Materials id 542863 / Ca7NbSi4O17F / Pc (7)

Phonon band structure

../../_images/mp-542863-band.png

Phonon DOS

../../_images/mp-542863-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542863-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3675763400000003,     0.0000000000000000,    -0.0102853300000000 ] # a
- [     0.0000000000000000,    10.4004341700000005,     0.0000000000000000 ] # b
- [    -3.6287075500000001,     0.0000000000000000,    10.1965712400000008 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.4825984600000000,  0.3537112700000000,  0.9332183300000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.4825984600000000,  0.6462887300000000,  0.4332183300000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.9744572800000000,  0.3332491000000000,  0.9187841400000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.9744572800000000,  0.6667509000000000,  0.4187841400000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.6875048600000000,  0.6192110500000000,  0.8079833700000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.6875048600000000,  0.3807889500000000,  0.3079833700000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.1745242300000000,  0.6296606700000000,  0.8309105000000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.1745242300000000,  0.3703393300000000,  0.3309105000000000 ]
  mass: 40.078000
- symbol: Ca # 9
  coordinates: [  0.3594477600000000,  0.8637924700000000,  0.6571545700000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.3594477600000000,  0.1362075300000000,  0.1571545700000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.5504244800000000,  0.1634561200000000,  0.5715047599999999 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.5504244800000000,  0.8365438800000000,  0.0715047600000000 ]
  mass: 40.078000
- symbol: Ca # 13
  coordinates: [  0.0400863700000000,  0.1533071300000000,  0.5609031799999999 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.0400863700000000,  0.8466928700000000,  0.0609031800000000 ]
  mass: 40.078000
- symbol: Nb # 15
  coordinates: [  0.8618825000000000,  0.8605500400000000,  0.6812269900000000 ]
  mass: 92.906380
- symbol: Nb # 16
  coordinates: [  0.8618825000000000,  0.1394499600000000,  0.1812269900000000 ]
  mass: 92.906380
- symbol: Si # 17
  coordinates: [  0.6548386400000000,  0.9311784700000000,  0.3592604400000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.6548386400000000,  0.0688215300000000,  0.8592604400000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.2367285200000000,  0.9444499000000000,  0.3774461600000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.2367285200000000,  0.0555501000000000,  0.8774461600000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.3519735000000000,  0.4453302800000000,  0.6169500400000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.3519735000000000,  0.5546697200000000,  0.1169500400000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.7924377400000000,  0.4413220200000000,  0.6074281400000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.7924377400000000,  0.5586779800000000,  0.1074281400000000 ]
  mass: 28.085500
- symbol: O  # 25
  coordinates: [  0.7817162900000000,  0.9885615300000000,  0.5036824600000001 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7817162900000000,  0.0114384700000000,  0.0036824600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2675747000000000,  0.0299939800000000,  0.5093917400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2675747000000000,  0.9700060200000000,  0.0093917400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6787943700000000,  0.0035644700000000,  0.2309038100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6787943700000000,  0.9964355300000000,  0.7309038100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0595057500000000,  0.9850677700000000,  0.2460028200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0595057500000000,  0.0149322300000000,  0.7460028200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6718786400000000,  0.7779524400000000,  0.3424607100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6718786400000000,  0.2220475600000000,  0.8424607100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2348549700000000,  0.7946174600000000,  0.4166312800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2348549700000000,  0.2053825400000000,  0.9166312800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3710939100000000,  0.4973779700000000,  0.7621883200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3710939100000000,  0.5026220300000001,  0.2621883200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9268779300000000,  0.4945179200000000,  0.7493348900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9268779300000000,  0.5054820799999999,  0.2493348900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2287463800000000,  0.5332767800000000,  0.4939361600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2287463800000000,  0.4667232200000000,  0.9939361600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7850034299999999,  0.5228852500000000,  0.4775606200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7850034299999999,  0.4771147500000000,  0.9775606200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2978240500000000,  0.2949792100000000,  0.5816332300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2978240500000000,  0.7050207900000000,  0.0816332300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8122685100000000,  0.2885642700000000,  0.5845884200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8122685100000000,  0.7114357300000000,  0.0845884200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0493724200000000,  0.7697900000000000,  0.6303072100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0493724200000000,  0.2302100000000000,  0.1303072100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6284532700000000,  0.7616076000000001,  0.6228837200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6284532700000000,  0.2383924000000000,  0.1228837200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9362085100000000,  0.7789917200000001,  0.8469120200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9362085100000000,  0.2210082800000000,  0.3469120200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4258386100000000,  0.9747316400000000,  0.3312975800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4258386100000000,  0.0252683600000000,  0.8312975800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5744695300000000,  0.4720652800000000,  0.6150942700000001 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5744695300000000,  0.5279347200000000,  0.1150942700000000 ]
  mass: 15.999400
- symbol: F  # 59
  coordinates: [  0.4551144700000000,  0.7521123800000000,  0.8520201400000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.4551144700000000,  0.2478876200000000,  0.3520201400000000 ]
  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

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