# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63b60f69-f0d8-49b5-9ea9-3bf926e26fb1/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 SrZrO3 / Cmcm (63) / materials id 3626](https://mdr.nims.go.jp/datasets/74c17407-cf1d-40b2-b463-8f34713b48fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>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 O Sr Zr   1.0     8.1396078599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2387435799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2043157299999994 O Sr Zr  24   8   8Direct   0.7015167700000000  0.2545950400000000  0.2500000000000000   0.2984832300000000  0.7454049600000000  0.7500000000000000   0.7015167700000000  0.7454049600000000  0.7500000000000000   0.2984832300000000  0.2545950400000000  0.2500000000000000   0.5000000000000000  0.7116642100000000  0.4537703800000000   0.5000000000000000  0.2883357900000000  0.9537703800000000   0.5000000000000000  0.2883357900000000  0.5462296200000001   0.5000000000000000  0.7116642100000000  0.0462296200000000   0.2917906800000000  0.0000000000000000  0.0000000000000000   0.7082093199999999  0.0000000000000000  0.5000000000000000   0.7082093199999999  0.0000000000000000  0.0000000000000000   0.2917906800000000  0.0000000000000000  0.5000000000000000   0.2015167700000000  0.7545950400000000  0.2500000000000000   0.7984832300000000  0.2454049600000000  0.7500000000000000   0.2015167700000000  0.2454049600000000  0.7500000000000000   0.7984832300000000  0.7545950400000000  0.2500000000000000   0.0000000000000000  0.2116642100000000  0.4537703800000000   0.0000000000000000  0.7883357900000000  0.9537703800000000   0.0000000000000000  0.7883357900000000  0.5462296200000001   0.0000000000000000  0.2116642100000000  0.0462296200000000   0.7917906800000000  0.5000000000000000  0.0000000000000000   0.2082093200000000  0.5000000000000000  0.5000000000000000   0.2082093200000000  0.5000000000000000  0.0000000000000000   0.7917906800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.4880298500000000  0.2500000000000000   0.5000000000000000  0.5119701500000000  0.7500000000000000   0.5000000000000000  0.9940637800000000  0.2500000000000000   0.5000000000000000  0.0059362200000000  0.7500000000000000   0.0000000000000000  0.9880298500000000  0.2500000000000000   0.0000000000000000  0.0119701500000000  0.7500000000000000   0.0000000000000000  0.4940637800000000  0.2500000000000000   0.0000000000000000  0.5059362199999999  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000vasp-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     2     2     2 0.000 0.000 0.000