# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59f9666d-2dc8-4563-8b0e-91b214625950/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 Mn4Si7 / Pcca (54) / materials id 568121](https://mdr.nims.go.jp/datasets/b678672d-5236-4eab-8728-906413f485ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  56</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 350.823200     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 Mn Si   1.0     5.4462850100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4462885200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1884716100000006 Mn Si  16  28Direct   0.2500000000000000  0.0000000000000000  0.4710461000000000   0.2500000000000000  0.5000000000000000  0.9113807000000000   0.7500000000000000  0.5000000000000000  0.5886193000000000   0.2500000000000000  0.5000000000000000  0.1522615200000000   0.2500000000000000  0.5000000000000000  0.6522615199999999   0.2500000000000000  0.5000000000000000  0.4113807000000000   0.7500000000000000  0.0000000000000000  0.2824939200000000   0.7500000000000000  0.5000000000000000  0.8477384800000000   0.7500000000000000  0.0000000000000000  0.5289539000000000   0.7500000000000000  0.5000000000000000  0.3477384800000000   0.2500000000000000  0.0000000000000000  0.2175060800000000   0.7500000000000000  0.0000000000000000  0.7824939200000001   0.7500000000000000  0.5000000000000000  0.0886193000000000   0.2500000000000000  0.0000000000000000  0.7175060799999999   0.2500000000000000  0.0000000000000000  0.9710461000000000   0.7500000000000000  0.0000000000000000  0.0289539000000000   0.5955355300000000  0.7862822100000000  0.6736734000000000   0.4126847300000000  0.3275263800000000  0.0336531700000000   0.0955355300000000  0.2137177900000000  0.8263266000000000   0.9044644700000000  0.2137177900000000  0.6736734000000000   0.0613645500000000  0.1573929500000000  0.1020636800000000   0.5955355300000000  0.2137177900000000  0.1736734000000000   0.5613645500000000  0.1573929500000000  0.8979363200000000   0.9126847300000001  0.6724736200000000  0.4663468300000000   0.4386354500000000  0.8426070500000000  0.1020636800000000   0.9386354500000000  0.1573929500000000  0.3979363200000000   0.4126847300000000  0.6724736200000000  0.5336531700000000   0.4386354500000000  0.1573929500000000  0.6020636800000000   0.4044644700000000  0.7862822100000000  0.8263266000000000   0.5873152699999999  0.3275263800000000  0.4663468300000000   0.9044644700000000  0.7862822100000000  0.1736734000000000   0.5000000000000000  0.3460315500000000  0.7500000000000000   0.9126847300000001  0.3275263800000000  0.9663468300000000   0.0873152700000000  0.3275263800000000  0.5336531700000000   0.5873152699999999  0.6724736200000000  0.9663468300000000   0.0000000000000000  0.6539684500000000  0.7500000000000000   0.4044644700000000  0.2137177900000000  0.3263266000000000   0.0955355300000000  0.7862822100000000  0.3263266000000000   0.5613645500000000  0.8426070500000000  0.3979363200000000   0.5000000000000000  0.6539684500000000  0.2500000000000000   0.0000000000000000  0.3460315500000000  0.2500000000000000   0.0873152700000000  0.6724736200000000  0.0336531700000000   0.0613645500000000  0.8426070500000000  0.6020636800000000   0.9386354500000000  0.8426070500000000  0.8979363200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     4     4     1 0.000 0.000 0.000