# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ec38ccc-82e6-410f-b10e-ee6fcad75237/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 DyTiClO3 / C2/m (12) / materials id 556108](https://mdr.nims.go.jp/datasets/4190865b-dbae-4844-9a5f-d95628d7fd49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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 Dy Ti Cl O   1.0     9.7409865599999996    0.0000000000000000    0.0210314500000000     0.0000000000000000    3.8733533300000000    0.0000000000000000    -2.8078869800000001    0.0000000000000000    9.2953047299999998 Dy Ti Cl O   4   4   4  12Direct   0.7216820900000001  0.5000000000000000  0.2028359000000000   0.2783179100000000  0.5000000000000000  0.7971641000000000   0.2216820900000000  0.0000000000000000  0.2028359000000000   0.7783179099999999  0.0000000000000000  0.7971641000000000   0.8810833100000000  0.5000000000000000  0.5704664800000000   0.1189166900000000  0.5000000000000000  0.4295335200000000   0.3810833100000000  0.0000000000000000  0.5704664800000000   0.6189166900000000  0.0000000000000000  0.4295335200000000   0.8867114000000000  0.0000000000000000  0.0961567800000000   0.1132886000000000  0.0000000000000000  0.9038432199999999   0.3867114000000000  0.5000000000000000  0.0961567800000000   0.6132886000000000  0.5000000000000000  0.9038432199999999   0.8314747700000000  0.0000000000000000  0.5659851200000000   0.9216791000000000  0.5000000000000000  0.3745090100000000   0.3517099200000000  0.0000000000000000  0.7517190000000000   0.6482900800000000  0.0000000000000000  0.2482810000000000   0.1685252300000000  0.0000000000000000  0.4340148800000000   0.0783209000000000  0.5000000000000000  0.6254909900000001   0.3314747700000000  0.5000000000000000  0.5659851200000000   0.4216791000000000  0.0000000000000000  0.3745090100000000   0.8517099200000000  0.5000000000000000  0.7517190000000000   0.1482900800000000  0.5000000000000000  0.2482810000000000   0.6685252300000000  0.5000000000000000  0.4340148800000000   0.5783209000000000  0.0000000000000000  0.6254909900000001vasp-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     5     2 0.000 0.000 0.000