Materials id 560937 / Na3Si3SnO9F / C2/m (12)

Phonon band structure

../../_images/mp-560937-band.png

Phonon DOS

../../_images/mp-560937-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560937-tprops.png

POSCAR.yaml

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

lattice:
- [    10.6105996800000000,     0.0000000000000000,    -0.0097550100000000 ] # a
- [     0.0000000000000000,    14.0451431899999992,     0.0000000000000000 ] # b
- [    -2.4258350300000000,     0.0000000000000000,     6.0857601499999996 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.0123246500000000,  0.5000000000000000,  0.2626067700000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.7579459400000000,  0.6353216300000000,  0.9210141300000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.7579459400000000,  0.3646783700000000,  0.9210141300000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.9876753500000000,  0.5000000000000000,  0.7373932300000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.2420540600000000,  0.3646783700000000,  0.0789858700000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.2420540600000000,  0.6353216300000000,  0.0789858700000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.5123246500000000,  0.0000000000000000,  0.2626067700000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.2579459400000000,  0.1353216300000000,  0.9210141300000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.2579459400000000,  0.8646783700000000,  0.9210141300000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.4876753500000000,  0.0000000000000000,  0.7373932300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7420540600000000,  0.8646783700000000,  0.0789858700000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.7420540600000000,  0.1353216300000000,  0.0789858700000000 ]
  mass: 22.989769
- symbol: Si # 13
  coordinates: [  0.2972042400000000,  0.6107874900000000,  0.6007864900000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.7027957600000000,  0.6107874900000000,  0.3992135100000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.7027957600000000,  0.3892125100000000,  0.3992135100000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.0000000000000000,  0.2142060200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.0000000000000000,  0.7857939800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.2972042400000000,  0.3892125100000000,  0.6007864900000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.7972042400000000,  0.1107874900000000,  0.6007864900000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.2027957600000000,  0.1107874900000000,  0.3992135100000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.2027957600000000,  0.8892125100000000,  0.3992135100000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.5000000000000000,  0.7142060200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.5000000000000000,  0.2857939800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.7972042400000000,  0.8892125100000000,  0.6007864900000000 ]
  mass: 28.085500
- symbol: Sn # 25
  coordinates: [  0.0000000000000000,  0.2757633600000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 26
  coordinates: [  0.0000000000000000,  0.7242366400000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 27
  coordinates: [  0.5000000000000000,  0.7757633600000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 28
  coordinates: [  0.5000000000000000,  0.2242366400000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: O  # 29
  coordinates: [  0.0515904700000000,  0.7227625600000001,  0.8388553200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1288982000000000,  0.8542245400000000,  0.1403441600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1288982000000000,  0.1457754600000000,  0.1403441600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8711018000000000,  0.1457754600000000,  0.8596558399999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8499896000000000,  0.1754765600000000,  0.4434293400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9484095299999999,  0.7227625600000001,  0.1611446800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8661802000000000,  0.3859828600000000,  0.4643048000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8661802000000000,  0.6140171400000000,  0.4643048000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1338198000000000,  0.3859828600000000,  0.5356952000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0515904700000000,  0.2772374400000000,  0.8388553200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1500104000000000,  0.8245234400000000,  0.5565706600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6590969600000000,  0.5000000000000000,  0.4098052500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1500104000000000,  0.1754765600000000,  0.5565706600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1338198000000000,  0.6140171400000000,  0.5356952000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8499896000000000,  0.8245234400000000,  0.4434293400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9484095299999999,  0.2772374400000000,  0.1611446800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8711018000000000,  0.8542245400000000,  0.8596558399999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3409030400000000,  0.5000000000000000,  0.5901947500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5515904700000001,  0.2227625600000000,  0.8388553200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6288982000000000,  0.3542245400000000,  0.1403441600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6288982000000000,  0.6457754600000000,  0.1403441600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3711018000000000,  0.6457754600000000,  0.8596558399999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3499896000000000,  0.6754765600000000,  0.4434293400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4484095300000000,  0.2227625600000000,  0.1611446800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3661802000000000,  0.8859828600000000,  0.4643048000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3661802000000000,  0.1140171400000000,  0.4643048000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6338198000000000,  0.8859828600000000,  0.5356952000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5515904700000001,  0.7772374399999999,  0.8388553200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6500104000000000,  0.3245234400000000,  0.5565706600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1590969600000000,  0.0000000000000000,  0.4098052500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6500104000000000,  0.6754765600000000,  0.5565706600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6338198000000000,  0.1140171400000000,  0.5356952000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3499896000000000,  0.3245234400000000,  0.4434293400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4484095300000000,  0.7772374399999999,  0.1611446800000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3711018000000000,  0.3542245400000000,  0.8596558399999999 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8409030400000000,  0.0000000000000000,  0.5901947500000000 ]
  mass: 15.999400
- symbol: F  # 65
  coordinates: [  0.8511149099999999,  0.5000000000000000,  0.9321695900000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.1488850900000000,  0.5000000000000000,  0.0678304100000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.3511149100000000,  0.0000000000000000,  0.9321695900000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.6488850900000001,  0.0000000000000000,  0.0678304100000000 ]
  mass: 18.998403
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68

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