# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69eba8c9-b239-42d2-a79e-ea33fd16091c/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 Tl3AsS4 / Pnma (62) / materials id 5704](https://mdr.nims.go.jp/datasets/7643de62-2e31-4630-9eaf-5037904799b5)

## 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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 As Tl   1.0     8.8096667300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6383459800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0211211799999997 S As Tl  16   4  12Direct   0.9920062500000000  0.2500000000000000  0.9318667600000000   0.5079937500000000  0.7500000000000000  0.4318667600000000   0.4920062500000000  0.2500000000000000  0.5681332400000000   0.0079937500000000  0.7500000000000000  0.0681332400000000   0.8466916600000001  0.4173481500000000  0.5345352700000000   0.3466916600000000  0.0826518500000000  0.9654647300000000   0.6533083399999999  0.5826518500000000  0.0345352700000000   0.1533083400000000  0.9173481500000000  0.4654647300000000   0.1533083400000000  0.5826518500000000  0.4654647300000000   0.6533083399999999  0.9173481500000000  0.0345352700000000   0.3466916600000000  0.4173481500000000  0.9654647300000000   0.8466916600000001  0.0826518500000000  0.5345352700000000   0.6917818700000000  0.2500000000000000  0.2305118800000000   0.1917818700000000  0.2500000000000000  0.2694881200000000   0.8082181300000000  0.7500000000000000  0.7305118800000000   0.3082181300000000  0.7500000000000000  0.7694881200000000   0.2806179600000000  0.7500000000000000  0.5271497700000001   0.2193820400000000  0.2500000000000000  0.0271497700000000   0.7806179600000001  0.7500000000000000  0.9728502300000000   0.7193820399999999  0.2500000000000000  0.4728502300000000   0.9339289200000001  0.4509423200000000  0.1940722300000000   0.4339289200000000  0.0490576800000000  0.3059277700000000   0.5660710799999999  0.5490576800000000  0.6940722300000000   0.0660710800000000  0.9509423200000000  0.8059277700000000   0.0660710800000000  0.5490576800000000  0.8059277700000000   0.5660710799999999  0.9509423200000000  0.6940722300000000   0.4339289200000000  0.4509423200000000  0.3059277700000000   0.9339289200000001  0.0490576800000000  0.1940722300000000   0.3906460700000000  0.7500000000000000  0.1092437600000000   0.8906460700000000  0.7500000000000000  0.3907562400000000   0.1093539300000000  0.2500000000000000  0.6092437600000000   0.6093539299999999  0.2500000000000000  0.8907562400000000vasp-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