# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7dcdaefc-af6b-4acc-9ad7-ac733dd703d4/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 Ag5Hg4P8Cl5 / C2/m (12) / materials id 568540](https://mdr.nims.go.jp/datasets/98bb8dc7-f22e-4259-bb8d-14b5cc02cb85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</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>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  20</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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/POSCAR-unitcell Ag Hg P Cl   1.0    14.3799594299999995    0.0000000000000000    0.0210841900000000     0.0000000000000000   10.8918872499999999    0.0000000000000000    -1.4576954700000000    0.0000000000000000    6.0380815300000004 Ag Hg P Cl  10   8  16  10Direct   0.5000000000000000  0.3595983000000000  0.0000000000000000   0.2092232700000000  0.0000000000000000  0.9414759600000000   0.7907767300000000  0.0000000000000000  0.0585240400000000   0.5000000000000000  0.6404017000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.8595983000000000  0.0000000000000000   0.7092232700000001  0.5000000000000000  0.9414759600000000   0.2907767300000000  0.5000000000000000  0.0585240400000000   0.0000000000000000  0.1404017000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3461338800000000  0.1712069200000000  0.4685988600000000   0.6538661200000000  0.8287930800000000  0.5314011400000000   0.3461338800000000  0.8287930800000000  0.4685988600000000   0.6538661200000000  0.1712069200000000  0.5314011400000000   0.8461338800000000  0.6712069199999999  0.4685988600000000   0.1538661200000000  0.3287930800000000  0.5314011400000000   0.8461338800000000  0.3287930800000000  0.4685988600000000   0.1538661200000000  0.6712069199999999  0.5314011400000000   0.5526429300000000  0.3479932600000000  0.3973585600000000   0.4473570700000000  0.3479932600000000  0.6026414400000000   0.1423186400000000  0.0000000000000000  0.5557932100000000   0.5526429300000000  0.6520067400000000  0.3973585600000000   0.2400841500000000  0.0000000000000000  0.3357012400000000   0.8576813599999999  0.0000000000000000  0.4442067900000000   0.4473570700000000  0.6520067400000000  0.6026414400000000   0.7599158500000001  0.0000000000000000  0.6642987600000000   0.0526429300000000  0.8479932600000000  0.3973585600000000   0.9473570700000000  0.8479932600000000  0.6026414400000000   0.6423186400000001  0.5000000000000000  0.5557932100000000   0.0526429300000000  0.1520067400000000  0.3973585600000000   0.7400841499999999  0.5000000000000000  0.3357012400000000   0.3576813600000000  0.5000000000000000  0.4442067900000000   0.9473570700000000  0.1520067400000000  0.6026414400000000   0.2599158500000000  0.5000000000000000  0.6642987600000000   0.6388355100000001  0.1639140900000000  0.0248839500000000   0.3611644900000000  0.8360859100000000  0.9751160500000000   0.3611644900000000  0.1639140900000000  0.9751160500000000   0.6388355100000001  0.8360859100000000  0.0248839500000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.1388355100000000  0.6639140900000000  0.0248839500000000   0.8611644899999999  0.3360859100000000  0.9751160500000000   0.8611644899999999  0.6639140900000000  0.9751160500000000   0.1388355100000000  0.3360859100000000  0.0248839500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     1     2     3 0.000 0.000 0.000