# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a405fdf-142e-4c9c-8d2d-1f3cd853e4c7/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 Sr(H2O3)2 / C2/c (15) / materials id 625812](https://mdr.nims.go.jp/datasets/a77d676f-f4b8-492a-bf2b-5df208cd15d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Sr H O   1.0     7.7542367600000004    0.0000000000000000   -0.1603603000000000     0.0000000000000000    8.5207292700000004    0.0000000000000000    -0.1865063300000000    0.0000000000000000    6.0247947899999996 Sr H O   4  16  24Direct   0.5000000000000000  0.6871536800000000  0.2500000000000000   0.5000000000000000  0.3128463200000000  0.7500000000000000   0.0000000000000000  0.1871536800000000  0.2500000000000000   0.0000000000000000  0.8128463200000000  0.7500000000000000   0.1524501500000000  0.1709397300000000  0.7607139199999999   0.8475498500000000  0.1709397300000000  0.7392860800000001   0.8475498500000000  0.8290602700000000  0.2392860800000000   0.1524501500000000  0.8290602700000000  0.2607139200000000   0.3345035500000000  0.9538208200000000  0.5724557400000000   0.3345035500000000  0.0461791800000000  0.0724557400000000   0.6654964500000000  0.0461791800000000  0.4275442600000000   0.6654964500000000  0.9538208200000000  0.9275442600000000   0.6524501500000000  0.6709397300000000  0.7607139199999999   0.3475498500000000  0.6709397300000000  0.7392860800000001   0.3475498500000000  0.3290602700000000  0.2392860800000000   0.6524501500000000  0.3290602700000000  0.2607139200000000   0.8345035500000000  0.4538208200000000  0.5724557400000000   0.8345035500000000  0.5461791800000000  0.0724557400000000   0.1654964500000000  0.5461791800000000  0.4275442600000000   0.1654964500000000  0.4538208200000000  0.9275442600000000   0.1406027800000000  0.0850185100000000  0.6254725200000000   0.8593972200000000  0.0850185100000000  0.8745274800000000   0.8593972200000000  0.9149814900000000  0.3745274800000000   0.1406027800000000  0.9149814900000000  0.1254725200000000   0.3215954600000000  0.0759414300000000  0.5691332400000000   0.6784045400000001  0.0759414300000000  0.9308667600000000   0.6784045400000001  0.9240585700000000  0.4308667600000000   0.3215954600000000  0.9240585700000000  0.0691332400000000   0.3201509700000000  0.2204248900000000  0.0763668900000000   0.6798490300000000  0.2204248900000000  0.4236331100000000   0.6798490300000000  0.7795751100000000  0.9236331100000000   0.3201509700000000  0.7795751100000000  0.5763668900000001   0.6406027800000000  0.5850185100000000  0.6254725200000000   0.3593972200000000  0.5850185100000000  0.8745274800000000   0.3593972200000000  0.4149814900000000  0.3745274800000000   0.6406027800000000  0.4149814900000000  0.1254725200000000   0.8215954599999999  0.5759414300000000  0.5691332400000000   0.1784045400000000  0.5759414300000000  0.9308667600000000   0.1784045400000000  0.4240585700000000  0.4308667600000000   0.8215954599999999  0.4240585700000000  0.0691332400000000   0.8201509700000000  0.7204248900000000  0.0763668900000000   0.1798490300000000  0.7204248900000000  0.4236331100000000   0.1798490300000000  0.2795751100000000  0.9236331100000000   0.8201509700000000  0.2795751100000000  0.5763668900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2     3 0.000 0.000 0.000