# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f3d575ee-5239-4d64-8f67-98b67fe05743/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 SnGeS3 / P2_1/c (14) / materials id 5045](https://mdr.nims.go.jp/datasets/e5ba9920-4076-4729-b975-e868c0ea0367)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 = 403.382200     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 = 403.382200     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 S Ge Sn   1.0     7.1903651200000001    0.0000000000000000   -0.0619568700000000     0.0000000000000000   10.0017888100000008    0.0000000000000000    -1.7250254599999999    0.0000000000000000    6.6055528099999998 S Ge Sn  12   4   4Direct   0.9481779299999999  0.8217263299999999  0.0768423900000000   0.5166646300000000  0.2116948400000000  0.8167782800000000   0.4833353700000000  0.7116948400000001  0.6832217199999999   0.4833353700000000  0.7883051599999999  0.1832217200000000   0.2237546900000000  0.5002405900000000  0.9098584100000000   0.7762453100000000  0.0002405900000000  0.5901415900000000   0.7762453100000000  0.4997594100000000  0.0901415900000000   0.2237546900000000  0.9997594100000000  0.4098584100000000   0.0518220700000000  0.1782736700000000  0.9231576100000000   0.9481779299999999  0.6782736700000001  0.5768423899999999   0.0518220700000000  0.3217263300000000  0.4231576100000000   0.5166646300000000  0.2883051600000000  0.3167782800000000   0.3215885700000000  0.2940810800000000  0.9982308300000000   0.3215885700000000  0.2059189200000000  0.4982308300000000   0.6784114299999999  0.7059189200000000  0.0017691700000000   0.6784114299999999  0.7940810800000000  0.5017691700000000   0.1279245400000000  0.5858848100000000  0.2694214000000000   0.8720754600000000  0.0858848100000000  0.2305786000000000   0.8720754600000000  0.4141151900000000  0.7305786000000001   0.1279245400000000  0.9141151900000000  0.7694214000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2     3 0.000 0.000 0.000