Materials id 542863 / Ca7NbSi4O17F / Pc (7)¶
- Date page updated: 2018-4-17
- Space group type: Pc (7) / P -2yc
- Number of formula units (Z): 2
- Phonon raw data:
mp-542863-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-542863/
Phonon band structure¶
Phonon DOS¶
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.
