# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/752ff8d0-fdb2-47ee-83a0-813c9c89fc27/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 PdF4 / Fdd2 (43) / materials id 13868](https://mdr.nims.go.jp/datasets/2be4cd18-af52-48d1-b184-897f10242adf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 F Pd   1.0     9.1819779500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3550999200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8608624499999999 F Pd  32   8Direct   0.3612639200000000  0.1559738600000000  0.2723562200000000   0.1387360800000000  0.8440261400000000  0.7723562200000000   0.1099510300000000  0.0932368400000000  0.4968237600000000   0.3900489700000000  0.9067631600000000  0.9968237599999999   0.1400489700000000  0.8432368400000000  0.2468237600000000   0.3599510300000000  0.1567631600000000  0.7468237600000001   0.1112639200000000  0.0940261400000000  0.0223562200000000   0.3887360800000000  0.9059738600000000  0.5223562200000000   0.3612639200000000  0.6559738600000000  0.7723562200000000   0.1387360800000000  0.3440261400000000  0.2723562200000000   0.1099510300000000  0.5932368400000000  0.9968237599999999   0.3900489700000000  0.4067631600000000  0.4968237600000000   0.1400489700000000  0.3432368400000000  0.7468237600000001   0.3599510300000000  0.6567631600000000  0.2468237600000000   0.1112639200000000  0.5940261400000000  0.5223562200000000   0.3887360800000000  0.4059738600000000  0.0223562200000000   0.8612639200000000  0.1559738600000000  0.7723562200000000   0.6387360799999999  0.8440261400000000  0.2723562200000000   0.6099510299999999  0.0932368400000000  0.9968237599999999   0.8900489700000001  0.9067631600000000  0.4968237600000000   0.6400489700000001  0.8432368400000000  0.7468237600000001   0.8599510299999999  0.1567631600000000  0.2468237600000000   0.6112639200000001  0.0940261400000000  0.5223562200000000   0.8887360800000000  0.9059738600000000  0.0223562200000000   0.8612639200000000  0.6559738600000000  0.2723562200000000   0.6387360799999999  0.3440261400000000  0.7723562200000000   0.6099510299999999  0.5932368400000000  0.4968237600000000   0.8900489700000001  0.4067631600000000  0.9968237599999999   0.6400489700000001  0.3432368400000000  0.2468237600000000   0.8599510299999999  0.6567631600000000  0.7468237600000001   0.6112639200000001  0.5940261400000000  0.0223562200000000   0.8887360800000000  0.4059738600000000  0.5223562200000000   0.5000000000000000  0.0000000000000000  0.7386400100000000   0.2500000000000000  0.7500000000000000  0.9886400100000000   0.5000000000000000  0.5000000000000000  0.2386400100000000   0.2500000000000000  0.2500000000000000  0.4886400100000000   0.0000000000000000  0.0000000000000000  0.2386400100000000   0.7500000000000000  0.7500000000000000  0.4886400100000000   0.0000000000000000  0.5000000000000000  0.7386400100000000   0.7500000000000000  0.2500000000000000  0.9886400100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     3 0.000 0.000 0.000