# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba2a0e5d-c97b-4d71-a2d3-bdf7364586f4/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 Cs3MgH5 / P4/ncc (130) / materials id 23947](https://mdr.nims.go.jp/datasets/24f9ee5d-7ff6-4b1d-82fc-142133d28a51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 H Mg Cs   1.0     8.1474210300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1474210300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5909060299999993 H Mg Cs  20   4  12Direct   0.0000000000000000  0.5000000000000000  0.7499103700000000   0.5000000000000000  0.0000000000000000  0.7500896300000000   0.5000000000000000  0.0000000000000000  0.2500896300000000   0.0000000000000000  0.5000000000000000  0.2499103700000000   0.3717487500000000  0.6287969900000000  0.5892822700000000   0.6282512499999999  0.3712030100000000  0.5892822700000000   0.6287969900000000  0.3717487500000000  0.9107177300000000   0.1287969900000000  0.1282512500000000  0.5892822700000000   0.8712030100000000  0.8717487500000000  0.5892822700000000   0.1282512500000000  0.1287969900000000  0.9107177300000000   0.8717487500000000  0.8712030100000000  0.9107177300000000   0.3712030100000000  0.6282512499999999  0.9107177300000000   0.1282512500000000  0.8712030100000000  0.4107177300000000   0.8717487500000000  0.1287969900000000  0.4107177300000000   0.8712030100000000  0.1282512500000000  0.0892822700000000   0.3712030100000000  0.3717487500000000  0.4107177300000000   0.1287969900000000  0.8717487500000000  0.0892822700000000   0.6282512499999999  0.6287969900000000  0.0892822700000000   0.3717487500000000  0.3712030100000000  0.0892822700000000   0.6287969900000000  0.6282512499999999  0.4107177300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.4999733700000000   0.5000000000000000  0.0000000000000000  0.0000266300000000   0.5000000000000000  0.0000000000000000  0.5000266300000000   0.0000000000000000  0.5000000000000000  0.9999733700000000   0.6773529000000000  0.6773529000000000  0.7500000000000000   0.8226471000000000  0.1773529000000000  0.7500000000000000   0.1773529000000000  0.8226471000000000  0.7500000000000000   0.3226471000000000  0.3226471000000000  0.7500000000000000   0.8226471000000000  0.8226471000000000  0.2500000000000000   0.6773529000000000  0.3226471000000000  0.2500000000000000   0.3226471000000000  0.6773529000000000  0.2500000000000000   0.1773529000000000  0.1773529000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2 0.000 0.000 0.000