# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f1fe18a-dc51-4829-b445-a9e0a73f7bfd/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 FeP4 / C222_1 (20) / materials id 568328](https://mdr.nims.go.jp/datasets/11fd68de-5696-4159-afdc-bc2364b2b5bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  96</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Fe P   1.0     4.9638017100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1030569099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4666901599999997 Fe P   4  16Direct   0.5000000000000000  0.8249587700000001  0.7500000000000000   0.0000000000000000  0.6750412299999999  0.2500000000000000   0.0000000000000000  0.3249587700000000  0.7500000000000000   0.5000000000000000  0.1750412300000000  0.2500000000000000   0.3193988400000000  0.8161572400000000  0.1302543900000000   0.7869601600000000  0.9809503300000000  0.8007830600000000   0.1806011600000000  0.6838427600000000  0.6302543899999999   0.2869601600000000  0.5190496700000000  0.1992169400000000   0.8193988400000000  0.6838427600000000  0.8697456100000001   0.6806011599999999  0.8161572400000000  0.3697456100000000   0.7130398400000000  0.5190496700000000  0.3007830600000000   0.2130398400000000  0.9809503300000000  0.6992169400000000   0.8193988400000000  0.3161572400000000  0.1302543900000000   0.2869601600000000  0.4809503300000000  0.8007830600000000   0.6806011599999999  0.1838427600000000  0.6302543899999999   0.7869601600000000  0.0190496700000000  0.1992169400000000   0.3193988400000000  0.1838427600000000  0.8697456100000001   0.1806011600000000  0.3161572400000000  0.3697456100000000   0.2130398400000000  0.0190496700000000  0.3007830600000000   0.7130398400000000  0.4809503300000000  0.6992169400000000vasp-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     4     2     4 0.000 0.000 0.000