# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8d400fc-21d6-48d2-87f5-ca56efd9398c/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 Er(ClO4)3 / P6_3/m (176) / materials id 29888](https://mdr.nims.go.jp/datasets/90adc678-8f62-4026-bb1d-5a70789fb09b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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 Cl Er   1.0     9.2343028799999995    0.0000000000000000    0.0000000000000000    -4.6171514399999998    7.9971408899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5324288599999996 O Cl Er  24   6   2Direct   0.2144722300000000  0.1926500300000000  0.2500000000000000   0.1926500300000000  0.9781778000000000  0.7500000000000000   0.0218222000000000  0.2144722300000000  0.7500000000000000   0.9781778000000000  0.7855277700000000  0.2500000000000000   0.8073499700000000  0.0218222000000000  0.2500000000000000   0.7855277700000000  0.8073499700000000  0.7500000000000000   0.7420228099999999  0.2031566500000000  0.4623462900000000   0.2031566500000000  0.4611338500000000  0.9623462900000000   0.5543040600000000  0.5269839500000000  0.7500000000000000   0.5269839500000000  0.9726798900000000  0.2500000000000000   0.0273201100000000  0.5543040600000000  0.2500000000000000   0.9726798900000000  0.4456959400000000  0.7500000000000000   0.4730160500000000  0.0273201100000000  0.7500000000000000   0.4456959400000000  0.4730160500000000  0.2500000000000000   0.7420228099999999  0.2031566500000000  0.0376537100000000   0.2031566500000000  0.4611338500000000  0.5376537100000001   0.5388661500000000  0.7420228099999999  0.5376537100000001   0.4611338500000000  0.2579771900000000  0.0376537100000000   0.7968433500000001  0.5388661500000000  0.0376537100000000   0.2579771900000000  0.7968433500000001  0.5376537100000001   0.2579771900000000  0.7968433500000001  0.9623462900000000   0.7968433500000001  0.5388661500000000  0.4623462900000000   0.4611338500000000  0.2579771900000000  0.4623462900000000   0.5388661500000000  0.7420228099999999  0.9623462900000000   0.3900020100000000  0.2951275500000000  0.2500000000000000   0.2951275500000000  0.9051255400000000  0.7500000000000000   0.0948744600000000  0.3900020100000000  0.7500000000000000   0.9051255400000000  0.6099979900000000  0.2500000000000000   0.7048724500000000  0.0948744600000000  0.2500000000000000   0.6099979900000000  0.7048724500000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  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     4 0.000 0.000 0.000