# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a38258c-1053-431a-be23-979341b1adad/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 Sm(ClO4)3 / P6_3/m (176) / materials id 772098](https://mdr.nims.go.jp/datasets/6fa2aceb-f03e-4b53-8c8a-7eefc6bb445f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Sm Cl O   1.0     9.2902691700000002   -0.0000000300000000    0.0000000000000000    -4.6451345599999998    8.0456091300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7310925700000004 Sm Cl O   2   6  24Direct   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.2938319100000000  0.3868955400000000  0.2500000000000000   0.6131044600000000  0.9069363700000000  0.2500000000000000   0.0930636300000000  0.7061680900000000  0.2500000000000000   0.9069363700000000  0.2938319100000000  0.7500000000000000   0.3868955400000000  0.0930636300000000  0.7500000000000000   0.7061680900000000  0.6131044600000000  0.7500000000000000   0.1940207900000000  0.2120412200000000  0.2500000000000000   0.5283985300000000  0.5565448100000000  0.7500000000000000   0.2572429200000000  0.4571793200000000  0.0448985400000000   0.2572429200000000  0.4571793200000000  0.4551014600000000   0.0281462700000000  0.4716014700000000  0.7500000000000000   0.5428206800000002  0.8000636000000000  0.4551014600000000   0.5428206800000002  0.8000636000000000  0.0448985400000000   0.7879587800000000  0.9819795700000000  0.2500000000000000   0.1999364000000000  0.7427570800000001  0.0448985400000000   0.1999364000000000  0.7427570800000001  0.4551014600000000   0.9819795700000000  0.1940207900000000  0.7500000000000000   0.5565448100000000  0.0281462700000000  0.2500000000000000   0.4434551900000000  0.9718537300000000  0.7500000000000000   0.0180204300000000  0.8059792100000001  0.2500000000000000   0.8000636000000000  0.2572429200000000  0.5448985399999999   0.8000636000000000  0.2572429200000000  0.9551014600000000   0.2120412200000000  0.0180204300000000  0.7500000000000000   0.4571793200000000  0.1999364000000000  0.9551014600000000   0.4571793200000000  0.1999364000000000  0.5448985399999999   0.9718537300000000  0.5283985300000000  0.2500000000000000   0.7427570800000001  0.5428206800000002  0.9551014600000000   0.7427570800000001  0.5428206800000002  0.5448985399999999   0.4716014700000000  0.4434551900000000  0.2500000000000000   0.8059792100000001  0.7879587800000000  0.7500000000000000vasp-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