# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a520eb5-6ec7-48ec-ae8d-1325f5529433/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 RbLaSiS4 / Pnma (62) / materials id 18658](https://mdr.nims.go.jp/datasets/dac9a51b-f13b-41a8-9fdc-68af0147588f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Si S Rb La   1.0    17.2345257899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5622293100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4831506399999999 Si S Rb La   4  16   4   4Direct   0.0902020800000000  0.2500000000000000  0.7838136700000000   0.9097979200000000  0.7500000000000000  0.2161863300000000   0.5902020800000001  0.2500000000000000  0.7161863300000000   0.4097979200000000  0.7500000000000000  0.2838136700000000   0.8907097500000000  0.4958830400000000  0.4129989400000000   0.6092902499999999  0.5041169599999999  0.9129989400000000   0.1092902500000000  0.9958830400000001  0.5870010600000000   0.3907097500000000  0.0041169600000000  0.0870010600000000   0.6092902499999999  0.9958830400000001  0.9129989400000000   0.1092902500000000  0.5041169599999999  0.5870010600000000   0.8907097500000000  0.0041169600000000  0.4129989400000000   0.3907097500000000  0.4958830400000000  0.0870010600000000   0.3365617000000000  0.7500000000000000  0.5428900000000000   0.1634383000000000  0.2500000000000000  0.0428900000000000   0.6634382999999999  0.2500000000000000  0.4571100000000000   0.8365617000000000  0.7500000000000000  0.9571100000000000   0.0299240300000000  0.7500000000000000  0.1355959600000000   0.4700759700000000  0.2500000000000000  0.6355959600000001   0.9700759700000000  0.2500000000000000  0.8644040400000000   0.5299240300000000  0.7500000000000000  0.3644040400000000   0.2165016500000000  0.7500000000000000  0.9693808600000000   0.2834983500000000  0.2500000000000000  0.4693808600000000   0.7834983500000000  0.2500000000000000  0.0306191400000000   0.7165016500000000  0.7500000000000000  0.5306191400000000   0.4757400700000000  0.7500000000000000  0.7878521600000000   0.0242599300000000  0.2500000000000000  0.2878521600000000   0.5242599299999999  0.2500000000000000  0.2121478400000000   0.9757400700000000  0.7500000000000000  0.7121478400000000vasp-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     1     3     3 0.000 0.000 0.000