# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/182cef5e-8d33-4d48-a2fc-ed44c69ad396/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 TaTl(CuS2)2 / Ama2 (40) / materials id 9815](https://mdr.nims.go.jp/datasets/ef48580f-86a4-477b-a665-1baa6cbcbd56)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</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 = 479.242400     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 Cu Ta Tl   1.0     7.2439698100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8547628299999985    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4555464699999998 S Cu Ta Tl  16   8   4   4Direct   0.5056940900000000  0.3919302800000000  0.2504672300000000   0.4943059100000000  0.1080697200000000  0.7504672300000000   0.9943059100000000  0.3919302800000000  0.2504672300000000   0.0056940900000000  0.1080697200000000  0.7504672300000000   0.2500000000000000  0.2854446000000000  0.7443858100000000   0.7500000000000000  0.0068083700000000  0.2627246000000000   0.2500000000000000  0.4931916300000000  0.7627246000000000   0.7500000000000000  0.2145554000000000  0.2443858100000000   0.5056940900000000  0.8919302800000000  0.7504672300000000   0.4943059100000000  0.6080697200000000  0.2504672300000000   0.9943059100000000  0.8919302800000000  0.7504672300000000   0.0056940900000000  0.6080697200000000  0.2504672300000000   0.2500000000000000  0.7854445999999999  0.2443858100000000   0.7500000000000000  0.5068083700000000  0.7627246000000000   0.2500000000000000  0.9931916300000000  0.2627246000000000   0.7500000000000000  0.7145554000000001  0.7443858100000000   0.7500000000000000  0.1082596300000000  0.0029225300000000   0.0000000000000000  0.0000000000000000  0.5230722200000000   0.2500000000000000  0.3917403700000000  0.5029225300000000   0.5000000000000000  0.0000000000000000  0.5230722200000000   0.7500000000000000  0.6082596300000001  0.5029225300000000   0.0000000000000000  0.5000000000000000  0.0230722200000000   0.2500000000000000  0.8917403699999999  0.0029225300000000   0.5000000000000000  0.5000000000000000  0.0230722200000000   0.2500000000000000  0.3856725900000000  0.0027893600000000   0.7500000000000000  0.1143274100000000  0.5027893600000000   0.2500000000000000  0.8856725900000000  0.5027893600000000   0.7500000000000000  0.6143274100000000  0.0027893600000000   0.2500000000000000  0.1814926500000000  0.2761711000000000   0.7500000000000000  0.3185073500000000  0.7761711000000000   0.2500000000000000  0.6814926500000000  0.7761711000000000   0.7500000000000000  0.8185073500000000  0.2761711000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1     4 0.000 0.000 0.000