# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/674e24bb-8a2b-4d67-8e7d-e0a51b45919a/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 BaLa(BiS3)2 / P2_1/c (14) / materials id 555699](https://mdr.nims.go.jp/datasets/96d3d75a-d0e2-491a-b4cd-c6c8f784f1f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Ba La Bi S   1.0     4.1448675399999999    0.0000000000000000   -0.0009483100000000     0.0000000000000000   14.6797546600000004    0.0000000000000000    -0.7762845800000000    0.0000000000000000   16.3548254499999999 Ba La Bi S   4   4   8  24Direct   0.2540810900000000  0.7130622400000000  0.6688250099999999   0.7459189100000000  0.2130622400000000  0.8311749900000001   0.7459189100000000  0.2869377600000000  0.3311749900000000   0.2540810900000000  0.7869377600000000  0.1688250100000000   0.2909496000000000  0.8727955800000000  0.9068830300000000   0.7090504000000000  0.3727955800000000  0.5931169700000001   0.2909496000000000  0.6272044200000000  0.4068830300000000   0.7090504000000000  0.1272044200000000  0.0931169700000000   0.7718379100000000  0.5187847999999999  0.2021340200000000   0.2281620900000000  0.4812152000000000  0.7978659800000000   0.7464417600000000  0.8760056700000000  0.4700599400000000   0.7718379100000000  0.9812152000000000  0.7021340200000000   0.2281620900000000  0.0187848000000000  0.2978659800000000   0.7464417600000000  0.6239943299999999  0.9700599400000000   0.2535582400000000  0.1239943300000000  0.5299400599999999   0.2535582400000000  0.3760056700000000  0.0299400600000000   0.3156409400000000  0.0387510300000000  0.8006346799999999   0.2333532700000000  0.2927560100000000  0.4804584600000000   0.7666467299999999  0.7927560100000000  0.0195415400000000   0.2838299100000000  0.9208021300000000  0.5892279000000000   0.8373194200000000  0.0120710600000000  0.9494067200000000   0.7161700900000000  0.0791978700000000  0.4107721000000000   0.2274871100000000  0.1744056700000000  0.2174958100000000   0.1626805800000000  0.5120710600000000  0.5505932800000000   0.2274871100000000  0.3255943300000000  0.7174958100000000   0.1626805800000000  0.9879289400000000  0.0505932800000000   0.7725128900000000  0.8255943299999999  0.7825041900000000   0.7161700900000000  0.4208021300000000  0.9107721000000000   0.2838299100000000  0.5791978700000000  0.0892279000000000   0.8373194200000000  0.4879289400000000  0.4494067200000000   0.2437062400000000  0.8319397700000000  0.3679508200000000   0.6843590600000000  0.9612489700000000  0.1993653200000000   0.7666467299999999  0.7072439900000000  0.5195415400000001   0.6843590600000000  0.5387510300000000  0.6993653200000001   0.2437062400000000  0.6680602300000000  0.8679508200000000   0.2333532700000000  0.2072439900000000  0.9804584600000000   0.7562937600000000  0.3319397700000000  0.1320491800000000   0.7725128900000000  0.6744056700000001  0.2825041900000000   0.7562937600000000  0.1680602300000000  0.6320491800000000   0.3156409400000000  0.4612489700000000  0.3006346800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     1     1 0.000 0.000 0.000