# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32d08954-8b9b-434f-a4bf-7302606c20f2/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 Dy(ClO4)3 / P6_3/m (176) / materials id 768147](https://mdr.nims.go.jp/datasets/62b5a34e-dbe0-44dd-bf94-f09f8ebb7ff0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Dy Cl O   1.0     9.2391656100000006    0.0000000200000000    0.0000000000000000    -4.6195828299999997    8.0013521200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5923993899999997 Dy Cl O   2   6  24Direct   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.2947254800000000  0.9058603100000000  0.7500000000000000   0.6111348400000001  0.7052745200000000  0.7500000000000000   0.0941396900000000  0.3888651600000000  0.7500000000000000   0.9058603100000000  0.6111348400000001  0.2500000000000000   0.3888651600000000  0.2947254800000000  0.2500000000000000   0.7052745200000000  0.0941396900000000  0.2500000000000000   0.1928985100000000  0.9795837500000000  0.7500000000000000   0.5271732800000000  0.9720177200000000  0.2500000000000000   0.2577763600000000  0.7979040700000000  0.9600863800000000   0.2577763600000000  0.7979040700000000  0.5399136200000000   0.0279822800000000  0.5551555500000001  0.2500000000000000   0.5401277200000000  0.7422236400000000  0.5399136200000000   0.5401277200000000  0.7422236400000000  0.9600863800000000   0.7866852300000000  0.8071014900000000  0.7500000000000000   0.2020959300000000  0.4598722800000000  0.9600863800000000   0.2020959300000000  0.4598722800000000  0.5399136200000000   0.9795837500000000  0.7866852300000000  0.2500000000000000   0.5551555500000001  0.5271732800000000  0.7500000000000000   0.4448444500000000  0.4728267200000000  0.2500000000000000   0.0204162500000000  0.2133147700000000  0.7500000000000000   0.7979040700000000  0.5401277200000000  0.4600863800000000   0.7979040700000000  0.5401277200000000  0.0399136200000000   0.2133147700000000  0.1928985100000000  0.2500000000000000   0.4598722800000000  0.2577763600000000  0.4600863800000000   0.4598722800000000  0.2577763600000000  0.0399136200000000   0.9720177200000000  0.4448444500000000  0.7500000000000000   0.7422236400000000  0.2020959300000000  0.0399136200000000   0.7422236400000000  0.2020959300000000  0.4600863800000000   0.4728267200000000  0.0279822800000000  0.7500000000000000   0.8071014900000000  0.0204162500000000  0.2500000000000000vasp-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     3 0.000 0.000 0.000