# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df99b6c6-5a8e-4aa3-9408-8e1f6c8dc838/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 CsSbS2 / P2_1/c (14) / materials id 561639](https://mdr.nims.go.jp/datasets/36f98af4-d81f-483c-bb6c-e83b4bd09dc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  64</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 Cs Sb S   1.0     7.4736579299999999    0.0000000000000000   -0.0812751700000000     0.0000000000000000    9.7236296099999997    0.0000000000000000    -1.5035666100000000    0.0000000000000000    6.9705219400000002 Cs Sb S   4   4   8Direct   0.3503253300000000  0.4349086800000000  0.2110431500000000   0.3503253300000000  0.0650913200000000  0.7110431500000001   0.6496746700000000  0.5650913200000001  0.7889568499999999   0.6496746700000000  0.9349086800000000  0.2889568500000000   0.9164755600000000  0.1694510300000000  0.8696435499999999   0.0835244400000000  0.8305489699999999  0.1303564500000000   0.9164755600000000  0.3305489700000000  0.3696435500000000   0.0835244400000000  0.6694510300000001  0.6303564500000001   0.3119553700000000  0.7461816000000000  0.4524615200000000   0.6880446300000000  0.2461816000000000  0.0475384800000000   0.8278438600000000  0.5676602700000000  0.2984687100000000   0.1721561400000000  0.0676602700000000  0.2015312900000000   0.3119553700000000  0.7538184000000000  0.9524615200000000   0.6880446300000000  0.2538184000000000  0.5475384800000000   0.8278438600000000  0.9323397300000000  0.7984687100000000   0.1721561400000000  0.4323397300000000  0.7015312899999999vasp-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     3     2     3 0.000 0.000 0.000