Materials id 2843 / SnF2 / bdt

Phonon band structure

../../_images/mp-2843-band.png

Phonon DOS

../../_images/mp-2843-dos.png

Thermal properties at constant volume

../../_images/mp-2843-tprops.png

POSCAR.yaml

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

lattice:
- [    12.7011767300000002,     0.0000000000000000,    -0.0129277000000000 ] # a
- [     0.0000000000000000,     4.9173306700000001,     0.0000000000000000 ] # b
- [    -4.2067648999999996,     0.0000000000000000,    13.1615297000000009 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.4599618300000000,  0.6552404500000000,  0.4151356200000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.5400381700000000,  0.6552404500000000,  0.0848643800000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.5400381700000000,  0.3447595500000000,  0.5848643800000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.4599618300000000,  0.3447595500000000,  0.9151356200000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.6734235100000000,  0.1543673000000000,  0.0396098700000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.8265764900000000,  0.6543673000000000,  0.4603901300000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.3265764900000000,  0.8456327000000000,  0.9603901300000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.1734235100000000,  0.3456327000000000,  0.5396098700000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.2463185700000000,  0.2129635000000000,  0.8033937799999999 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.2536814300000000,  0.7129635000000000,  0.6966062200000001 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.7536814300000000,  0.7870365000000000,  0.1966062200000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.7463185700000000,  0.2870365000000000,  0.3033937800000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.3867905200000000,  0.2123616400000000,  0.6783403300000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.6132094800000000,  0.2123616400000000,  0.8216596700000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.6132094800000000,  0.7876383600000000,  0.3216596700000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.3867905200000000,  0.7876383600000000,  0.1783403300000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.9599618300000000,  0.1552404500000000,  0.4151356200000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.0400381700000000,  0.1552404500000000,  0.0848643800000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.0400381700000000,  0.8447595500000000,  0.5848643800000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.9599618300000000,  0.8447595500000000,  0.9151356200000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.1734235100000000,  0.6543673000000000,  0.0396098700000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.3265764900000000,  0.1543673000000000,  0.4603901300000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.8265764900000000,  0.3456327000000000,  0.9603901300000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.6734235100000000,  0.8456327000000000,  0.5396098700000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7463185700000000,  0.7129635000000000,  0.8033937799999999 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.7536814300000000,  0.2129635000000000,  0.6966062200000001 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.2536814300000000,  0.2870365000000000,  0.1966062200000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2463185700000000,  0.7870365000000000,  0.3033937800000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.8867905200000000,  0.7123616400000000,  0.6783403300000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.1132094800000000,  0.7123616400000000,  0.8216596700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.1132094800000000,  0.2876383600000000,  0.3216596700000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.8867905200000000,  0.2876383600000000,  0.1783403300000000 ]
  mass: 18.998403
- symbol: Sn # 33
  coordinates: [  0.6133579600000000,  0.0232595200000000,  0.1844283800000000 ]
  mass: 118.710000
- symbol: Sn # 34
  coordinates: [  0.8866420400000000,  0.5232595200000000,  0.3155716200000000 ]
  mass: 118.710000
- symbol: Sn # 35
  coordinates: [  0.3866420400000000,  0.9767404800000000,  0.8155716200000001 ]
  mass: 118.710000
- symbol: Sn # 36
  coordinates: [  0.1133579600000000,  0.4767404800000000,  0.6844283799999999 ]
  mass: 118.710000
- symbol: Sn # 37
  coordinates: [  0.3699336600000000,  0.5007666000000000,  0.0582142600000000 ]
  mass: 118.710000
- symbol: Sn # 38
  coordinates: [  0.6300663399999999,  0.5007666000000000,  0.4417857400000000 ]
  mass: 118.710000
- symbol: Sn # 39
  coordinates: [  0.6300663399999999,  0.4992334000000000,  0.9417857400000000 ]
  mass: 118.710000
- symbol: Sn # 40
  coordinates: [  0.3699336600000000,  0.4992334000000000,  0.5582142600000000 ]
  mass: 118.710000
- symbol: Sn # 41
  coordinates: [  0.1133579600000000,  0.5232595200000000,  0.1844283800000000 ]
  mass: 118.710000
- symbol: Sn # 42
  coordinates: [  0.3866420400000000,  0.0232595200000000,  0.3155716200000000 ]
  mass: 118.710000
- symbol: Sn # 43
  coordinates: [  0.8866420400000000,  0.4767404800000000,  0.8155716200000001 ]
  mass: 118.710000
- symbol: Sn # 44
  coordinates: [  0.6133579600000000,  0.9767404800000000,  0.6844283799999999 ]
  mass: 118.710000
- symbol: Sn # 45
  coordinates: [  0.8699336600000001,  0.0007666000000000,  0.0582142600000000 ]
  mass: 118.710000
- symbol: Sn # 46
  coordinates: [  0.1300663400000000,  0.0007666000000000,  0.4417857400000000 ]
  mass: 118.710000
- symbol: Sn # 47
  coordinates: [  0.1300663400000000,  0.9992334000000000,  0.9417857400000000 ]
  mass: 118.710000
- symbol: Sn # 48
  coordinates: [  0.8699336600000001,  0.9992334000000000,  0.5582142600000000 ]
  mass: 118.710000
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

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