# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/995312a0-fcb8-4e5e-b4e3-a5a22b79c300/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 Pb4IF7 / Cmcm (63) / materials id 28087](https://mdr.nims.go.jp/datasets/13460fb8-0dcc-4771-a92d-dab269635bb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 I Pb   1.0     6.0445802799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   24.6127083499999983    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9715582600000001 F I Pb  28   4  16Direct   0.7328748000000000  0.3777678300000000  0.5200003799999999   0.7671252000000000  0.1222321700000000  0.0200003800000000   0.2328748000000000  0.1222321700000000  0.4799996200000000   0.2671252000000000  0.3777678300000000  0.9799996200000000   0.7671252000000000  0.1222321700000000  0.4799996200000000   0.7328748000000000  0.3777678300000000  0.9799996200000000   0.2671252000000000  0.3777678300000000  0.5200003799999999   0.2328748000000000  0.1222321700000000  0.0200003800000000   0.2253958000000000  0.0000000000000000  0.5000000000000000   0.7746042000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0622826600000000  0.7500000000000000   0.0000000000000000  0.4377173400000000  0.2500000000000000   0.2253958000000000  0.0000000000000000  0.0000000000000000   0.7746042000000000  0.0000000000000000  0.5000000000000000   0.2328748000000000  0.8777678300000000  0.5200003799999999   0.2671252000000000  0.6222321700000000  0.0200003800000000   0.7328748000000000  0.6222321700000000  0.4799996200000000   0.7671252000000000  0.8777678300000000  0.9799996200000000   0.2671252000000000  0.6222321700000000  0.4799996200000000   0.2328748000000000  0.8777678300000000  0.9799996200000000   0.7671252000000000  0.8777678300000000  0.5200003799999999   0.7328748000000000  0.6222321700000000  0.0200003800000000   0.7253958000000000  0.5000000000000000  0.5000000000000000   0.2746042000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5622826599999999  0.7500000000000000   0.5000000000000000  0.9377173400000000  0.2500000000000000   0.7253958000000000  0.5000000000000000  0.0000000000000000   0.2746042000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2500838900000000  0.2500000000000000   0.0000000000000000  0.2499161100000000  0.7500000000000000   0.0000000000000000  0.7500838900000000  0.2500000000000000   0.5000000000000000  0.7499161100000000  0.7500000000000000   0.0000000000000000  0.1767947200000000  0.2500000000000000   0.5000000000000000  0.3232052800000000  0.7500000000000000   0.5000000000000000  0.0473665000000000  0.2500000000000000   0.0000000000000000  0.4526335000000000  0.7500000000000000   0.0000000000000000  0.3454552500000000  0.2500000000000000   0.5000000000000000  0.1545447500000000  0.7500000000000000   0.5000000000000000  0.4404001300000000  0.2500000000000000   0.0000000000000000  0.0595998700000000  0.7500000000000000   0.5000000000000000  0.6767947200000000  0.2500000000000000   0.0000000000000000  0.8232052800000000  0.7500000000000000   0.0000000000000000  0.5473665000000000  0.2500000000000000   0.5000000000000000  0.9526335000000000  0.7500000000000000   0.5000000000000000  0.8454552500000000  0.2500000000000000   0.0000000000000000  0.6545447500000000  0.7500000000000000   0.0000000000000000  0.9404001300000000  0.2500000000000000   0.5000000000000000  0.5595998700000000  0.7500000000000000vasp-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     3     1     3 0.000 0.000 0.000