# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62e12441-3096-4a9f-8a9a-f7230fd4b178/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 K3AsS4 / Pnma (62) / materials id 3797](https://mdr.nims.go.jp/datasets/6148a3c0-9fcb-433c-b90b-9c0c3e71bfe3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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/POSCAR-unitcell S K As   1.0     9.0542186699999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5453792499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4191465500000007 S K As  16  12   4Direct   0.8467426800000000  0.5793686900000000  0.5330824000000001   0.1532573200000000  0.0793686900000000  0.4669176000000000   0.6532573200000000  0.0793686900000000  0.0330824000000000   0.3467426800000000  0.5793686900000000  0.9669176000000000   0.5120557600000000  0.7500000000000000  0.5912368400000000   0.4879442400000000  0.2500000000000000  0.4087631600000000   0.9879442400000000  0.2500000000000000  0.0912368400000000   0.0120557600000000  0.7500000000000000  0.9087631600000000   0.8467426800000000  0.9206313100000000  0.5330824000000001   0.1532573200000000  0.4206313100000000  0.4669176000000000   0.6532573200000000  0.4206313100000000  0.0330824000000000   0.3467426800000000  0.9206313100000000  0.9669176000000000   0.6840519000000000  0.7500000000000000  0.2520762600000000   0.1840519000000000  0.7500000000000000  0.2479237400000000   0.8159481000000000  0.2500000000000000  0.7520762599999999   0.3159481000000000  0.2500000000000000  0.7479237400000001   0.9376382200000000  0.9560196100000000  0.1993622100000000   0.3582981600000000  0.2500000000000000  0.0777932400000000   0.8582981600000000  0.2500000000000000  0.4222067600000000   0.1417018400000000  0.7500000000000000  0.5777932400000000   0.9376382200000000  0.5439803900000000  0.1993622100000000   0.0623617800000000  0.0439803900000000  0.8006377900000000   0.5623617800000000  0.0439803900000000  0.6993622100000000   0.4376382200000000  0.5439803900000000  0.3006377900000000   0.4376382200000000  0.9560196100000000  0.3006377900000000   0.0623617800000000  0.4560196100000000  0.8006377900000000   0.5623617800000000  0.4560196100000000  0.6993622100000000   0.6417018400000001  0.7500000000000000  0.9222067600000000   0.7241502799999999  0.7500000000000000  0.4797367500000000   0.2758497200000000  0.2500000000000000  0.5202632500000000   0.7758497200000000  0.2500000000000000  0.9797367500000000   0.2241502800000000  0.7500000000000000  0.0202632500000000vasp-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     2     2     2 0.000 0.000 0.000