# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00d3f533-74c8-4fac-b2a3-b59b5c697816/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 Pb2S(O2F)2 / C2/c (15) / materials id 557531](https://mdr.nims.go.jp/datasets/5139eeef-d6eb-40b5-b961-a67cb7e1bfa3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 Pb S O F   1.0    14.2796403699999992    0.0000000000000000    0.0031399300000000     0.0000000000000000    4.4137479099999997    0.0000000000000000    -2.6503861199999998    0.0000000000000000    8.1698000999999998 Pb S O F   8   4  16   8Direct   0.8452116199999999  0.5134995600000001  0.9239695400000000   0.6547883800000001  0.9865004400000000  0.0760304600000000   0.6547883800000001  0.0134995600000000  0.5760304600000000   0.8452116199999999  0.4865004400000000  0.4239695400000000   0.3452116200000000  0.0134995600000000  0.9239695400000000   0.1547883800000000  0.4865004400000000  0.0760304600000000   0.1547883800000000  0.5134995600000001  0.5760304600000000   0.3452116200000000  0.9865004400000000  0.4239695400000000   0.0000000000000000  0.9553319000000000  0.7500000000000000   0.0000000000000000  0.0446681000000000  0.2500000000000000   0.5000000000000000  0.4553319000000000  0.7500000000000000   0.5000000000000000  0.5446681000000000  0.2500000000000000   0.9093714200000000  0.8581132400000000  0.2099620700000000   0.5040911300000002  0.7438921300000000  0.3931967500000000   0.9959088699999999  0.2438921300000000  0.1068032500000000   0.5906285800000000  0.3581132400000000  0.2900379300000000   0.5906285800000000  0.6418867600000000  0.7900379300000000   0.9093714200000000  0.1418867600000000  0.7099620700000000   0.5040911300000002  0.2561078700000000  0.8931967500000000   0.9959088699999999  0.7561078700000000  0.6068032500000000   0.4093714200000000  0.3581132400000000  0.2099620700000000   0.0040911300000000  0.2438921300000000  0.3931967500000000   0.4959088700000000  0.7438921300000000  0.1068032500000000   0.0906285800000000  0.8581132400000000  0.2900379300000000   0.0906285800000000  0.1418867600000000  0.7900379300000000   0.4093714200000000  0.6418867600000000  0.7099620700000000   0.0040911300000000  0.7561078700000000  0.8931967500000000   0.4959088700000000  0.2561078700000000  0.6068032500000000   0.7464544399999999  0.4708636800000000  0.1212433700000000   0.7535455600000001  0.9708636800000000  0.3787566300000000   0.7535455600000001  0.0291363200000000  0.8787566300000000   0.7464544399999999  0.5291363200000000  0.6212433700000000   0.2464544400000000  0.9708636800000000  0.1212433700000000   0.2535455600000000  0.4708636800000000  0.3787566300000000   0.2535455600000000  0.5291363200000000  0.8787566300000000   0.2464544400000000  0.0291363200000000  0.6212433700000000vasp-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     1     4     2 0.000 0.000 0.000