# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ae20cf5-49b1-4476-9cfe-41767f16a3e0/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 Ag2Hg7(P4Br3)2 / C2/m (12) / materials id 571425](https://mdr.nims.go.jp/datasets/9b1c4e54-965b-4efd-bc6e-2c9acbc1b209)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  28</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>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Br   1.0    12.7342755200000006    0.0000000000000000    0.0693797400000000     0.0000000000000000   10.9003587199999998    0.0000000000000000    -1.5555873899999999    0.0000000000000000    7.9753891100000001 Ag Hg P Br   4  14  16  12Direct   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.9517127700000000  0.6831731300000000  0.2347438400000000   0.2259776200000000  0.5000000000000000  0.1366963000000000   0.9517127700000000  0.3168268700000000  0.2347438400000000   0.0482872300000000  0.3168268700000000  0.7652561600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7740223800000000  0.5000000000000000  0.8633037000000000   0.0482872300000000  0.6831731300000000  0.7652561600000000   0.4517127700000000  0.1831731300000000  0.2347438400000000   0.7259776200000000  0.0000000000000000  0.1366963000000000   0.4517127700000000  0.8168268700000000  0.2347438400000000   0.5482872300000000  0.8168268700000000  0.7652561600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2740223800000000  0.0000000000000000  0.8633037000000000   0.5482872300000000  0.1831731300000000  0.7652561600000000   0.0822330000000000  0.8420011300000000  0.5742844800000000   0.5858216300000000  0.5000000000000000  0.7439627600000001   0.9356262700000000  0.5000000000000000  0.0683324500000000   0.9177670000000000  0.1579988700000000  0.4257155200000000   0.4141783700000000  0.5000000000000000  0.2560372400000000   0.0822330000000000  0.1579988700000000  0.5742844800000000   0.9177670000000000  0.8420011300000000  0.4257155200000000   0.0643737300000000  0.5000000000000000  0.9316675500000000   0.5822330000000000  0.3420011300000000  0.5742844800000000   0.0858216300000000  0.0000000000000000  0.7439627600000001   0.4356262700000000  0.0000000000000000  0.0683324500000000   0.4177670000000000  0.6579988700000000  0.4257155200000000   0.9141783700000000  0.0000000000000000  0.2560372400000000   0.5822330000000000  0.6579988700000000  0.5742844800000000   0.4177670000000000  0.3420011300000000  0.4257155200000000   0.5643737300000000  0.0000000000000000  0.9316675500000000   0.1559352300000000  0.7914099900000000  0.1480527700000000   0.1433397300000000  0.5000000000000000  0.4542803400000000   0.8566602700000000  0.5000000000000000  0.5457196600000001   0.1559352300000000  0.2085900100000000  0.1480527700000000   0.8440647700000000  0.7914099900000000  0.8519472299999999   0.8440647700000000  0.2085900100000000  0.8519472299999999   0.6559352300000000  0.2914099900000000  0.1480527700000000   0.6433397300000000  0.0000000000000000  0.4542803400000000   0.3566602700000000  0.0000000000000000  0.5457196600000001   0.6559352300000000  0.7085900100000000  0.1480527700000000   0.3440647700000000  0.2914099900000000  0.8519472299999999   0.3440647700000000  0.7085900100000000  0.8519472299999999vasp-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     2     2 0.000 0.000 0.000