# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9df1842-c82b-4e99-af91-3d969f3934e7/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 K2ReH9 / P-62m (189) / materials id 29877](https://mdr.nims.go.jp/datasets/6a2e0c1f-725f-4ff8-b85f-75a0aab95508)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  54</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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 Re K H   1.0     9.3311484500000006    0.0000000000000000    0.0000000000000000    -4.6655742299999998    8.0810116000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3880150999999996 Re K H   3   6  27Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.5918366100000000  0.0000000000000000  0.0000000000000000   0.4081633900000000  0.4081633900000000  0.0000000000000000   0.0000000000000000  0.5918366100000000  0.0000000000000000   0.2633810100000000  0.0000000000000000  0.5000000000000000   0.7366189900000000  0.7366189900000000  0.5000000000000000   0.0000000000000000  0.2633810100000000  0.5000000000000000   0.1803243200000000  0.0000000000000000  0.0000000000000000   0.8196756800000000  0.8196756800000000  0.0000000000000000   0.0000000000000000  0.1803243200000000  0.0000000000000000   0.8700340600000001  0.0000000000000000  0.2206221000000000   0.1299659400000000  0.1299659400000000  0.7793779000000001   0.0000000000000000  0.8700340600000001  0.7793779000000001   0.0000000000000000  0.8700340600000001  0.2206221000000000   0.1299659400000000  0.1299659400000000  0.2206221000000000   0.8700340600000001  0.0000000000000000  0.7793779000000001   0.1370231900000000  0.6281265000000000  0.5000000000000000   0.4911033100000000  0.8629768100000000  0.5000000000000000   0.3718735000000000  0.5088966900000000  0.5000000000000000   0.5088966900000000  0.3718735000000000  0.5000000000000000   0.8629768100000000  0.4911033100000000  0.5000000000000000   0.6281265000000000  0.1370231900000000  0.5000000000000000   0.2232819300000000  0.5290515000000000  0.7290711000000001   0.3057695900000000  0.7767180700000000  0.2709289000000000   0.4709485000000000  0.6942304100000001  0.2709289000000000   0.4709485000000000  0.6942304100000001  0.7290711000000001   0.3057695900000000  0.7767180700000000  0.7290711000000001   0.6942304100000001  0.4709485000000000  0.2709289000000000   0.7767180700000000  0.3057695900000000  0.2709289000000000   0.5290515000000000  0.2232819300000000  0.2709289000000000   0.2232819300000000  0.5290515000000000  0.2709289000000000   0.5290515000000000  0.2232819300000000  0.7290711000000001   0.6942304100000001  0.4709485000000000  0.7290711000000001   0.7767180700000000  0.3057695900000000  0.7290711000000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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