Materials id 559135 / Na2MgH8(SO6)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-559135-band.png

Phonon DOS

../../_images/mp-559135-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559135-tprops.png

POSCAR.yaml

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

lattice:
- [     5.4425148099999996,     0.0000000000000000,     0.0017094000000000 ] # a
- [     0.0000000000000000,     8.2751800099999997,     0.0000000000000000 ] # b
- [    -1.9626588500000000,     0.0000000000000000,    10.8837454900000008 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.8844711600000000,  0.5765952700000000,  0.1365423000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.8844711600000000,  0.9234047300000000,  0.6365423000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.1155288400000000,  0.0765952700000000,  0.3634577000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.1155288400000000,  0.4234047300000000,  0.8634577000000000 ]
  mass: 22.989769
- symbol: Mg # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 6
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: H  # 7
  coordinates: [  0.7632476500000001,  0.5563291800000000,  0.6839455600000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.7575070900000000,  0.2273691700000000,  0.4936061400000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.7767350700000000,  0.1367533400000000,  0.1577385000000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.7575070900000000,  0.2726308300000000,  0.9936061400000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.2232649300000000,  0.6367533399999999,  0.3422615000000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.6638539700000000,  0.2991284800000000,  0.3627993600000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.2367523500000000,  0.4436708200000000,  0.3160544400000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.2367523500000000,  0.0563291800000000,  0.8160544400000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.2424929100000000,  0.7726308300000000,  0.5063938600000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.7632476500000001,  0.9436708200000000,  0.1839455600000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.6638539700000000,  0.2008715200000000,  0.8627993600000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.3361460300000000,  0.7991284800000000,  0.1372006400000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.3361460300000000,  0.7008715200000000,  0.6372006400000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.2424929100000000,  0.7273691700000000,  0.0063938600000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.7767350700000000,  0.3632466600000000,  0.6577385000000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.2232649300000000,  0.8632466600000001,  0.8422615000000000 ]
  mass: 1.007940
- symbol: S  # 23
  coordinates: [  0.6160587800000000,  0.7913236700000000,  0.3629022100000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.3839412200000000,  0.2086763300000000,  0.6370977900000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.6160587800000000,  0.7086763300000000,  0.8629022100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.3839412200000000,  0.2913236700000000,  0.1370977900000000 ]
  mass: 32.065000
- symbol: O  # 27
  coordinates: [  0.7720958300000000,  0.5750026100000000,  0.9200943800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3463562700000000,  0.8219015300000000,  0.3694462300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1255662200000000,  0.5333383300000000,  0.3361356500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2279041700000000,  0.0750026100000000,  0.5799056200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8744337800000000,  0.0333383300000000,  0.1638643500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6333259600000000,  0.7791824300000000,  0.2288215700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3666740400000000,  0.2208175700000000,  0.7711784300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6536437300000000,  0.3219015300000000,  0.1305537700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6536437300000000,  0.1780984700000000,  0.6305537700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3666740400000000,  0.2791824300000000,  0.2711784300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1255662200000000,  0.9666616700000000,  0.8361356500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3463562700000000,  0.6780984700000000,  0.8694462300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2279041700000000,  0.4249973900000000,  0.0799056200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7720958300000000,  0.9249973900000000,  0.4200943800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3112693500000000,  0.1361415200000000,  0.0750347200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8744337800000000,  0.4666616700000000,  0.6638643500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8178326400000000,  0.2886445600000000,  0.4267247500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6333259600000000,  0.7208175700000000,  0.7288215700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1821673600000000,  0.7886445600000000,  0.0732752500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1821673600000000,  0.7113554400000000,  0.5732752500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3112693500000000,  0.3638584800000000,  0.5750347200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6887306500000000,  0.6361415200000000,  0.4249652800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6887306500000000,  0.8638584800000000,  0.9249652800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8178326400000000,  0.2113554400000000,  0.9267247500000000 ]
  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

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