# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4671911-717e-4fbe-9512-a1429cb537a8/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 Cs2PtCl4 / Cmcm (63) / materials id 29216](https://mdr.nims.go.jp/datasets/599ea2f7-45c8-47dd-809c-3d0daf095533)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <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>  16</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl Cs Pt   1.0    10.2989845399999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2989715499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3966208800000004 Cl Cs Pt  16   8   4Direct   0.0000000000000000  0.7770983600000000  0.9998054500000000   0.0000000000000000  0.7770983600000000  0.5001945500000000   0.7229030100000000  0.5000000000000000  0.5000000000000000   0.2770969900000000  0.5000000000000000  0.0000000000000000   0.2770969900000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2229016400000000  0.0001945500000000   0.0000000000000000  0.2229016400000000  0.4998054500000000   0.7229030100000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2770983600000000  0.9998054500000000   0.5000000000000000  0.2770983600000000  0.5001945500000000   0.2229030100000000  0.0000000000000000  0.5000000000000000   0.7770969900000000  0.0000000000000000  0.0000000000000000   0.7770969900000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7229016400000000  0.0001945500000000   0.5000000000000000  0.7229016400000000  0.4998054500000000   0.2229030100000000  0.0000000000000000  0.0000000000000000   0.7502060600000000  0.7499932100000000  0.2500000000000000   0.7502060600000000  0.2500067900000000  0.7500000000000000   0.2497939400000000  0.2500067900000000  0.7500000000000000   0.2497939400000000  0.7499932100000000  0.2500000000000000   0.2502060600000000  0.2499932100000000  0.2500000000000000   0.2502060600000000  0.7500067900000000  0.7500000000000000   0.7497939400000000  0.7500067900000000  0.7500000000000000   0.7497939400000000  0.2499932100000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     2     2 0.000 0.000 0.000