# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1090669e-a66e-4ba6-9b9c-2f43d88ab23a/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 CdAg4Ge2S7 / Cc (9) / materials id 542200](https://mdr.nims.go.jp/datasets/8d2286b6-95cb-4289-bbcc-890acce3fad4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  56</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 = 403.382200     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 Ag Cd Ge S   1.0    17.4138497000000001    0.0000000000000000    0.0365585700000000     0.0000000000000000    6.7400195800000002    0.0000000000000000    -0.5631822700000000    0.0000000000000000   10.3562308699999992 Ag Cd Ge S  16   4   8  28Direct   0.9998845200000001  0.1689284900000000  0.9972548500000000   0.9998845200000001  0.8310715100000000  0.4972548500000000   0.5585895800000000  0.8191912400000000  0.3804597800000000   0.5585895800000000  0.1808087600000000  0.8804597800000000   0.7090169700000000  0.8027642300000000  0.0991837600000000   0.7090169700000000  0.1972357700000000  0.5991837600000001   0.7771460800000000  0.6177121900000000  0.4521665500000000   0.7771460800000000  0.3822878100000000  0.9521665499999999   0.4998845200000000  0.6689284900000000  0.9972548500000000   0.4998845200000000  0.3310715100000000  0.4972548500000000   0.0585895800000000  0.3191912400000000  0.3804597800000000   0.0585895800000000  0.6808087600000000  0.8804597800000000   0.2090169700000000  0.3027642300000000  0.0991837600000000   0.2090169700000000  0.6972357700000000  0.5991837600000001   0.2771460800000000  0.1177121900000000  0.4521665500000000   0.2771460800000000  0.8822878100000000  0.9521665499999999   0.8487036200000000  0.1709182600000000  0.2866434400000000   0.8487036200000000  0.8290817400000000  0.7866434400000000   0.3487036200000000  0.6709182600000000  0.2866434400000000   0.3487036200000000  0.3290817400000000  0.7866434400000000   0.9275090900000000  0.6707716300000000  0.1701054200000000   0.9275090900000000  0.3292283700000000  0.6701054200000001   0.6385518900000000  0.3230073300000000  0.2426284200000000   0.6385518900000000  0.6769926700000000  0.7426284200000000   0.4275090900000000  0.1707716300000000  0.1701054200000000   0.4275090900000000  0.8292283700000000  0.6701054200000001   0.1385518900000000  0.8230073300000000  0.2426284200000000   0.1385518900000000  0.1769926700000000  0.7426284200000000   0.5317069300000000  0.6679887400000000  0.5938998300000000   0.5317069300000000  0.3320112600000000  0.0938998300000000   0.6673516700000000  0.6320829700000000  0.2903519100000000   0.6673516700000000  0.3679170300000000  0.7903519100000000   0.7311085100000000  0.1740967800000000  0.1360868700000000   0.7311085100000000  0.8259032200000000  0.6360868700000000   0.8348580200000000  0.7058078999999999  0.0160603100000000   0.8348580200000000  0.2941921000000000  0.5160603100000001   0.8854269299999999  0.8152437700000000  0.3458592100000000   0.8854269299999999  0.1847562300000000  0.8458592100000000   0.9604102200000000  0.6454848100000000  0.6991366000000000   0.9604102200000000  0.3545151900000000  0.1991366000000000   0.6122360000000000  0.1590730400000000  0.4169629900000000   0.6122360000000000  0.8409269600000000  0.9169629900000000   0.0317069300000000  0.1679887400000000  0.5938998300000000   0.0317069300000000  0.8320112600000000  0.0938998300000000   0.1673516700000000  0.1320829700000000  0.2903519100000000   0.1673516700000000  0.8679170300000000  0.7903519100000000   0.2311085100000000  0.6740967800000000  0.1360868700000000   0.2311085100000000  0.3259032200000000  0.6360868700000000   0.3348580200000000  0.2058079000000000  0.0160603100000000   0.3348580200000000  0.7941921000000001  0.5160603100000001   0.3854269300000000  0.3152437700000000  0.3458592100000000   0.3854269300000000  0.6847562300000001  0.8458592100000000   0.4604102200000000  0.1454848100000000  0.6991366000000000   0.4604102200000000  0.8545151900000000  0.1991366000000000   0.1122360000000000  0.6590730400000000  0.4169629900000000   0.1122360000000000  0.3409269600000000  0.9169629900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     3     2 0.000 0.000 0.000