# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ff4b4e7-5d4f-40a8-9d73-ed1523cf64b1/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 Sr5As3H / P6_3/mcm (193) / materials id 24338](https://mdr.nims.go.jp/datasets/b5055d1a-eecf-4f9a-bc93-d8112545c79f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  80</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 H As Sr   1.0     8.8819314299999998    0.0000000000000000    0.0000000000000000    -4.4409657100000004    7.6919782500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9850036099999997 H As Sr   2   6  10Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3924367000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6075633000000000  0.7500000000000000   0.3924367000000000  0.3924367000000000  0.7500000000000000   0.6075633000000000  0.6075633000000000  0.2500000000000000   0.0000000000000000  0.3924367000000000  0.2500000000000000   0.6075633000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2484263800000000  0.7500000000000000   0.7515736200000001  0.0000000000000000  0.2500000000000000   0.7515736200000001  0.7515736200000001  0.7500000000000000   0.2484263800000000  0.2484263800000000  0.2500000000000000   0.0000000000000000  0.7515736200000001  0.2500000000000000   0.2484263800000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     3 0.000 0.000 0.000