# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab005910-e3ac-432b-8e9d-232b091f7963/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 CsErSiS4 / P2_12_12_1 (19) / materials id 16972](https://mdr.nims.go.jp/datasets/5ab0fe63-eda5-4f0f-8c7c-4311cbd03a29)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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 Cs Er   1.0     6.2583699099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5892834400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.4973425700000007 Si S Cs Er   4  16   4   4Direct   0.7091698700000000  0.4820231000000000  0.6686591300000000   0.2908301300000000  0.9820231000000000  0.8313408700000000   0.7908301300000000  0.5179769000000001  0.1686591300000000   0.2091698700000000  0.0179769000000000  0.3313408700000000   0.0623340300000000  0.7486634200000000  0.8523994800000000   0.5623340299999999  0.7513365800000000  0.1476005200000000   0.9376659700000000  0.2486634200000000  0.6476005200000000   0.4376659700000000  0.2513365800000000  0.3523994800000000   0.3985445500000000  0.7499826500000000  0.3430345400000000   0.1014554500000000  0.2500173500000000  0.8430345400000000   0.8985445500000000  0.7500173500000000  0.6569654600000000   0.6014554500000000  0.2499826500000000  0.1569654600000000   0.9414166700000000  0.0132128300000000  0.4038730100000000   0.4414166700000000  0.4867871700000000  0.5961269900000000   0.0585833300000000  0.5132128300000001  0.0961269900000000   0.5585833300000000  0.9867871700000000  0.9038730100000000   0.3964984800000000  0.9199889200000000  0.7185486200000000   0.8964984800000000  0.5800110800000000  0.2814513800000000   0.6035015200000000  0.4199889200000000  0.7814513800000000   0.1035015200000000  0.0800110800000000  0.2185486200000000   0.5140124500000001  0.9923392000000000  0.5314103600000000   0.0140124500000000  0.5076608000000000  0.4685896400000000   0.4859875500000000  0.4923392000000000  0.9685896400000000   0.9859875500000000  0.0076608000000000  0.0314103600000000   0.7075072700000000  0.9795073900000000  0.2717938700000000   0.2075072700000000  0.5204926100000000  0.7282061300000000   0.2924927300000000  0.4795073900000000  0.2282061300000000   0.7924927300000000  0.0204926100000000  0.7717938700000000vasp-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     3     1 0.000 0.000 0.000