# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9efed489-f69c-45f4-99eb-1dc96c751245/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 Cs2Sn(AuS2)2 / Fddd (70) / materials id 561641](https://mdr.nims.go.jp/datasets/0706eb74-3f96-433b-b40b-ecb2758765f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  64</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 Cs Sn Au S   1.0     6.1236036800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1428531599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.2822918399999992 Cs Sn Au S  16   8  16  32Direct   0.0000000000000000  0.5000000000000000  0.6822835500000000   0.7500000000000000  0.7500000000000000  0.0677164500000000   0.5000000000000000  0.5000000000000000  0.8177164500000000   0.2500000000000000  0.7500000000000000  0.9322835500000000   0.0000000000000000  0.0000000000000000  0.1822835500000000   0.7500000000000000  0.2500000000000000  0.5677164500000000   0.5000000000000000  0.0000000000000000  0.3177164500000000   0.2500000000000000  0.2500000000000000  0.4322835500000000   0.5000000000000000  0.5000000000000000  0.1822835500000000   0.2500000000000000  0.7500000000000000  0.5677164500000000   0.0000000000000000  0.5000000000000000  0.3177164500000000   0.7500000000000000  0.7500000000000000  0.4322835500000000   0.5000000000000000  0.0000000000000000  0.6822835500000000   0.2500000000000000  0.2500000000000000  0.0677164500000000   0.0000000000000000  0.0000000000000000  0.8177164500000000   0.7500000000000000  0.2500000000000000  0.9322835500000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.9362696600000000   0.7500000000000000  0.7500000000000000  0.6862696600000000   0.7500000000000000  0.7500000000000000  0.8137303400000000   0.0000000000000000  0.5000000000000000  0.0637303400000000   0.0000000000000000  0.0000000000000000  0.4362696600000000   0.7500000000000000  0.2500000000000000  0.1862696600000000   0.7500000000000000  0.2500000000000000  0.3137303400000000   0.0000000000000000  0.0000000000000000  0.5637303400000000   0.5000000000000000  0.5000000000000000  0.4362696600000000   0.2500000000000000  0.7500000000000000  0.1862696600000000   0.2500000000000000  0.7500000000000000  0.3137303400000000   0.5000000000000000  0.5000000000000000  0.5637303400000000   0.5000000000000000  0.0000000000000000  0.9362696600000000   0.2500000000000000  0.2500000000000000  0.6862696600000000   0.2500000000000000  0.2500000000000000  0.8137303400000000   0.5000000000000000  0.0000000000000000  0.0637303400000000   0.7112007600000000  0.6031960000000001  0.9399253800000000   0.0387992400000000  0.8531960000000001  0.6899253800000000   0.2887992400000000  0.6031960000000001  0.0600746200000000   0.4612007600000000  0.6468039999999999  0.6899253800000000   0.4612007600000000  0.8531960000000001  0.8100746200000000   0.0387992400000000  0.6468039999999999  0.8100746200000000   0.7112007600000000  0.3968040000000000  0.0600746200000000   0.2887992400000000  0.3968040000000000  0.9399253800000000   0.7112007600000000  0.1031960000000000  0.4399253800000000   0.0387992400000000  0.3531960000000000  0.1899253800000000   0.2887992400000000  0.1031960000000000  0.5600746200000000   0.4612007600000000  0.1468040000000000  0.1899253800000000   0.4612007600000000  0.3531960000000000  0.3100746200000000   0.0387992400000000  0.1468040000000000  0.3100746200000000   0.7112007600000000  0.8968040000000000  0.5600746200000000   0.2887992400000000  0.8968040000000000  0.4399253800000000   0.2112007600000000  0.6031960000000001  0.4399253800000000   0.5387992400000000  0.8531960000000001  0.1899253800000000   0.7887992400000000  0.6031960000000001  0.5600746200000000   0.9612007600000000  0.6468039999999999  0.1899253800000000   0.9612007600000000  0.8531960000000001  0.3100746200000000   0.5387992400000000  0.6468039999999999  0.3100746200000000   0.2112007600000000  0.3968040000000000  0.5600746200000000   0.7887992400000000  0.3968040000000000  0.4399253800000000   0.2112007600000000  0.1031960000000000  0.9399253800000000   0.5387992400000000  0.3531960000000000  0.6899253800000000   0.7887992400000000  0.1031960000000000  0.0600746200000000   0.9612007600000000  0.1468040000000000  0.6899253800000000   0.9612007600000000  0.3531960000000000  0.8100746200000000   0.5387992400000000  0.1468040000000000  0.8100746200000000   0.2112007600000000  0.8968040000000000  0.0600746200000000   0.7887992400000000  0.8968040000000000  0.9399253800000000vasp-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     3     1     1 0.000 0.000 0.000