# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae4d97b7-2f49-49ad-beac-cdc8ac4af207/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 CsGaSe3 / P2_1/c (14) / materials id 510283](https://mdr.nims.go.jp/datasets/be4d72bf-0449-47d7-b946-34132f97859a)

## 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>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Ga Se   1.0     7.5904679399999999    0.0000000000000000    0.0478776300000000     0.0000000000000000   12.7841826800000007    0.0000000000000000    -1.8331817200000000    0.0000000000000000    6.4689315599999997 Cs Ga Se   4   4  12Direct   0.7436844600000000  0.4200155400000000  0.2100435300000000   0.2563155400000000  0.9200155400000000  0.2899564700000000   0.2563155400000000  0.5799844599999999  0.7899564700000000   0.7436844600000000  0.0799844600000000  0.7100435300000000   0.1787537500000000  0.2729614400000000  0.1487096100000000   0.8212462500000000  0.7729614400000000  0.3512903900000000   0.8212462500000000  0.7270385600000000  0.8512903900000000   0.1787537500000000  0.2270385600000000  0.6487096100000000   0.2899067400000000  0.0728377100000000  0.8526552000000001   0.7100932600000001  0.5728377099999999  0.6473447999999999   0.7100932600000001  0.9271622900000001  0.1473448000000000   0.2899067400000000  0.4271622900000000  0.3526552000000000   0.0042709800000000  0.6697680300000000  0.1804042700000000   0.9957290200000000  0.1697680300000000  0.3195957300000000   0.9957290200000000  0.3302319700000000  0.8195957300000000   0.0042709800000000  0.8302319700000000  0.6804042699999999   0.4503047600000000  0.1751918000000000  0.1399808300000000   0.5496952399999999  0.6751918000000000  0.3600191700000000   0.5496952399999999  0.8248082000000000  0.8600191699999999   0.4503047600000000  0.3248082000000000  0.6399808300000001vasp-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     3     2     3 0.000 0.000 0.000