# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b9e8e1e-961d-4e3f-9a3f-da63b7ca630e/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 SrHfO3 / Cmcm (63) / materials id 4673](https://mdr.nims.go.jp/datasets/de30f24d-3441-4beb-b7e9-64e76f27d113)

## 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>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </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 Hf   1.0     8.0813439999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1873930000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1287396199999993 O Sr Hf  24   8   8Direct   0.2035464500000000  0.2537483100000000  0.2500000000000000   0.7964535500000001  0.7462516900000000  0.7500000000000000   0.2035464500000000  0.7462516900000000  0.7500000000000000   0.7964535500000001  0.2537483100000000  0.2500000000000000   0.0000000000000000  0.7185909800000000  0.4547927900000000   0.0000000000000000  0.2814090200000000  0.9547927899999999   0.0000000000000000  0.2814090200000000  0.5452072100000001   0.0000000000000000  0.7185909800000000  0.0452072100000000   0.7840422300000001  0.0000000000000000  0.0000000000000000   0.2159577700000000  0.0000000000000000  0.5000000000000000   0.2159577700000000  0.0000000000000000  0.0000000000000000   0.7840422300000001  0.0000000000000000  0.5000000000000000   0.7035464499999999  0.7537483100000000  0.2500000000000000   0.2964535500000000  0.2462516900000000  0.7500000000000000   0.7035464499999999  0.2462516900000000  0.7500000000000000   0.2964535500000000  0.7537483100000000  0.2500000000000000   0.5000000000000000  0.2185909800000000  0.4547927900000000   0.5000000000000000  0.7814090200000000  0.9547927899999999   0.5000000000000000  0.7814090200000000  0.5452072100000001   0.5000000000000000  0.2185909800000000  0.0452072100000000   0.2840422300000000  0.5000000000000000  0.0000000000000000   0.7159577699999999  0.5000000000000000  0.5000000000000000   0.7159577699999999  0.5000000000000000  0.0000000000000000   0.2840422300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.4902684000000000  0.2500000000000000   0.0000000000000000  0.5097316000000001  0.7500000000000000   0.0000000000000000  0.9936920600000000  0.2500000000000000   0.0000000000000000  0.0063079400000000  0.7500000000000000   0.5000000000000000  0.9902684000000000  0.2500000000000000   0.5000000000000000  0.0097316000000000  0.7500000000000000   0.5000000000000000  0.4936920600000000  0.2500000000000000   0.5000000000000000  0.5063079400000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  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