# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f77fe422-f192-4738-8046-e8a215321e16/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 Tb2Ba4Cd3S10 / Cmc2_1 (36) / materials id 17513](https://mdr.nims.go.jp/datasets/2692d8d5-f400-4304-9132-b7af7f74bbaa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cd Ba Tb   1.0     4.1326982599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8205360800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.4263289499999985 S Cd Ba Tb  40  12  16   8Direct   0.0000000000000000  0.5779897899999999  0.3209840600000000   0.5000000000000000  0.9220102100000001  0.8209840600000000   0.0000000000000000  0.5932224200000000  0.1841577000000000   0.5000000000000000  0.9067775800000000  0.6841577000000000   0.0000000000000000  0.6514732300000000  0.4893700400000000   0.5000000000000000  0.8485267700000000  0.9893700400000000   0.0000000000000000  0.6563249799999999  0.0181446300000000   0.5000000000000000  0.8436750200000001  0.5181446300000000   0.0000000000000000  0.7658915800000000  0.7694052400000000   0.5000000000000000  0.7341084200000000  0.2694052400000000   0.0000000000000000  0.7878410400000000  0.3766900800000000   0.5000000000000000  0.7121589600000000 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0.8467022500000000  0.0441218200000000   0.5000000000000000  0.6532977500000000  0.5441218200000000   0.5000000000000000  0.2828022700000000  0.2317828700000000   0.0000000000000000  0.2171977300000000  0.7317828700000000   0.5000000000000000  0.3397564200000000  0.4613405500000000   0.0000000000000000  0.1602435800000000  0.9613405500000000   0.5000000000000000  0.3467022500000000  0.0441218200000000   0.0000000000000000  0.1532977500000000  0.5441218200000000   0.5000000000000000  0.9049449200000000  0.3386397700000000   0.0000000000000000  0.5950550800000001  0.8386397700000000   0.5000000000000000  0.9256779800000000  0.1563157500000000   0.0000000000000000  0.5743220200000000  0.6563157500000000   0.0000000000000000  0.8359159400000000  0.6099132199999999   0.5000000000000000  0.6640840600000000  0.1099132200000000   0.0000000000000000  0.8386014800000000  0.8915392300000000   0.5000000000000000  0.6613985200000000  0.3915392300000000   0.0000000000000000  0.4049449200000000  0.3386397700000000   0.5000000000000000  0.0950550800000000  0.8386397700000000   0.0000000000000000  0.4256779800000000  0.1563157500000000   0.5000000000000000  0.0743220200000000  0.6563157500000000   0.5000000000000000  0.3359159400000000  0.6099132199999999   0.0000000000000000  0.1640840600000000  0.1099132200000000   0.5000000000000000  0.3386014800000000  0.8915392300000000   0.0000000000000000  0.1613985200000000  0.3915392300000000   0.5000000000000000  0.9960925400000000  0.4994442100000000   0.0000000000000000  0.5039074600000000  0.9994442100000001   0.0000000000000000  0.9184648300000000  0.7536133400000000   0.5000000000000000  0.5815351700000000  0.2536133400000000   0.0000000000000000  0.4960925400000000  0.4994442100000000   0.5000000000000000  0.0039074600000000  0.9994442100000001   0.5000000000000000  0.4184648300000000  0.7536133400000000   0.0000000000000000  0.0815351700000000  0.2536133400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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