# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66e73476-8264-4e8f-8d42-bfe11e03af41/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 Re(AgCl3)2 / R-3 (148) / materials id 23472](https://mdr.nims.go.jp/datasets/aed5e6b5-31d9-4a11-83df-993143eaaad8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</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 = 387.224500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Ag Re   1.0     6.4708119699999997    0.0000001000000000    0.0000000000000000    -3.2354060800000002    5.6038874999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.3996396000000004 Cl Ag Re  18   6   3Direct   0.0608194100000000  0.3521407300000000  0.0858066600000000   0.6478592700000000  0.7086786800000000  0.0858066600000000   0.2913213200000000  0.9391805900000000  0.0858066600000000   0.3753453500000000  0.3941527500000000  0.2475266700000000   0.0188074000000000  0.6246546500000000  0.2475266700000000   0.6058472500000001  0.9811926000000000  0.2475266700000000   0.7274860800000000  0.6854740699999999  0.4191399900000000   0.3145259300000000  0.0420120100000000  0.4191399900000000   0.9579879900000000  0.2725139200000000  0.4191399900000000   0.0420120100000000  0.7274860800000000  0.5808600100000000   0.6854740699999999  0.9579879900000000  0.5808600100000000   0.2725139200000000  0.3145259300000000  0.5808600100000000   0.3941527500000000  0.0188074000000000  0.7524733299999999   0.9811926000000000  0.3753453500000000  0.7524733299999999   0.6246546500000000  0.6058472500000001  0.7524733299999999   0.7086786800000000  0.0608194100000000  0.9141933400000000   0.3521407300000000  0.2913213200000000  0.9141933400000000   0.9391805900000000  0.6478592700000000  0.9141933400000000   0.6666666700000000  0.3333333300000000  0.1000079500000000   0.0000000000000000  0.0000000000000000  0.2333253800000000   0.3333333300000000  0.6666666700000000  0.4333412800000000   0.6666666700000000  0.3333333300000000  0.5666587199999999   0.0000000000000000  0.0000000000000000  0.7666746200000000   0.3333333300000000  0.6666666700000000  0.8999920500000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1 0.000 0.000 0.000