# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b737f37b-bbff-4fe9-94ef-1a675b7d80a0/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 FeSi2 / Cmce (64) / materials id 1714](https://mdr.nims.go.jp/datasets/12f45256-c67f-40ee-a324-6c293ef7ecad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 381.209400     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 Si Fe   1.0     9.7761321399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7037398300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7398847499999999 Si Fe  32  16Direct   0.1264575900000000  0.5448664000000000  0.2266123600000000   0.3735424100000000  0.4551336000000000  0.7266123600000001   0.3735424100000000  0.5448664000000000  0.2733876400000000   0.1264575900000000  0.4551336000000000  0.7733876399999999   0.8735424100000000  0.4551336000000000  0.7733876399999999   0.6264575900000000  0.5448664000000000  0.2733876400000000   0.6264575900000000  0.4551336000000000  0.7266123600000001   0.8735424100000000  0.5448664000000000  0.2266123600000000   0.1283464800000000  0.2736491500000000  0.0501114400000000   0.8716535200000000  0.2263508500000000  0.5501114400000000   0.8716535200000000  0.7736491500000000  0.4498885600000000   0.1283464800000000  0.7263508500000000  0.9498885600000000   0.8716535200000000  0.7263508500000000  0.9498885600000000   0.1283464800000000  0.7736491500000000  0.4498885600000000   0.1283464800000000  0.2263508500000000  0.5501114400000000   0.8716535200000000  0.2736491500000000  0.0501114400000000   0.6264575900000000  0.0448664000000000  0.2266123600000000   0.8735424100000000  0.9551336000000000  0.7266123600000001   0.8735424100000000  0.0448664000000000  0.2733876400000000   0.6264575900000000  0.9551336000000000  0.7733876399999999   0.3735424100000000  0.9551336000000000  0.7733876399999999   0.1264575900000000  0.0448664000000000  0.2733876400000000   0.1264575900000000  0.9551336000000000  0.7266123600000001   0.3735424100000000  0.0448664000000000  0.2266123600000000   0.6283464800000000  0.7736491500000000  0.0501114400000000   0.3716535200000000  0.7263508500000000  0.5501114400000000   0.3716535200000000  0.2736491500000000  0.4498885600000000   0.6283464800000000  0.2263508500000000  0.9498885600000000   0.3716535200000000  0.2263508500000000  0.9498885600000000   0.6283464800000000  0.2736491500000000  0.4498885600000000   0.6283464800000000  0.7263508500000000  0.5501114400000000   0.3716535200000000  0.7736491500000000  0.0501114400000000   0.0000000000000000  0.1922271100000000  0.8125447000000000   0.0000000000000000  0.3077728900000000  0.3125447000000000   0.0000000000000000  0.6922271099999999  0.6874553000000000   0.0000000000000000  0.8077728900000000  0.1874553000000000   0.2161536800000000  0.5000000000000000  0.5000000000000000   0.2838463200000000  0.5000000000000000  0.0000000000000000   0.7838463200000000  0.5000000000000000  0.5000000000000000   0.7161536800000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.6922271099999999  0.8125447000000000   0.5000000000000000  0.8077728900000000  0.3125447000000000   0.5000000000000000  0.1922271100000000  0.6874553000000000   0.5000000000000000  0.3077728900000000  0.1874553000000000   0.7161536800000000  0.0000000000000000  0.5000000000000000   0.7838463200000000  0.0000000000000000  0.0000000000000000   0.2838463200000000  0.0000000000000000  0.5000000000000000   0.2161536800000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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     3     3 0.000 0.000 0.000