# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05317cb7-2f28-4aca-bf13-6f7b3e80dc08/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 SnHg6(P2Cl3)2 / P2_13 (198) / materials id 568612](https://mdr.nims.go.jp/datasets/faf3581b-76cc-45e7-b2f0-ed71de8307f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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>  24</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 = 341.213600     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 Sn Hg P Cl   1.0    11.8721316100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8721316100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8721316100000003 Sn Hg P Cl   4  24  16  24Direct   0.7226265900000000  0.7226265900000000  0.7226265900000000   0.7773734100000000  0.2773734100000000  0.2226265900000000   0.2226265900000000  0.7773734100000000  0.2773734100000000   0.2773734100000000  0.2226265900000000  0.7773734100000000   0.9719991400000000  0.0150454300000000  0.7604765300000000   0.9775819100000001  0.7627757400000000  0.4646838700000000   0.5280008600000000  0.9849545700000000  0.2604765300000000   0.4849545700000000  0.2395234700000000  0.4719991400000000   0.7395234700000000  0.0280008600000000  0.5150454300000000   0.2604765300000000  0.5280008600000000  0.9849545700000000   0.9849545700000000  0.2604765300000000  0.5280008600000000   0.0280008600000000  0.5150454300000000  0.7395234700000000   0.0224180900000000  0.2627757400000000  0.0353161300000000   0.5224180899999999  0.2372242600000000  0.9646838700000000   0.5150454300000000  0.7395234700000000  0.0280008600000000   0.2395234700000000  0.4719991400000000  0.4849545700000000   0.2627757400000000  0.0353161300000000  0.0224180900000000   0.0150454300000000  0.7604765300000000  0.9719991400000000   0.5353161300000000  0.4775819100000000  0.7372242600000001   0.4775819100000000  0.7372242600000001  0.5353161300000000   0.0353161300000000  0.0224180900000000  0.2627757400000000   0.7604765300000000  0.9719991400000000  0.0150454300000000   0.7372242600000001  0.5353161300000000  0.4775819100000000   0.4646838700000000  0.9775819100000001  0.7627757400000000   0.2372242600000000  0.9646838700000000  0.5224180899999999   0.4719991400000000  0.4849545700000000  0.2395234700000000   0.7627757400000000  0.4646838700000000  0.9775819100000001   0.9646838700000000  0.5224180899999999  0.2372242600000000   0.4371171700000000  0.9371171700000001  0.5628828299999999   0.5645336400000001  0.9354663599999999  0.0645336400000000   0.9569703200000000  0.9569703200000000  0.9569703200000000   0.5420545900000000  0.5420545900000000  0.5420545900000000   0.9371171700000001  0.5628828299999999  0.4371171700000000   0.4354663600000000  0.4354663600000000  0.4354663600000000   0.4569703200000000  0.5430296800000001  0.0430296800000000   0.0430296800000000  0.4569703200000000  0.5430296800000001   0.5628828299999999  0.4371171700000000  0.9371171700000001   0.9354663599999999  0.0645336400000000  0.5645336400000001   0.0628828300000000  0.0628828300000000  0.0628828300000000   0.4579454100000000  0.0420545900000000  0.9579454100000000   0.0645336400000000  0.5645336400000001  0.9354663599999999   0.9579454100000000  0.4579454100000000  0.0420545900000000   0.0420545900000000  0.9579454100000000  0.4579454100000000   0.5430296800000001  0.0430296800000000  0.4569703200000000   0.0266947300000000  0.2636668300000000  0.2973638900000000   0.5266947300000000  0.2363331700000000  0.7026361100000000   0.7429235199999999  0.2921897300000000  0.4411884800000000   0.0588115200000000  0.2570764800000000  0.7921897300000000   0.7078102700000000  0.9411884800000000  0.7570764800000001   0.2921897300000000  0.4411884800000000  0.7429235199999999   0.2570764800000000  0.7921897300000000  0.0588115200000000   0.7363331700000000  0.7973638900000000  0.4733052700000000   0.7026361100000000  0.5266947300000000  0.2363331700000000   0.7973638900000000  0.4733052700000000  0.7363331700000000   0.7570764800000001  0.7078102700000000  0.9411884800000000   0.2429235200000000  0.2078102700000000  0.5588115200000000   0.4411884800000000  0.7429235199999999  0.2921897300000000   0.9733052700000000  0.7636668300000000  0.2026361100000000   0.2363331700000000  0.7026361100000000  0.5266947300000000   0.7636668300000000  0.2026361100000000  0.9733052700000000   0.4733052700000000  0.7363331700000000  0.7973638900000000   0.7921897300000000  0.0588115200000000  0.2570764800000000   0.2973638900000000  0.0266947300000000  0.2636668300000000   0.5588115200000000  0.2429235200000000  0.2078102700000000   0.9411884800000000  0.7570764800000001  0.7078102700000000   0.2636668300000000  0.2973638900000000  0.0266947300000000   0.2026361100000000  0.9733052700000000  0.7636668300000000   0.2078102700000000  0.5588115200000000  0.2429235200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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