# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05756b33-c3d6-4136-83e8-ab209c9e2d5e/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 K2ErF5 / Pnma (62) / materials id 17371](https://mdr.nims.go.jp/datasets/ae783d61-e03e-442d-8e7e-3c8b7116c73e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</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 F K Er   1.0    10.8131942399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1580228200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5931428099999998 F K Er  20   8   4Direct   0.8343388600000000  0.7500000000000000  0.8749978300000000   0.1656611400000000  0.2500000000000000  0.1250021700000000   0.3343388600000000  0.7500000000000000  0.6250021700000000   0.6656611400000000  0.2500000000000000  0.3749978300000000   0.8106189000000000  0.2500000000000000  0.8432482400000000   0.1893811000000000  0.7500000000000000  0.1567517600000000   0.3106189000000000  0.2500000000000000  0.6567517600000000   0.6893811000000001  0.7500000000000000  0.3432482400000000   0.5735175900000000  0.9645813200000000  0.6466270900000000   0.4264824100000000  0.4645813200000000  0.3533729100000000   0.0735175900000000  0.9645813200000000  0.8533729100000000   0.9264824100000000  0.4645813200000000  0.1466270900000000   0.9865486800000000  0.7500000000000000  0.3897269100000000   0.0134513200000000  0.2500000000000000  0.6102730900000000   0.4865486800000000  0.7500000000000000  0.1102730900000000   0.5134513199999999  0.2500000000000000  0.8897269100000000   0.9264824100000000  0.0354186800000000  0.1466270900000000   0.0735175900000000  0.5354186800000000  0.8533729100000000   0.4264824100000000  0.0354186800000000  0.3533729100000000   0.5735175900000000  0.5354186800000000  0.6466270900000000   0.8288886400000000  0.9971240500000000  0.5371495300000000   0.1711113600000000  0.4971240500000000  0.4628504700000000   0.3288886400000000  0.9971240500000000  0.9628504700000000   0.6711113600000000  0.4971240500000000  0.0371495300000000   0.8288886400000000  0.5028759500000000  0.5371495300000000   0.1711113600000000  0.0028759500000000  0.4628504700000000   0.3288886400000000  0.5028759500000000  0.9628504700000000   0.6711113600000000  0.0028759500000000  0.0371495300000000   0.5026656100000000  0.2500000000000000  0.5636595700000000   0.4973343900000000  0.7500000000000000  0.4363404300000000   0.0026656100000000  0.2500000000000000  0.9363404300000000   0.9973343900000000  0.7500000000000000  0.0636595700000000vasp-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     3     3 0.000 0.000 0.000