# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e6eb9a9-1fe8-40ff-8852-0815bd990c52/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 Cs3ScO3 / C2/m (12) / materials id 756505](https://mdr.nims.go.jp/datasets/7ea0f8db-1d84-4c18-9856-cb74143b78f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  48</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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Sc O   1.0     7.6975503999999999    0.0000000000000000    0.0046698900000000     0.0000000000000000   12.2700890000000005    0.0000000000000000    -1.6336367300000001    0.0000000000000000    7.1804690899999999 Cs Sc O  12   4  12Direct   0.3622578200000000  0.0000000000000000  0.1526614800000000   0.5000000000000000  0.7065507900000000  0.0000000000000000   0.5000000000000000  0.2934492100000000  0.0000000000000000   0.5000000000000000  0.7633814600000000  0.5000000000000000   0.5000000000000000  0.2366185400000000  0.5000000000000000   0.6377421800000000  0.0000000000000000  0.8473385200000000   0.8622578200000000  0.5000000000000000  0.1526614800000000   0.0000000000000000  0.2065507900000000  0.0000000000000000   0.0000000000000000  0.7934492100000000  0.0000000000000000   0.0000000000000000  0.2633814600000000  0.5000000000000000   0.0000000000000000  0.7366185400000000  0.5000000000000000   0.1377421800000000  0.5000000000000000  0.8473385200000000   0.1633484200000000  0.0000000000000000  0.6505426400000001   0.8366515800000001  0.0000000000000000  0.3494573600000000   0.6633484199999999  0.5000000000000000  0.6505426400000001   0.3366515800000000  0.5000000000000000  0.3494573600000000   0.1028201000000000  0.0000000000000000  0.3670109000000000   0.2848526600000000  0.1310788100000000  0.7676517800000000   0.2848526600000000  0.8689211900000000  0.7676517800000000   0.7151473400000000  0.1310788100000000  0.2323482200000000   0.7151473400000000  0.8689211900000000  0.2323482200000000   0.8971799000000000  0.0000000000000000  0.6329891000000001   0.6028201000000000  0.5000000000000000  0.3670109000000000   0.7848526600000000  0.6310788100000000  0.7676517800000000   0.7848526600000000  0.3689211900000000  0.7676517800000000   0.2151473400000000  0.6310788100000000  0.2323482200000000   0.2151473400000000  0.3689211900000000  0.2323482200000000   0.3971799000000000  0.5000000000000000  0.6329891000000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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