# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e360e815-3d10-4be3-ae74-255d7cdc25b5/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 ReP4 / Pbca (61) / materials id 27267](https://mdr.nims.go.jp/datasets/b4131cb4-03b0-482d-a53a-657a074289e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P Re   1.0     6.2107237099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2007882799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8399930700000002 P Re  32   8Direct   0.9956009400000000  0.2092164100000000  0.4316204700000000   0.4956009400000000  0.2907835900000000  0.5683795300000001   0.0043990600000000  0.7092164100000000  0.0683795300000000   0.5043990600000000  0.7907835900000000  0.9316204700000000   0.0043990600000000  0.7907835900000000  0.5683795300000001   0.5043990600000000  0.7092164100000000  0.4316204700000000   0.9956009400000000  0.2907835900000000  0.9316204700000000   0.4956009400000000  0.2092164100000000  0.0683795300000000   0.0623485600000000  0.2811838700000000  0.2358614700000000   0.5623485600000000  0.2188161300000000  0.7641385300000000   0.9376514400000000  0.7811838700000000  0.2641385300000000   0.4376514400000000  0.7188161300000000  0.7358614700000000   0.9376514400000000  0.7188161300000000  0.7641385300000000   0.4376514400000000  0.7811838700000000  0.2358614700000000   0.0623485600000000  0.2188161300000000  0.7358614700000000   0.5623485600000000  0.2811838700000000  0.2641385300000000   0.1871930800000000  0.9475552500000000  0.2380025700000000   0.6871930800000000  0.5524447500000000  0.7619974300000000   0.8128069200000000  0.4475552500000000  0.2619974300000000   0.3128069200000000  0.0524447500000000  0.7380025700000000   0.8128069200000000  0.0524447500000000  0.7619974300000000   0.3128069200000000  0.4475552500000000  0.2380025700000000   0.1871930800000000  0.5524447500000000  0.7380025700000000   0.6871930800000000  0.9475552500000000  0.2619974300000000   0.7531342900000000  0.0437771900000000  0.0812055000000000   0.2531342900000000  0.4562228100000000  0.9187945000000000   0.2468657100000000  0.5437771900000000  0.4187945000000000   0.7468657100000000  0.9562228100000000  0.5812055000000000   0.2468657100000000  0.9562228100000000  0.9187945000000000   0.7468657100000000  0.5437771900000000  0.0812055000000000   0.7531342900000000  0.4562228100000000  0.5812055000000000   0.2531342900000000  0.0437771900000000  0.4187945000000000   0.6210460900000000  0.1096192500000000  0.4245701400000000   0.1210460900000000  0.3903807500000000  0.5754298600000001   0.3789539100000000  0.6096192499999999  0.0754298600000000   0.8789539100000000  0.8903807500000001  0.9245701400000000   0.3789539100000000  0.8903807500000001  0.5754298600000001   0.8789539100000000  0.6096192499999999  0.4245701400000000   0.6210460900000000  0.3903807500000000  0.9245701400000000   0.1210460900000000  0.1096192500000000  0.0754298600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     2 0.000 0.000 0.000