Materials id 6663 / NaLiGe4O9 / Pca2_1 (29)

Phonon band structure

../../_images/mp-6663-band.png

Phonon DOS

../../_images/mp-6663-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6663-tprops.png

POSCAR.yaml

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

lattice:
- [    15.9198663499999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     4.6975882499999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.3433748800000007 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.2640313500000000,  0.4607870300000000,  0.2662983500000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.7359686500000000,  0.5392129700000000,  0.7662983500000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.7640313500000000,  0.5392129700000000,  0.2662983500000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.2359686500000000,  0.4607870300000000,  0.7662983500000000 ]
  mass: 6.941000
- symbol: O  # 5
  coordinates: [  0.6642694300000000,  0.7351964100000000,  0.3374151800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3357305700000000,  0.2648035900000000,  0.8374151800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1642694300000000,  0.2648035900000000,  0.3374151800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8357305700000000,  0.7351964100000000,  0.8374151800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7366159900000000,  0.7349715600000000,  0.5897121400000001 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2633840100000000,  0.2650284400000000,  0.0897121400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3685581400000000,  0.8528217900000000,  0.6220876700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7633840100000000,  0.7349715600000000,  0.0897121400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5696853000000000,  0.7260949100000000,  0.5848734400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4303147000000000,  0.2739050900000000,  0.0848734400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0696853000000000,  0.2739050900000000,  0.5848734400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2366159900000000,  0.2650284400000000,  0.5897121400000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9962475500000000,  0.1592994400000000,  0.2620639400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0037524500000000,  0.8407005600000000,  0.7620639400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4962475500000000,  0.8407005600000000,  0.2620639400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5037524500000000,  0.1592994400000000,  0.7620639400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1437007900000000,  0.1747143800000000,  0.8659859700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8562992100000000,  0.8252856200000001,  0.3659859700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6437007900000000,  0.8252856200000001,  0.8659859700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3562992100000000,  0.1747143800000000,  0.3659859700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9286408300000000,  0.2767916000000000,  0.9137294000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0713591700000000,  0.7232084000000000,  0.4137294000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4286408300000000,  0.7232084000000000,  0.9137294000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5713591700000000,  0.2767916000000000,  0.4137294000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7591693100000000,  0.2779838000000000,  0.9147630000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2408306900000000,  0.7220162000000000,  0.4147630000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2591693100000000,  0.7220162000000000,  0.9147630000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7408306900000000,  0.2779838000000000,  0.4147630000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8361247500000000,  0.2732882500000000,  0.1639424600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1638752500000000,  0.7267117500000000,  0.6639424600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3361247500000000,  0.7267117500000000,  0.1639424600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6638752500000000,  0.2732882500000000,  0.6639424600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1314418600000000,  0.8528217900000000,  0.1220876700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8685581400000000,  0.1471782100000000,  0.6220876700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6314418600000000,  0.1471782100000000,  0.1220876700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9303147000000000,  0.7260949100000000,  0.0848734400000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.0474029800000000,  0.5256842900000001,  0.9792559600000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.4525970200000000,  0.5256842900000001,  0.4792559600000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.5474029800000000,  0.4743157100000000,  0.9792559600000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.9525970200000000,  0.4743157100000000,  0.4792559600000000 ]
  mass: 22.989769
- symbol: Ge # 45
  coordinates: [  0.5954043999999999,  0.0082311800000000,  0.2905376700000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.4045956000000000,  0.9917688200000000,  0.7905376700000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.0954044000000000,  0.9917688200000000,  0.2905376700000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.9045956000000001,  0.0082311800000000,  0.7905376700000000 ]
  mass: 72.640000
- symbol: Ge # 49
  coordinates: [  0.6540629300000000,  0.5009225000000000,  0.4995317200000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.3459370700000000,  0.4990775000000000,  0.9995317200000000 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.1540629300000000,  0.4990775000000000,  0.4995317200000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.8459370700000000,  0.5009225000000000,  0.9995317200000000 ]
  mass: 72.640000
- symbol: Ge # 53
  coordinates: [  0.5984675100000000,  0.9886934400000000,  0.7076175500000000 ]
  mass: 72.640000
- symbol: Ge # 54
  coordinates: [  0.9015324900000000,  0.9886934400000000,  0.2076175500000000 ]
  mass: 72.640000
- symbol: Ge # 55
  coordinates: [  0.0984675100000000,  0.0113065600000000,  0.7076175500000000 ]
  mass: 72.640000
- symbol: Ge # 56
  coordinates: [  0.4015324900000000,  0.0113065600000000,  0.2076175500000000 ]
  mass: 72.640000
- symbol: Ge # 57
  coordinates: [  0.2923541400000000,  0.0001579000000000,  0.5011855900000000 ]
  mass: 72.640000
- symbol: Ge # 58
  coordinates: [  0.7076458600000000,  0.9998421000000000,  0.0011855900000000 ]
  mass: 72.640000
- symbol: Ge # 59
  coordinates: [  0.7923541400000000,  0.9998421000000000,  0.5011855900000000 ]
  mass: 72.640000
- symbol: Ge # 60
  coordinates: [  0.2076458600000000,  0.0001579000000000,  0.0011855900000000 ]
  mass: 72.640000
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

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