# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc326946-e66c-48f6-8926-9678cdd3c2cf/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 Tm(ClO4)3 / P6_3/m (176) / materials id 778001](https://mdr.nims.go.jp/datasets/2ec1464a-a232-4317-8134-de437dd05103)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm Cl O   1.0     9.2335753599999997    0.0000000100000000    0.0000000000000000    -4.6167876899999998    7.9965108300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5004530500000000 Tm Cl O   2   6  24Direct   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.2953352000000000  0.3906570700000000  0.2500000000000000   0.6093429299999999  0.9046781300000000  0.2500000000000000   0.0953218700000000  0.7046648000000000  0.2500000000000000   0.9046781300000000  0.2953352000000000  0.7500000000000000   0.3906570700000000  0.0953218700000000  0.7500000000000000   0.7046648000000000  0.6093429299999999  0.7500000000000000   0.1924706000000000  0.2151817900000000  0.2500000000000000   0.5269589400000000  0.5539193099999999  0.7500000000000000   0.2581569500000000  0.4618918900000000  0.0364181900000000   0.2581569500000000  0.4618918900000000  0.4635818100000000   0.0269603700000000  0.4730410600000000  0.7500000000000000   0.5381081100000000  0.7962650800000000  0.4635818100000000   0.5381081100000000  0.7962650800000000  0.0364181900000000   0.7848182100000000  0.9772888000000000  0.2500000000000000   0.2037349200000000  0.7418430499999999  0.0364181900000000   0.2037349200000000  0.7418430499999999  0.4635818100000000   0.9772888000000000  0.1924706000000000  0.7500000000000000   0.5539193099999999  0.0269603700000000  0.2500000000000000   0.4460806900000000  0.9730396300000000  0.7500000000000000   0.0227112000000000  0.8075294000000000  0.2500000000000000   0.7962650800000000  0.2581569500000000  0.5364181900000000   0.7962650800000000  0.2581569500000000  0.9635818100000000   0.2151817900000000  0.0227112000000000  0.7500000000000000   0.4618918900000000  0.2037349200000000  0.9635818100000000   0.4618918900000000  0.2037349200000000  0.5364181900000000   0.9730396300000000  0.5269589400000000  0.2500000000000000   0.7418430499999999  0.5381081100000000  0.9635818100000000   0.7418430499999999  0.5381081100000000  0.5364181900000000   0.4730410600000000  0.4460806900000000  0.2500000000000000   0.8075294000000000  0.7848182100000000  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     3     3     4 0.000 0.000 0.000