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5713588300000000,  0.7667600800000000,  0.4073092700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9786580200000000,  0.3832767900000000,  0.6724347200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3931883900000000,  0.0591919700000000,  0.7163609800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3931883900000000,  0.4408080300000000,  0.2163609800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6068116099999999,  0.9408080300000000,  0.2836390200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7480507800000000,  0.5757551200000000,  0.0579405300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6068116099999999,  0.5591919700000000,  0.7836390200000000 ]
  mass: 15.999400
- symbol: Mg # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 54
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: S  # 55
  coordinates: [  0.2812476800000000,  0.1350732200000000,  0.5896085900000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.7187523200000000,  0.8649267800000000,  0.4103914100000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.2812476800000000,  0.3649267800000000,  0.0896085900000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.7187523200000000,  0.6350732200000000,  0.9103914100000000 ]
  mass: 32.065000
- symbol: K  # 59
  coordinates: [  0.6659514400000000,  0.1598326800000000,  0.3653928900000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.3340485600000000,  0.6598326799999999,  0.1346071100000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.3340485600000000,  0.8401673200000001,  0.6346071100000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.6659514400000000,  0.3401673200000000,  0.8653928900000000 ]
  mass: 39.098300
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

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