# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8adcc73-d801-4fcc-a9d8-1d2f63cb8237/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 ZnAgPS4 / Pna2_1 (33) / materials id 558807](https://mdr.nims.go.jp/datasets/aa9a1abd-e703-4198-b82d-f35df10ba501)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 = 387.224500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Zn Ag P S   1.0    12.4053517099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4331794799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0341972100000003 Zn Ag P S   4   4   4  16Direct   0.6603279399999999  0.5093400600000000  0.5021655199999999   0.3396720600000000  0.4906599400000000  0.0021655200000000   0.1603279400000000  0.9906599400000000  0.5021655199999999   0.8396720600000001  0.0093400600000000  0.0021655200000000   0.4265362000000000  0.2306806900000000  0.4993341300000000   0.0734638000000000  0.7306806900000000  0.9993341300000000   0.5734638000000001  0.7693193100000000  0.9993341300000000   0.9265362000000000  0.2693193100000000  0.4993341300000000   0.4059686900000000  0.7362358300000000  0.5057297800000000   0.0940313100000000  0.2362358300000000  0.0057297800000000   0.9059686900000000  0.7637641700000000  0.5057297800000000   0.5940313100000000  0.2637641700000000  0.0057297800000000   0.8250742799999999  0.9884580500000000  0.6154556900000000   0.6749257200000001  0.4884580500000000  0.1154556900000000   0.8875165100000000  0.7399114099999999  0.1657845700000000   0.3875165100000000  0.7600885900000001  0.1657845700000000   0.8339127300000000  0.5442471400000000  0.6523045500000000   0.3339127300000000  0.9557528600000000  0.6523045500000000   0.5662154500000001  0.7689954100000000  0.5885250399999999   0.1749257200000000  0.0115419500000000  0.1154556900000000   0.0662154500000000  0.7310045900000000  0.5885250399999999   0.6124834900000000  0.2399114100000000  0.6657845700000000   0.4337845500000000  0.2310045900000000  0.0885250400000000   0.1660872700000000  0.4557528600000000  0.1523045500000000   0.6660872700000000  0.0442471400000000  0.1523045500000000   0.1124834900000000  0.2600885900000000  0.6657845700000000   0.9337845500000000  0.2689954100000000  0.0885250400000000   0.3250742800000000  0.5115419500000000  0.6154556900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     2     3     3 0.000 0.000 0.000