# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c1f20e1-cd28-4066-8951-29bd167be3ea/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 / P-4c2 (116) / materials id 680339](https://mdr.nims.go.jp/datasets/d459f773-12cb-4beb-bf6b-76ff53403218)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  28</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     5.4462848900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4462848900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1883591899999999 Mn Si  16  28Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.3083387800000000   0.0000000000000000  0.5000000000000000  0.1916612200000000   0.5000000000000000  0.5000000000000000  0.8700128100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6299871900000000   0.0000000000000000  0.5000000000000000  0.9348837400000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.4348837400000000   0.5000000000000000  0.5000000000000000  0.1299871900000000   0.5000000000000000  0.0000000000000000  0.5651162599999999   0.5000000000000000  0.0000000000000000  0.8083387800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.6916612200000001   0.5000000000000000  0.0000000000000000  0.0651162600000000   0.5000000000000000  0.5000000000000000  0.3700128100000000   0.1557049900000000  0.8001320199999999  0.6126664900000001   0.6539792400000000  0.7693519100000000  0.9613295800000000   0.8442950100000000  0.8001320199999999  0.1126664900000000   0.7693519100000000  0.3460207600000000  0.0386704200000000   0.8404142600000000  0.6796074200000000  0.8175852100000001   0.6539792400000000  0.2306480900000000  0.4613295800000000   0.1595857400000000  0.6796074200000000  0.3175852100000000   0.3203925800000000  0.1595857400000000  0.6824147899999999   0.7693519100000000  0.6539792400000000  0.5386704200000000   0.1998679800000000  0.1557049900000000  0.3873335100000000   0.6669236000000001  0.6669236000000001  0.2500000000000000   0.3460207600000000  0.7693519100000000  0.4613295800000000   0.6796074200000000  0.1595857400000000  0.1824147900000000   0.6669236000000001  0.3330764000000000  0.7500000000000000   0.1595857400000000  0.3203925800000000  0.8175852100000001   0.2306480900000000  0.6539792400000000  0.0386704200000000   0.6796074200000000  0.8404142600000000  0.6824147899999999   0.1998679800000000  0.8442950100000000  0.8873335100000000   0.8001320199999999  0.8442950100000000  0.3873335100000000   0.8442950100000000  0.1998679800000000  0.6126664900000001   0.3203925800000000  0.8404142600000000  0.1824147900000000   0.3460207600000000  0.2306480900000000  0.9613295800000000   0.1557049900000000  0.1998679800000000  0.1126664900000000   0.8001320199999999  0.1557049900000000  0.8873335100000000   0.8404142600000000  0.3203925800000000  0.3175852100000000   0.3330764000000000  0.6669236000000001  0.7500000000000000   0.3330764000000000  0.3330764000000000  0.2500000000000000   0.2306480900000000  0.3460207600000000  0.5386704200000000vasp-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