# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cbc8e43-41fe-442f-bed3-84406c1f1a4d/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 Th(FeP3)4 / Im-3 (204) / materials id 9619](https://mdr.nims.go.jp/datasets/934164cf-3c38-41fc-9977-9b3781d2ee7b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>   2</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 P Fe Th   1.0     7.7184623700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7184623700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7184623700000001 P Fe Th  24   8   2Direct   0.8509186300000000  0.3464280200000000  0.5000000000000000   0.1490813700000000  0.3464280200000000  0.5000000000000000   0.3509186300000000  0.1535719800000000  0.0000000000000000   0.3464280200000000  0.5000000000000000  0.1490813700000000   0.5000000000000000  0.8509186300000000  0.3464280200000000   0.6490813700000000  0.1535719800000000  0.0000000000000000   0.3464280200000000  0.5000000000000000  0.8509186300000000   0.0000000000000000  0.3509186300000000  0.1535719800000000   0.1535719800000000  0.0000000000000000  0.3509186300000000   0.5000000000000000  0.1490813700000000  0.3464280200000000   0.1535719800000000  0.0000000000000000  0.6490813700000000   0.0000000000000000  0.6490813700000000  0.1535719800000000   0.3509186300000000  0.8464280200000001  0.0000000000000000   0.6490813700000000  0.8464280200000001  0.0000000000000000   0.8509186300000000  0.6535719799999999  0.5000000000000000   0.8464280200000001  0.0000000000000000  0.6490813700000000   0.0000000000000000  0.3509186300000000  0.8464280200000001   0.1490813700000000  0.6535719799999999  0.5000000000000000   0.8464280200000001  0.0000000000000000  0.3509186300000000   0.5000000000000000  0.8509186300000000  0.6535719799999999   0.6535719799999999  0.5000000000000000  0.8509186300000000   0.0000000000000000  0.6490813700000000  0.8464280200000001   0.6535719799999999  0.5000000000000000  0.1490813700000000   0.5000000000000000  0.1490813700000000  0.6535719799999999   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     3     3 0.000 0.000 0.000