# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e01e124-733d-4f21-be82-71a4a882d116/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 CaZrO3 / Pba2 (32) / materials id 776024](https://mdr.nims.go.jp/datasets/c2f96d93-f900-42c4-8ae1-ea8e0b1dbc80)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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/POSCAR-unitcell Ca Zr O   1.0     5.7317356999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2780608900000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9870326800000004 Ca Zr O   8   8  24Direct   0.7070494400000000  0.6373438200000000  0.5060001800000000   0.7432544999999999  0.6114102100000001  0.0060050400000000   0.7929505600000000  0.1373438200000000  0.5060001800000000   0.7567455000000000  0.1114102100000000  0.0060050400000000   0.2432545000000000  0.8885897900000000  0.0060050400000000   0.2070494400000000  0.8626561800000000  0.5060001800000000   0.2567455000000000  0.3885897900000000  0.0060050400000000   0.2929505600000000  0.3626561800000000  0.5060001800000000   0.7412695700000000  0.8744981600000000  0.2557404900000000   0.7412931899999999  0.8744986900000000  0.7562664900000000   0.7587304300000000  0.3744981600000000  0.2557404900000000   0.7587068100000001  0.3744986900000000  0.7562664900000000   0.2412931900000000  0.6255013100000000  0.7562664900000000   0.2412695700000000  0.6255018400000000  0.2557404900000000   0.2587068100000000  0.1255013100000000  0.7562664900000000   0.2587304300000000  0.1255018400000000  0.2557404900000000   0.0000000000000000  0.0000000000000000  0.1950184000000000   0.0000000000000000  0.0000000000000000  0.8170124100000000   0.0000000000000000  0.5000000000000000  0.1838520200000000   0.0000000000000000  0.5000000000000000  0.8281131900000001   0.9730435400000000  0.7398544499999999  0.3220408800000000   0.9731452400000000  0.7398902300000000  0.6899519000000001   0.7285948500000000  0.4323931600000000  0.5059972600000000   0.7436979200000000  0.3157952400000000  0.0059997300000000   0.7563020800000000  0.8157952400000000  0.0059997300000000   0.7714051500000000  0.9323931599999999  0.5059972600000000   0.5269564600000001  0.2398544500000000  0.3220408800000000   0.5268547600000000  0.2398902300000000  0.6899519000000001   0.5000000000000000  0.0000000000000000  0.1838520200000000   0.5000000000000000  0.0000000000000000  0.8281131900000001   0.5000000000000000  0.5000000000000000  0.8170124100000000   0.5000000000000000  0.5000000000000000  0.1950184000000000   0.4731452400000000  0.7601097700000000  0.6899519000000001   0.4730435400000000  0.7601455500000001  0.3220408800000000   0.2285948500000000  0.0676068400000000  0.5059972600000000   0.2436979200000000  0.1842047600000000  0.0059997300000000   0.2714051500000000  0.5676068400000001  0.5059972600000000   0.2563020800000000  0.6842047600000001  0.0059997300000000   0.0268547600000000  0.2601097700000000  0.6899519000000001   0.0269564600000000  0.2601455500000000  0.3220408800000000vasp-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     2 0.000 0.000 0.000