# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52b718ab-18aa-4e9b-877f-70249006af61/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 TlAsS2 / P2_1/c (14) / materials id 4988](https://mdr.nims.go.jp/datasets/d73d4321-80ea-482b-a351-10b46612f489)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</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     6.0527938900000002    0.0000000000000000    0.0794436700000000     0.0000000000000000   11.2198017100000005    0.0000000000000000    -3.1897858900000000    0.0000000000000000   11.6526672199999997 S As Tl  16   8   8Direct   0.5903536700000001  0.2075118600000000  0.1658306000000000   0.2619326500000000  0.5412038600000000  0.6773367800000001   0.7380673500000000  0.0412038600000000  0.8226632200000000   0.7380673500000000  0.4587961400000000  0.3226632200000000   0.2619326500000000  0.9587961400000000  0.1773367800000000   0.5903536700000001  0.2924881400000000  0.6658306000000001   0.4096463300000000  0.7924881400000000  0.8341693999999999   0.4096463300000000  0.7075118600000000  0.3341694000000000   0.7128082600000001  0.6805863999999999  0.1224178900000000   0.2871917400000000  0.1805864000000000  0.3775821100000000   0.2871917400000000  0.3194136000000000  0.8775821100000000   0.1925533200000000  0.0634837400000000  0.6498534499999999   0.1925533200000000  0.4365162600000000  0.1498534500000000   0.8074466800000000  0.9365162600000000  0.3501465500000000   0.8074466800000000  0.5634837400000000  0.8501465500000001   0.7128082600000001  0.8194136000000000  0.6224178899999999   0.7699734900000000  0.6673698000000000  0.3088443300000000   0.5477091400000000  0.0878256900000000  0.6357907600000000   0.4522908600000000  0.5878256900000001  0.8642092400000000   0.4522908600000000  0.9121743100000000  0.3642092400000000   0.5477091400000000  0.4121743100000000  0.1357907600000000   0.2300265100000000  0.3326302000000000  0.6911556700000000   0.7699734900000000  0.8326302000000000  0.8088443300000000   0.2300265100000000  0.1673698000000000  0.1911556700000000   0.1620974100000000  0.6830957500000000  0.0579879200000000   0.8379025900000000  0.1830957500000000  0.4420120800000000   0.8379025900000000  0.3169042500000000  0.9420120800000000   0.1620974100000000  0.8169042500000000  0.5579879200000000   0.7250660500000000  0.9391225900000000  0.0988878300000000   0.2749339500000000  0.4391225900000000  0.4011121700000000   0.2749339500000000  0.0608774100000000  0.9011121700000000   0.7250660500000000  0.5608774100000000  0.5988878300000000vasp-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     3     2     2 0.000 0.000 0.000