# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f961d0b-1d73-47f5-b061-f49039d17765/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 Li4ZrF8 / Pnma (62) / materials id 9308](https://mdr.nims.go.jp/datasets/e85b23ca-01cf-4f60-82b1-33eef44e7744)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li F Zr   1.0     9.5188737200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5545489000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6367873599999996 Li F Zr  16  32   4Direct   0.8700218800000000  0.5585251900000000  0.1188857800000000   0.6299781200000000  0.4414748100000000  0.6188857800000001   0.3700218800000000  0.9414748100000000  0.3811142200000000   0.1299781200000000  0.0585251900000000  0.8811142199999999   0.1299781200000000  0.4414748100000000  0.8811142199999999   0.3700218800000000  0.5585251900000000  0.3811142200000000   0.6299781200000000  0.0585251900000000  0.6188857800000001   0.8700218800000000  0.9414748100000000  0.1188857800000000   0.8968861000000000  0.5805466900000000  0.6294616800000000   0.6031139000000000  0.4194533100000000  0.1294616800000000   0.3968861000000000  0.9194533100000000  0.8705383200000000   0.1031139000000000  0.0805466900000000  0.3705383200000000   0.1031139000000000  0.4194533100000000  0.3705383200000000   0.3968861000000000  0.5805466900000000  0.8705383200000000   0.6031139000000000  0.0805466900000000  0.1294616800000000   0.8968861000000000  0.9194533100000000  0.6294616800000000   0.4795810800000000  0.1162065400000000  0.8545360399999999   0.2108796700000000  0.2500000000000000  0.3775842900000000   0.2891203300000000  0.7500000000000000  0.8775842900000000   0.7108796700000000  0.2500000000000000  0.1224157100000000   0.5204189200000000  0.6162065400000001  0.1454639600000000   0.9795810800000000  0.3837934600000000  0.6454639600000001   0.0204189200000000  0.8837934600000000  0.3545360400000000   0.9795810800000000  0.1162065400000000  0.6454639600000001   0.4795810800000000  0.3837934600000000  0.8545360399999999   0.0204189200000000  0.6162065400000001  0.3545360400000000   0.9774702800000000  0.1206845200000000  0.1037117400000000   0.5204189200000000  0.8837934600000000  0.1454639600000000   0.5225297200000000  0.6206845200000000  0.6037117400000001   0.9774702800000000  0.3793154800000000  0.1037117400000000   0.0225297200000000  0.8793154800000000  0.8962882599999999   0.4774702800000000  0.1206845200000000  0.3962882600000000   0.4774702800000000  0.3793154800000000  0.3962882600000000   0.0225297200000000  0.6206845200000000  0.8962882599999999   0.2115658700000000  0.2500000000000000  0.8797154800000000   0.5225297200000000  0.8793154800000000  0.6037117400000001   0.7355525600000000  0.9632584400000000  0.3734930100000000   0.7644474400000000  0.0367415600000000  0.8734930100000000   0.2355525600000000  0.5367415600000001  0.1265069900000000   0.2644474400000000  0.4632584400000000  0.6265069900000000   0.2644474400000000  0.0367415600000000  0.6265069900000000   0.2355525600000000  0.9632584400000000  0.1265069900000000   0.7644474400000000  0.4632584400000000  0.8734930100000000   0.7355525600000000  0.5367415600000001  0.3734930100000000   0.7884341300000000  0.7500000000000000  0.1202845200000000   0.7115658700000000  0.2500000000000000  0.6202845200000000   0.2884341300000000  0.7500000000000000  0.3797154800000000   0.7891203300000000  0.7500000000000000  0.6224157100000001   0.6351923800000000  0.7500000000000000  0.3710871900000000   0.3648076200000000  0.2500000000000000  0.6289128100000000   0.1351923800000000  0.7500000000000000  0.1289128100000000   0.8648076200000000  0.2500000000000000  0.8710871900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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