# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03508296-7efb-4f81-af3e-1403ad5ac085/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(DyS2)2 / Pnma (62) / materials id 980666](https://mdr.nims.go.jp/datasets/1f4b9cea-d9d2-4107-ab65-9404ff73606c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Dy S   1.0    11.7299657600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9581965700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1788581300000001 Sr Dy S   4   8  16Direct   0.7458998800000001  0.2500000000000000  0.1608654100000000   0.7541001200000000  0.7500000000000000  0.6608654100000000   0.2458998800000000  0.2500000000000000  0.3391345900000000   0.2541001200000000  0.7500000000000000  0.8391345900000000   0.0765115900000000  0.2500000000000000  0.1074736700000000   0.4234884100000000  0.7500000000000000  0.6074736700000001   0.5765115900000000  0.2500000000000000  0.3925263300000000   0.9234884100000000  0.7500000000000000  0.8925263300000000   0.0764610000000000  0.2500000000000000  0.6023325700000000   0.4235390000000000  0.7500000000000000  0.1023325700000000   0.5764610000000000  0.2500000000000000  0.8976674300000000   0.9235390000000000  0.7500000000000000  0.3976674300000000   0.4839222900000000  0.2500000000000000  0.2167479300000000   0.0160777100000000  0.7500000000000000  0.7167479299999999   0.9839222900000000  0.2500000000000000  0.2832520700000000   0.5160777100000000  0.7500000000000000  0.7832520700000000   0.3645740400000000  0.2500000000000000  0.9768320800000000   0.1354259600000000  0.7500000000000000  0.4768320800000000   0.8645740399999999  0.2500000000000000  0.5231679200000000   0.6354259600000001  0.7500000000000000  0.0231679200000000   0.2883694400000000  0.2500000000000000  0.6780556000000000   0.2116305600000000  0.7500000000000000  0.1780556000000000   0.7883694400000000  0.2500000000000000  0.8219444000000000   0.7116305600000000  0.7500000000000000  0.3219444000000000   0.0807146300000000  0.2500000000000000  0.9182783000000000   0.4192853700000000  0.7500000000000000  0.4182783000000000   0.5807146300000000  0.2500000000000000  0.5817217000000000   0.9192853700000000  0.7500000000000000  0.0817217000000000vasp-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     5     1 0.000 0.000 0.000