# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e588ff0-5e9d-42da-9523-9a1bb2979361/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ca7NbSi4O17F / Pc (7) / materials id 542863](https://mdr.nims.go.jp/datasets/9e85a22b-8cc0-47b8-9b3d-527fb11718e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  68</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ca Nb Si O F   1.0     7.3675763400000003    0.0000000000000000   -0.0102853300000000     0.0000000000000000   10.4004341700000005    0.0000000000000000    -3.6287075500000001    0.0000000000000000   10.1965712400000008 Ca Nb Si O F  14   2   8  34   2Direct   0.4825984600000000  0.3537112700000000  0.9332183300000000   0.4825984600000000  0.6462887300000000  0.4332183300000000   0.9744572800000000  0.3332491000000000  0.9187841400000000   0.9744572800000000  0.6667509000000000  0.4187841400000000   0.6875048600000000  0.6192110500000000  0.8079833700000000   0.6875048600000000  0.3807889500000000  0.3079833700000000   0.1745242300000000  0.6296606700000000  0.8309105000000000   0.1745242300000000  0.3703393300000000  0.3309105000000000   0.3594477600000000  0.8637924700000000  0.6571545700000000   0.3594477600000000  0.1362075300000000  0.1571545700000000   0.5504244800000000  0.1634561200000000  0.5715047600000001   0.5504244800000000  0.8365438800000000  0.0715047600000000   0.0400863700000000  0.1533071300000000  0.5609031799999999   0.0400863700000000  0.8466928700000000  0.0609031800000000   0.8618825000000000  0.8605500400000000  0.6812269900000000   0.8618825000000000  0.1394499600000000  0.1812269900000000   0.6548386400000000  0.9311784700000000  0.3592604400000000   0.6548386400000000  0.0688215300000000  0.8592604400000000   0.2367285200000000  0.9444499000000000  0.3774461600000000   0.2367285200000000  0.0555501000000000  0.8774461600000000   0.3519735000000000  0.4453302800000000  0.6169500400000000   0.3519735000000000  0.5546697199999999  0.1169500400000000   0.7924377400000000  0.4413220200000000  0.6074281400000000   0.7924377400000000  0.5586779800000000  0.1074281400000000   0.7817162900000000  0.9885615300000000  0.5036824600000001   0.7817162900000000  0.0114384700000000  0.0036824600000000   0.2675747000000000  0.0299939800000000  0.5093917400000000   0.2675747000000000  0.9700060200000000  0.0093917400000000   0.6787943700000000  0.0035644700000000  0.2309038100000000   0.6787943700000000  0.9964355300000000  0.7309038100000000   0.0595057500000000  0.9850677700000000  0.2460028200000000   0.0595057500000000  0.0149322300000000  0.7460028200000000   0.6718786400000001  0.7779524400000000  0.3424607100000000   0.6718786400000001  0.2220475600000000  0.8424607100000000   0.2348549700000000  0.7946174600000000  0.4166312800000000   0.2348549700000000  0.2053825400000000  0.9166312800000000   0.3710939100000000  0.4973779700000000  0.7621883200000000   0.3710939100000000  0.5026220300000002  0.2621883200000000   0.9268779300000000  0.4945179200000000  0.7493348900000000   0.9268779300000000  0.5054820799999999  0.2493348900000000   0.2287463800000000  0.5332767800000000  0.4939361600000000   0.2287463800000000  0.4667232200000000  0.9939361600000000   0.7850034299999999  0.5228852500000001  0.4775606200000000   0.7850034299999999  0.4771147500000000  0.9775606200000000   0.2978240500000000  0.2949792100000000  0.5816332300000000   0.2978240500000000  0.7050207900000001  0.0816332300000000   0.8122685100000000  0.2885642700000000  0.5845884200000000   0.8122685100000000  0.7114357300000000  0.0845884200000000   0.0493724200000000  0.7697900000000000  0.6303072100000000   0.0493724200000000  0.2302100000000000  0.1303072100000000   0.6284532700000001  0.7616076000000001  0.6228837199999999   0.6284532700000001  0.2383924000000000  0.1228837200000000   0.9362085099999999  0.7789917200000001  0.8469120200000000   0.9362085099999999  0.2210082800000000  0.3469120200000000   0.4258386100000000  0.9747316400000000  0.3312975800000000   0.4258386100000000  0.0252683600000000  0.8312975800000000   0.5744695300000000  0.4720652800000000  0.6150942699999999   0.5744695300000000  0.5279347200000000  0.1150942700000000   0.4551144700000000  0.7521123800000000  0.8520201400000000   0.4551144700000000  0.2478876200000000  0.3520201400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000