# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dd67463-ea0a-4a92-a2d3-682f6e0393a8/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 Hg(Mo3Cl7)2 / Pn-3 (201) / materials id 27779](https://mdr.nims.go.jp/datasets/4dd96a98-fe58-4a43-bba1-ca1c95db0be6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>   4</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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 Cl Mo Hg   1.0    12.7509858000000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7509858000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7509858000000005 Cl Mo Hg  56  24   4Direct   0.3860599400000000  0.3860599400000000  0.3860599400000000   0.6139400600000000  0.6139400600000000  0.3860599400000000   0.3860599400000000  0.6139400600000000  0.6139400600000000   0.6139400600000000  0.3860599400000000  0.6139400600000000   0.1139400600000000  0.1139400600000000  0.1139400600000000   0.8860599400000000  0.8860599400000000  0.1139400600000000   0.1139400600000000  0.8860599400000000  0.8860599400000000   0.8860599400000000  0.1139400600000000  0.8860599400000000   0.3743558400000000  0.0658197200000000  0.1756922000000000   0.1756922000000000  0.3743558400000000  0.0658197200000000   0.0658197200000000  0.1756922000000000  0.3743558400000000   0.9341802800000000  0.8243078000000000  0.3743558400000000   0.1756922000000000  0.6256441600000000  0.9341802800000000   0.9341802800000000  0.1756922000000000  0.6256441600000000   0.8243078000000000  0.6256441600000000  0.0658197200000000   0.8243078000000000  0.3743558400000000  0.9341802800000000   0.0658197200000000  0.8243078000000000  0.6256441600000000   0.3743558400000000  0.9341802800000000  0.8243078000000000   0.6256441600000000  0.0658197200000000  0.8243078000000000   0.6256441600000000  0.9341802800000000  0.1756922000000000   0.1256441600000000  0.4341802800000000  0.3243078000000000   0.3243078000000000  0.1256441600000000  0.4341802800000000   0.4341802800000000  0.3243078000000000  0.1256441600000000   0.5658197200000000  0.6756922000000001  0.1256441600000000   0.3243078000000000  0.8743558400000000  0.5658197200000000   0.5658197200000000  0.3243078000000000  0.8743558400000000   0.6756922000000001  0.8743558400000000  0.4341802800000000   0.6756922000000001  0.1256441600000000  0.5658197200000000   0.4341802800000000  0.6756922000000001  0.8743558400000000   0.1256441600000000  0.5658197200000000  0.6756922000000001   0.8743558400000000  0.4341802800000000  0.6756922000000001   0.8743558400000000  0.5658197200000000  0.3243078000000000   0.5682233900000000  0.1841645700000000  0.3320387600000000   0.3320387600000000  0.5682233900000000  0.1841645700000000   0.1841645700000000  0.3320387600000000  0.5682233900000000   0.8158354300000000  0.6679612400000000  0.5682233900000000   0.3320387600000000  0.4317766100000000  0.8158354300000000   0.8158354300000000  0.3320387600000000  0.4317766100000000   0.6679612400000000  0.4317766100000000  0.1841645700000000   0.6679612400000000  0.5682233900000000  0.8158354300000000   0.1841645700000000  0.6679612400000000  0.4317766100000000   0.5682233900000000  0.8158354300000000  0.6679612400000000   0.4317766100000000  0.1841645700000000  0.6679612400000000   0.4317766100000000  0.8158354300000000  0.3320387600000000   0.9317766100000000  0.3158354300000000  0.1679612400000000   0.1679612400000000  0.9317766100000000  0.3158354300000000   0.3158354300000000  0.1679612400000000  0.9317766100000000   0.6841645700000001  0.8320387600000000  0.9317766100000000   0.1679612400000000  0.0682233900000000  0.6841645700000001   0.6841645700000001  0.1679612400000000  0.0682233900000000   0.8320387600000000  0.0682233900000000  0.3158354300000000   0.8320387600000000  0.9317766100000000  0.6841645700000001   0.3158354300000000  0.8320387600000000  0.0682233900000000   0.9317766100000000  0.6841645700000001  0.8320387600000000   0.0682233900000000  0.3158354300000000  0.8320387600000000   0.0682233900000000  0.6841645700000001  0.1679612400000000   0.3878510900000000  0.2241207900000000  0.2821971200000000   0.2821971200000000  0.3878510900000000  0.2241207900000000   0.2241207900000000  0.2821971200000000  0.3878510900000000   0.7758792100000000  0.7178028800000000  0.3878510900000000   0.2821971200000000  0.6121489099999999  0.7758792100000000   0.7758792100000000  0.2821971200000000  0.6121489099999999   0.7178028800000000  0.6121489099999999  0.2241207900000000   0.7178028800000000  0.3878510900000000  0.7758792100000000   0.2241207900000000  0.7178028800000000  0.6121489099999999   0.3878510900000000  0.7758792100000000  0.7178028800000000   0.6121489099999999  0.2241207900000000  0.7178028800000000   0.6121489099999999  0.7758792100000000  0.2821971200000000   0.1121489100000000  0.2758792100000000  0.2178028800000000   0.2178028800000000  0.1121489100000000  0.2758792100000000   0.2758792100000000  0.2178028800000000  0.1121489100000000   0.7241207900000000  0.7821971200000000  0.1121489100000000   0.2178028800000000  0.8878510900000000  0.7241207900000000   0.7241207900000000  0.2178028800000000  0.8878510900000000   0.7821971200000000  0.8878510900000000  0.2758792100000000   0.7821971200000000  0.1121489100000000  0.7241207900000000   0.2758792100000000  0.7821971200000000  0.8878510900000000   0.1121489100000000  0.7241207900000000  0.7821971200000000   0.8878510900000000  0.2758792100000000  0.7821971200000000   0.8878510900000000  0.7241207900000000  0.2178028800000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000vasp-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