# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d1ee349-b942-4634-8777-660c8420347f/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 K3Na4Si3BF22 / Imm2 (44) / materials id 581403](https://mdr.nims.go.jp/datasets/8abe00cd-d4f0-4653-aa75-2d904b45e860)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  88</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 K Na Si B F   1.0     5.5614214100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.1940520499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2108997600000002 K Na Si B F   6   8   6   2  44Direct   0.0000000000000000  0.6265815299999999  0.7807400100000000   0.5000000000000000  0.8734184700000001  0.2807400100000000   0.0000000000000000  0.0000000000000000  0.9457692300000000   0.5000000000000000  0.1265815300000000  0.2807400100000000   0.0000000000000000  0.3734184700000000  0.7807400100000000   0.5000000000000000  0.5000000000000000  0.4457692300000000   0.0000000000000000  0.6700641199999999  0.3506393300000000   0.0000000000000000  0.8583928300000000  0.6042205000000000   0.5000000000000000  0.6416071700000000  0.1042205000000000   0.5000000000000000  0.8299358800000000  0.8506393300000000   0.5000000000000000  0.1700641200000000  0.8506393300000000   0.5000000000000000  0.3583928300000000  0.1042205000000000   0.0000000000000000  0.1416071700000000  0.6042205000000000   0.0000000000000000  0.3299358800000000  0.3506393300000000   0.5000000000000000  0.7146409000000000  0.5166937000000000   0.0000000000000000  0.5000000000000000  0.2083407000000000   0.0000000000000000  0.7853591000000000  0.0166937000000000   0.0000000000000000  0.2146409000000000  0.0166937000000000   0.5000000000000000  0.0000000000000000  0.7083406999999999   0.5000000000000000  0.2853591000000000  0.5166937000000000   0.5000000000000000  0.5000000000000000  0.8148592900000000   0.0000000000000000  0.0000000000000000  0.3148592900000000   0.2819638800000000  0.7838712000000000  0.4967537200000000   0.2162551800000000  0.5710801500000000  0.2145280100000000   0.7819686200000000  0.8549968900000000  0.0300238900000000   0.7180313800000000  0.6450031100000000  0.5300238900000001   0.2837448200000000  0.9289198500000000  0.7145280100000000   0.5000000000000000  0.7270077600000000  0.6986703400000001   0.2819686200000000  0.6450031100000000  0.5300238900000001   0.2180313800000000  0.8549968900000000  0.0300238900000000   0.5000000000000000  0.0000000000000000  0.8943606900000000   0.5000000000000000  0.5676652200000001  0.9001833000000000   0.0000000000000000  0.9323347800000000  0.4001833000000000   0.7926549300000000  0.0000000000000000  0.2254983400000000   0.0000000000000000  0.5000000000000000  0.0265753400000000   0.7180361200000001  0.7838712000000000  0.4967537200000000   0.7162551800000000  0.9289198500000000  0.7145280100000000   0.2180361200000000  0.7161288000000000  0.9967537200000000   0.2073450700000000  0.0000000000000000  0.2254983400000000   0.0000000000000000  0.7966631900000000  0.8307259400000000   0.7819638799999999  0.7161288000000000  0.9967537200000000   0.5000000000000000  0.7033368099999999  0.3307259400000000   0.0000000000000000  0.7729922400000000  0.1986703400000000   0.7837448200000000  0.5710801500000000  0.2145280100000000   0.7819638799999999  0.2838712000000000  0.9967537200000000   0.7162551800000000  0.0710801500000000  0.7145280100000000   0.2819686200000000  0.3549968900000000  0.5300238900000001   0.2180313800000000  0.1450031100000000  0.0300238900000000   0.7837448200000000  0.4289198500000000  0.2145280100000000   0.0000000000000000  0.2270077600000000  0.1986703400000000   0.7819686200000000  0.1450031100000000  0.0300238900000000   0.7180313800000000  0.3549968900000000  0.5300238900000001   0.0000000000000000  0.5000000000000000  0.3943606900000000   0.0000000000000000  0.0676652200000000  0.4001833000000000   0.5000000000000000  0.4323347800000000  0.9001833000000000   0.2926549300000000  0.5000000000000000  0.7254983400000000   0.5000000000000000  0.0000000000000000  0.5265753399999999   0.2180361200000000  0.2838712000000000  0.9967537200000000   0.2162551800000000  0.4289198500000000  0.2145280100000000   0.7180361200000001  0.2161288000000000  0.4967537200000000   0.7073450700000000  0.5000000000000000  0.7254983400000000   0.5000000000000000  0.2966631900000000  0.3307259400000000   0.2819638800000000  0.2161288000000000  0.4967537200000000   0.0000000000000000  0.2033368100000000  0.8307259400000000   0.5000000000000000  0.2729922400000000  0.6986703400000001   0.2837448200000000  0.0710801500000000  0.7145280100000000vasp-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     4     1     2 0.000 0.000 0.000