Materials id 558427 / Na6Mg(SO4)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-558427-band.png

Phonon DOS

../../_images/mp-558427-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558427-tprops.png

POSCAR.yaml

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

lattice:
- [     9.8009750899999997,     0.0000000000000000,     0.0141517100000000 ] # a
- [     0.0000000000000000,     9.1899842899999999,     0.0000000000000000 ] # b
- [    -3.2752722099999998,     0.0000000000000000,     7.5030597099999996 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.8888138200000000,  0.8637997500000000,  0.3174812000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.4482265400000000,  0.8485315700000000,  0.0880712300000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.4482265400000000,  0.6514684300000000,  0.5880712299999999 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5517734600000000,  0.1514684300000000,  0.9119287700000001 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3117431200000000,  0.9848363400000000,  0.4666874800000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.8888138200000000,  0.6362002500000000,  0.8174812000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.1111861800000000,  0.1362002500000000,  0.6825188000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6882568800000000,  0.0151636600000000,  0.5333125200000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.1111861800000000,  0.3637997500000000,  0.1825188000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.3117431200000000,  0.5151636600000000,  0.9666874800000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.6882568800000000,  0.4848363400000000,  0.0333125200000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.5517734600000000,  0.3485315700000000,  0.4119287700000000 ]
  mass: 22.989769
- symbol: Mg # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 14
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: S  # 15
  coordinates: [  0.8601488400000000,  0.3058007800000000,  0.7767255700000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.8601488400000000,  0.1941992200000000,  0.2767255700000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.6618484000000000,  0.6474948100000000,  0.3452431300000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.1398511600000000,  0.6941992200000000,  0.2232744300000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.3381516000000000,  0.1474948100000000,  0.1547568700000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.1398511600000000,  0.8058007800000000,  0.7232744300000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.3381516000000000,  0.3525051900000000,  0.6547568700000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.6618484000000000,  0.8525051900000000,  0.8452431300000000 ]
  mass: 32.065000
- symbol: O  # 23
  coordinates: [  0.5362643499999999,  0.8963899100000000,  0.6778711500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7099722000000001,  0.2563820700000000,  0.1814831000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5362643499999999,  0.6036100900000000,  0.1778711500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4637356500000000,  0.3963899100000000,  0.8221288500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3547643700000000,  0.4168056600000000,  0.4987730000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7099722000000001,  0.2436179300000000,  0.6814831000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8017577100000000,  0.5939380600000000,  0.3313236700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9040383500000000,  0.1029411900000000,  0.1561814900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0959616500000000,  0.8970588100000000,  0.8438185100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9040383500000000,  0.3970588100000000,  0.6561814900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0959616500000000,  0.6029411900000000,  0.3438185100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4637356500000000,  0.1036100900000000,  0.3221288500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1982422900000000,  0.4060619400000000,  0.6686763300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2900278000000000,  0.7436179300000000,  0.8185169000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9711431500000000,  0.1848908500000000,  0.8451231900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6452356299999999,  0.5831943400000000,  0.5012270000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6452356299999999,  0.9168056600000000,  0.0012270000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8017577100000000,  0.9060619400000000,  0.8313236700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8654862900000000,  0.1031425600000000,  0.4287165800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6688416100000000,  0.6915445600000000,  0.8590524000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8654862900000000,  0.3968574400000000,  0.9287165800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6688416100000000,  0.8084554400000000,  0.3590524000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3547643700000000,  0.0831943400000000,  0.9987730000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2900278000000000,  0.7563820700000000,  0.3185169000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1982422900000000,  0.0939380600000000,  0.1686763300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1345137100000000,  0.8968574400000000,  0.5712834200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3311583900000000,  0.3084554400000000,  0.1409476000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0288568500000000,  0.8151091499999999,  0.1548768100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0288568500000000,  0.6848908500000001,  0.6548768100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1345137100000000,  0.6031425600000000,  0.0712834200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9711431500000000,  0.3151091500000000,  0.3451231900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3311583900000000,  0.1915445600000000,  0.6409476000000000 ]
  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

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.

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