# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/54d0e913-71b6-4350-96fa-413be4d81dc7/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 In4SnS4 / Pa-3 (205) / materials id 646878](https://mdr.nims.go.jp/datasets/73e9f357-1484-4787-a4f7-10444bdf91bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 In Sn S   1.0    12.3379548600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3379548600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3379548600000000 In Sn S  32   8  32Direct   0.7695370699999999  0.0261765700000000  0.4312236900000000   0.5261765700000001  0.4312236900000000  0.7304629300000001   0.2304629300000000  0.9738234300000000  0.5687763100000001   0.2289986500000000  0.7289986500000001  0.7710013500000000   0.5687763100000001  0.2695370700000000  0.4738234300000000   0.7695370699999999  0.4738234300000000  0.9312236900000000   0.2289986500000000  0.7710013500000000  0.2710013500000000   0.4312236900000000  0.7695370699999999  0.0261765700000000   0.9312236900000000  0.7695370699999999  0.4738234300000000   0.4738234300000000  0.5687763100000001  0.2695370700000000   0.2695370700000000  0.0261765700000000  0.0687763100000000   0.9312236900000000  0.7304629300000001  0.9738234300000000   0.7710013500000000  0.2710013500000000  0.2289986500000000   0.0261765700000000  0.4312236900000000  0.7695370699999999   0.5687763100000001  0.2304629300000000  0.9738234300000000   0.2695370700000000  0.4738234300000000  0.5687763100000001   0.7304629300000001  0.5261765700000001  0.4312236900000000   0.7289986500000001  0.7289986500000001  0.7289986500000001   0.2304629300000000  0.5261765700000001  0.0687763100000000   0.0261765700000000  0.0687763100000000  0.2695370700000000   0.5261765700000001  0.0687763100000000  0.2304629300000000   0.9738234300000000  0.9312236900000000  0.7304629300000001   0.2710013500000000  0.2289986500000000  0.7710013500000000   0.4312236900000000  0.7304629300000001  0.5261765700000001   0.7289986500000001  0.7710013500000000  0.2289986500000000   0.4738234300000000  0.9312236900000000  0.7695370699999999   0.7304629300000001  0.9738234300000000  0.9312236900000000   0.7710013500000000  0.2289986500000000  0.7289986500000001   0.0687763100000000  0.2304629300000000  0.5261765700000001   0.9738234300000000  0.5687763100000001  0.2304629300000000   0.0687763100000000  0.2695370700000000  0.0261765700000000   0.2710013500000000  0.2710013500000000  0.2710013500000000   0.5989952500000000  0.9010047500000000  0.0989952500000000   0.5989952500000000  0.5989952500000000  0.5989952500000000   0.4010047500000000  0.0989952500000000  0.9010047500000000   0.9010047500000000  0.0989952500000000  0.5989952500000000   0.9010047500000000  0.4010047500000000  0.0989952500000000   0.0989952500000000  0.9010047500000000  0.4010047500000000   0.0989952500000000  0.5989952500000000  0.9010047500000000   0.4010047500000000  0.4010047500000000  0.4010047500000000   0.0714398000000000  0.2613073600000000  0.3224780700000000   0.4285602000000000  0.7613073600000000  0.3224780700000000   0.7613073600000000  0.1775219300000000  0.9285601999999999   0.2613073600000000  0.3224780700000000  0.0714398000000000   0.9285601999999999  0.7613073600000000  0.1775219300000000   0.5738434800000001  0.4261565200000000  0.9261565200000000   0.7386926400000000  0.8224780700000001  0.4285602000000000   0.9285601999999999  0.7386926400000000  0.6775219299999999   0.6775219299999999  0.9285601999999999  0.7386926400000000   0.4285602000000000  0.7386926400000000  0.8224780700000001   0.1775219300000000  0.9285601999999999  0.7613073600000000   0.5714398000000001  0.2613073600000000  0.1775219300000000   0.0714398000000000  0.2386926400000000  0.8224780700000001   0.7613073600000000  0.3224780700000000  0.4285602000000000   0.8224780700000001  0.0714398000000000  0.2386926400000000   0.0738434800000000  0.4261565200000000  0.5738434800000001   0.1775219300000000  0.5714398000000001  0.2613073600000000   0.8224780700000001  0.4285602000000000  0.7386926400000000   0.5738434800000001  0.0738434800000000  0.4261565200000000   0.0738434800000000  0.0738434800000000  0.0738434800000000   0.2613073600000000  0.1775219300000000  0.5714398000000001   0.6775219299999999  0.5714398000000001  0.2386926400000000   0.4261565200000000  0.5738434800000001  0.0738434800000000   0.2386926400000000  0.6775219299999999  0.5714398000000001   0.7386926400000000  0.6775219299999999  0.9285601999999999   0.3224780700000000  0.4285602000000000  0.7613073600000000   0.3224780700000000  0.0714398000000000  0.2613073600000000   0.2386926400000000  0.8224780700000001  0.0714398000000000   0.4261565200000000  0.9261565200000000  0.5738434800000001   0.9261565200000000  0.9261565200000000  0.9261565200000000   0.5714398000000001  0.2386926400000000  0.6775219299999999   0.9261565200000000  0.5738434800000001  0.4261565200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     2     2 0.000 0.000 0.000