# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4bb6adbb-a57b-4209-abfa-132c318ecd20/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 Ag2H12S(NO)4 / P-42_1c (114) / materials id 723002](https://mdr.nims.go.jp/datasets/c282c4b3-1fe7-44bb-a837-12c1186aa662)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 H S N O   1.0     8.4630863600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4630863600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1561089999999998 Ag H S N O   4  24   2   8   8Direct   0.0000000000000000  0.5000000000000000  0.4995666300000000   0.5000000000000000  0.0000000000000000  0.0004333700000000   0.5000000000000000  0.0000000000000000  0.5004333700000000   0.0000000000000000  0.5000000000000000  0.9995666300000000   0.7100328600000000  0.4028557500000000  0.6204978500000000   0.2100328600000000  0.0971442500000000  0.8795021500000000   0.2899671400000000  0.5971442499999999  0.6204978500000000   0.7899671400000000  0.9028557500000000  0.8795021500000000   0.5971442499999999  0.7100328600000000  0.3795021500000000   0.9028557500000000  0.2100328600000000  0.1204978500000000   0.4028557500000000  0.2899671400000000  0.3795021500000000   0.0971442500000000  0.7899671400000000  0.1204978500000000   0.7965725800000000  0.2736869600000000  0.4506399600000000   0.2965725800000000  0.2263130400000000  0.0493600400000000   0.2034274200000000  0.7263130400000000  0.4506399600000000   0.7034274200000000  0.7736869600000000  0.0493600400000000   0.7263130400000000  0.7965725800000000  0.5493600400000000   0.7736869600000000  0.2965725800000000  0.9506399600000000   0.2736869600000000  0.2034274200000000  0.5493600400000000   0.2263130400000000  0.7034274200000000  0.9506399600000000   0.7174245299999999  0.4430824600000000  0.3534374600000000   0.2174245300000000  0.0569175400000000  0.1465625400000000   0.2825754700000000  0.5569175399999999  0.3534374600000000   0.7825754700000001  0.9430824600000000  0.1465625400000000   0.5569175399999999  0.7174245299999999  0.6465625400000000   0.9430824600000000  0.2174245300000000  0.8534374600000000   0.4430824600000000  0.2825754700000000  0.6465625400000000   0.0569175400000000  0.7825754700000001  0.8534374600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7787678300000000  0.3927347000000000  0.4820737500000000   0.2787678300000000  0.1072653000000000  0.0179262500000000   0.2212321700000000  0.6072653000000000  0.4820737500000000   0.7212321700000000  0.8927347000000000  0.0179262500000000   0.6072653000000000  0.7787678300000000  0.5179262499999999   0.8927347000000000  0.2787678300000000  0.9820737500000000   0.3927347000000000  0.2212321700000000  0.5179262499999999   0.1072653000000000  0.7212321700000000  0.9820737500000000   0.5706556800000000  0.3744322300000000  0.8606951100000000   0.0706556800000000  0.1255677700000000  0.6393048900000000   0.4293443200000000  0.6255677700000000  0.8606951100000000   0.9293443200000000  0.8744322300000000  0.6393048900000000   0.6255677700000000  0.5706556800000000  0.1393048900000000   0.8744322300000000  0.0706556800000000  0.3606951100000000   0.3744322300000000  0.4293443200000000  0.1393048900000000   0.1255677700000000  0.9293443200000000  0.3606951100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     3 0.000 0.000 0.000