# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4092beb6-2831-4ccf-9085-0b390b58febb/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 KSrAs(H4O3)4 / I4_1md (109) / materials id 703559](https://mdr.nims.go.jp/datasets/60171ff0-ac20-4e4f-b754-392743348ba9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</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 K Sr As H O   1.0     7.0751447399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0751447399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.4695663900000007 K Sr As H O   4   4   4  64  48Direct   0.5000000000000000  0.5000000000000000  0.0892756600000000   0.5000000000000000  0.0000000000000000  0.3392756600000000   0.0000000000000000  0.0000000000000000  0.5892756600000000   0.0000000000000000  0.5000000000000000  0.8392756600000000   0.5000000000000000  0.5000000000000000  0.2493835600000000   0.0000000000000000  0.5000000000000000  0.9993835599999999   0.0000000000000000  0.0000000000000000  0.7493835600000001   0.5000000000000000  0.0000000000000000  0.4993835600000000   0.0000000000000000  0.0000000000000000  0.1727030500000000   0.0000000000000000  0.5000000000000000  0.4227030500000000   0.5000000000000000  0.5000000000000000  0.6727030500000000   0.5000000000000000  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0.7162116400000000  0.6768034500000000   0.2837883600000000  0.5000000000000000  0.9268034500000000   0.7162116400000000  0.5000000000000000  0.9268034500000000   0.2815300600000000  0.0000000000000000  0.6783899799999999   0.7184699400000000  0.0000000000000000  0.6783899799999999   0.0000000000000000  0.7815300600000000  0.9283899799999999   0.0000000000000000  0.2184699400000000  0.9283899799999999   0.2442097300000000  0.2300715300000000  0.7957151500000000   0.7557902700000000  0.7699284700000000  0.7957151500000000   0.7300715300000000  0.2442097300000000  0.5457151499999999   0.2699284700000000  0.7557902700000000  0.5457151499999999   0.2442097300000000  0.7699284700000000  0.7957151500000000   0.7557902700000000  0.2300715300000000  0.7957151500000000   0.7300715300000000  0.7557902700000000  0.5457151499999999   0.2699284700000000  0.2442097300000000  0.5457151499999999vasp-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     3     1 0.000 0.000 0.000