# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/86491709-eae7-41c9-bdd2-faf5e61ec20e/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 Sr(GaS2)2 / Fddd (70) / materials id 14425](https://mdr.nims.go.jp/datasets/5a50be8b-83d3-4220-94f6-a657ccf14e15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 128</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 S Ga Sr   1.0    12.1330782399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.3684313800000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.7481611800000003 S Ga Sr 128  64  32Direct   0.8904232000000000  0.0453237300000000  0.6261183900000000   0.8904232000000000  0.4546762700000000  0.8738816100000000   0.6095767999999999  0.0453237300000000  0.8738816100000000   0.6095767999999999  0.4546762700000000  0.6261183900000000   0.3595768000000000  0.7046762700000000  0.1238816100000000   0.3595768000000000  0.2953237300000000  0.8761183900000000   0.6404232000000001  0.7046762700000000  0.8761183900000000   0.6404232000000001  0.2953237300000000  0.1238816100000000   0.6276389600000001  0.4691832800000000  0.1239403400000000   0.6276389600000001  0.5308167200000000  0.8760596600000000   0.3723610400000000  0.4691832800000000  0.8760596600000000   0.3723610400000000  0.5308167200000000  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0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     1 0.000 0.000 0.000