Materials id 18100 / Na6Ge2Se7 / C2/c (15)

Phonon band structure

../../_images/mp-18100-band.png

Phonon DOS

../../_images/mp-18100-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18100-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3210066200000004,     0.0000000000000000,     0.0177815100000000 ] # a
- [     0.0000000000000000,    10.9017796300000001,     0.0000000000000000 ] # b
- [    -3.8318093900000001,     0.0000000000000000,    15.2771981500000003 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.3794855400000000,  0.6445623100000000,  0.9251629000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.6205144600000000,  0.6445623100000000,  0.5748371000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.6205144600000000,  0.3554376900000000,  0.0748371000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3794855400000000,  0.3554376900000000,  0.4251629000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.5000000000000000,  0.0828878400000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.5000000000000000,  0.9171121600000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.2736444100000000,  0.7788839300000000,  0.6406133700000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.7263555900000001,  0.7788839300000000,  0.8593866300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7263555900000001,  0.2211160700000000,  0.3593866300000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.2736444100000000,  0.2211160700000000,  0.1406133700000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8794855400000000,  0.1445623100000000,  0.9251629000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1205144600000000,  0.1445623100000000,  0.5748371000000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.1205144600000000,  0.8554376900000000,  0.0748371000000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.8794855400000000,  0.8554376900000000,  0.4251629000000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.0000000000000000,  0.5828878400000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.0000000000000000,  0.4171121600000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.7736444099999999,  0.2788839300000000,  0.6406133700000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.2263555900000000,  0.2788839300000000,  0.8593866300000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.2263555900000000,  0.7211160700000000,  0.3593866300000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.7736444099999999,  0.7211160700000000,  0.1406133700000000 ]
  mass: 22.989769
- symbol: Ge # 25
  coordinates: [  0.1587322000000000,  0.9174173900000000,  0.8615028600000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.8412678000000000,  0.9174173900000000,  0.6384971400000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.8412678000000000,  0.0825826100000000,  0.1384971400000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.1587322000000000,  0.0825826100000000,  0.3615028600000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.6587322000000000,  0.4174173900000000,  0.8615028600000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.3412678000000000,  0.4174173900000000,  0.6384971400000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.3412678000000000,  0.5825826100000000,  0.1384971400000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.6587322000000000,  0.5825826100000000,  0.3615028600000000 ]
  mass: 72.640000
- symbol: Se # 33
  coordinates: [  0.3791537900000000,  0.8720101200000000,  0.8201540800000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.6208462100000000,  0.8720101200000000,  0.6798459200000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.6208462100000000,  0.1279898800000000,  0.1798459200000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.3791537900000000,  0.1279898800000000,  0.3201540800000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.1952692200000000,  0.0684181400000000,  0.9724448300000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.8047307800000000,  0.0684181400000000,  0.5275551700000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.8047307800000000,  0.9315818600000000,  0.0275551700000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.1952692200000000,  0.9315818600000000,  0.4724448300000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.5494074100000000,  0.2381042500000000,  0.8978845800000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.4505925900000000,  0.2381042500000000,  0.6021154200000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.4505925900000000,  0.7618957500000000,  0.1021154200000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.5494074100000000,  0.7618957500000000,  0.3978845800000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.5000000000000000,  0.5401114700000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.5000000000000000,  0.4598885300000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.8791537900000000,  0.3720101200000000,  0.8201540800000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.1208462100000000,  0.3720101200000000,  0.6798459200000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.1208462100000000,  0.6279898800000000,  0.1798459200000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.8791537900000000,  0.6279898800000000,  0.3201540800000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.6952692200000000,  0.5684181400000000,  0.9724448300000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.3047307800000000,  0.5684181400000000,  0.5275551700000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.3047307800000000,  0.4315818600000000,  0.0275551700000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.6952692200000000,  0.4315818600000000,  0.4724448300000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.0494074100000000,  0.7381042500000000,  0.8978845800000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.9505925900000000,  0.7381042500000000,  0.6021154200000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.9505925900000000,  0.2618957500000000,  0.1021154200000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.0494074100000000,  0.2618957500000000,  0.3978845800000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.0000000000000000,  0.0401114700000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.0000000000000000,  0.9598885300000000,  0.2500000000000000 ]
  mass: 78.960000
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