# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/874ab7dc-9e0a-4ca8-bd3d-e57d02066dfe/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 Ag4P2S7 / C2/c (15) / materials id 27482](https://mdr.nims.go.jp/datasets/31e927f4-8c17-4266-a69d-665971636a7f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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/POSCAR-unitcell P S Ag   1.0    10.6999289700000002    0.0000000000000000   -0.1044246200000000     0.0000000000000000    6.4119849300000000    0.0000000000000000    -4.6344717199999996    0.0000000000000000   15.3478603699999994 P S Ag   8  28  16Direct   0.1117951200000000  0.1847946600000000  0.8578809900000000   0.6117951200000000  0.3152053400000000  0.3578809900000000   0.3882048800000000  0.3152053400000000  0.1421190100000000   0.8882048800000000  0.1847946600000000  0.6421190100000000   0.6117951200000000  0.6847946600000000  0.8578809900000000   0.1117951200000000  0.8152053400000000  0.3578809900000000   0.8882048800000000  0.8152053400000000  0.1421190100000000   0.3882048800000000  0.6847946600000000  0.6421190100000000   0.0040770400000000  0.3753832400000000  0.5970841099999999   0.4959229600000000  0.8753832400000000  0.9029158900000001   0.2614115900000000  0.6673189300000000  0.3235100400000000   0.2385884100000000  0.1673189300000000  0.1764899600000000   0.5000000000000000  0.4973249800000000  0.2500000000000000   0.0040770400000000  0.6246167600000000  0.0970841100000000   0.4959229600000000  0.1246167600000000  0.4029158900000000   0.0000000000000000  0.0026750200000000  0.7500000000000000   0.3210557200000000  0.4375356300000000  0.5609452500000001   0.1789442800000000  0.9375356300000000  0.9390547500000000   0.1789442800000000  0.0624643700000000  0.4390547500000000   0.3210557200000000  0.5624643700000000  0.0609452500000000   0.2614115900000000  0.3326810700000000  0.8235100399999999   0.2385884100000000  0.8326810700000000  0.6764899600000001   0.5040770400000000  0.8753832400000000  0.5970841099999999   0.9959229600000000  0.3753832400000000  0.9029158900000001   0.7614115900000000  0.1673189300000000  0.3235100400000000   0.7385884100000000  0.6673189300000000  0.1764899600000000   0.0000000000000000  0.9973249800000000  0.2500000000000000   0.5040770400000000  0.1246167600000000  0.0970841100000000   0.9959229600000000  0.6246167600000000  0.4029158900000000   0.5000000000000000  0.5026750200000000  0.7500000000000000   0.8210557199999999  0.9375356300000000  0.5609452500000001   0.6789442800000001  0.4375356300000000  0.9390547500000000   0.6789442800000001  0.5624643700000000  0.4390547500000000   0.8210557199999999  0.0624643700000000  0.0609452500000000   0.7614115900000000  0.8326810700000000  0.8235100399999999   0.7385884100000000  0.3326810700000000  0.6764899600000001   0.9662394700000000  0.2102160100000000  0.4472463800000000   0.0337605300000000  0.2102160100000000  0.0527536200000000   0.5337605300000000  0.2897839900000000  0.5527536200000001   0.4662394700000000  0.2897839900000000  0.9472463800000001   0.7402970300000000  0.2791213900000000  0.1633452400000000   0.2597029700000000  0.2791213900000000  0.3366547600000000   0.7597029700000000  0.2208786100000000  0.8366547600000001   0.2402970300000000  0.2208786100000000  0.6633452399999999   0.4662394700000000  0.7102160100000000  0.4472463800000000   0.5337605300000000  0.7102160100000000  0.0527536200000000   0.0337605300000000  0.7897839900000000  0.5527536200000001   0.9662394700000000  0.7897839900000000  0.9472463800000001   0.2402970300000000  0.7791213900000000  0.1633452400000000   0.7597029700000000  0.7791213900000000  0.3366547600000000   0.2597029700000000  0.7208786100000000  0.8366547600000001   0.7402970300000000  0.7208786100000000  0.6633452399999999vasp-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     1 0.000 0.000 0.000