# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/165086ae-9c03-408b-8996-4cecb512f5d1/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 Sr2SnSe3F2 / Pnma (62) / materials id 17057](https://mdr.nims.go.jp/datasets/357bf74d-6347-476b-855f-a128775602fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 F Se Sr Sn   1.0     6.0787549199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.3805968700000015    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0503543700000000 F Se Sr Sn   8  12   8   4Direct   0.4985779400000000  0.4990471700000000  0.2538923900000000   0.0014220600000000  0.5009528300000000  0.7538923900000000   0.9985779400000000  0.0009528300000000  0.2461076100000000   0.5014220600000000  0.9990471700000000  0.7461076099999999   0.5014220600000000  0.5009528300000000  0.7461076099999999   0.9985779400000000  0.4990471700000000  0.2461076100000000   0.0014220600000000  0.9990471700000000  0.7538923900000000   0.4985779400000000  0.0009528300000000  0.2538923900000000   0.2592063700000000  0.3702528100000000  0.4883895500000000   0.2407936300000000  0.6297471900000000  0.9883895500000000   0.7592063700000000  0.1297471900000000  0.0116104500000000   0.7407936300000000  0.8702528100000000  0.5116104500000000   0.7267326100000000  0.2500000000000000  0.5007098900000000   0.7732673900000000  0.7500000000000000  0.0007098900000000   0.2267326100000000  0.2500000000000000  0.9992901100000000   0.2732673900000000  0.7500000000000000  0.4992901100000000   0.2592063700000000  0.1297471900000000  0.4883895500000000   0.2407936300000000  0.8702528100000000  0.9883895500000000   0.7592063700000000  0.3702528100000000  0.0116104500000000   0.7407936300000000  0.6297471900000000  0.5116104500000000   0.7549274699999999  0.0697186600000000  0.5047785299999998   0.7450725300000001  0.9302813400000000  0.0047785300000000   0.2549274700000000  0.4302813400000000  0.9952214700000001   0.2450725300000000  0.5697186599999999  0.4952214700000000   0.7549274699999999  0.4302813400000000  0.5047785299999998   0.7450725300000001  0.5697186599999999  0.0047785300000000   0.2549274700000000  0.0697186600000000  0.9952214700000001   0.2450725300000000  0.9302813400000000  0.4952214700000000   0.1426289800000000  0.2500000000000000  0.5790060600000000   0.3573710200000000  0.7500000000000000  0.0790060600000000   0.6426289800000000  0.2500000000000000  0.9209939400000000   0.8573710200000000  0.7500000000000000  0.4209939400000000vasp-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     1     3 0.000 0.000 0.000