# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c1209da-70fd-4e59-85fe-e1120796dfb9/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 ZrI4 / P2/c (13) / materials id 571235](https://mdr.nims.go.jp/datasets/975383a5-6271-486d-bf50-41f48c2404f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.867400     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 = 298.867400     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 Zr I   1.0     8.4491172399999996    0.0000000000000000   -0.0707151900000000     0.0000000000000000    8.4439836600000007    0.0000000000000000    -3.9935491600000002    0.0000000000000000   17.0848820500000009 Zr I   6  24Direct   0.6961751800000000  0.1221688700000000  0.0833948300000000   0.3038248200000000  0.8778311300000000  0.9166051700000000   0.5000000000000000  0.3973728500000000  0.2500000000000000   0.3038248200000000  0.1221688700000000  0.4166051700000000   0.6961751800000000  0.8778311300000000  0.5833948300000000   0.5000000000000000  0.6026271500000000  0.7500000000000000   0.0900724000000000  0.8806434000000000  0.4073220200000000   0.7483196200000000  0.3967201500000000  0.7582666000000000   0.4316037600000000  0.8825078500000000  0.0825465000000000   0.1035208800000000  0.6324521500000000  0.9253068700000000   0.7323097500000000  0.8724348399999999  0.7493408200000000   0.2676902500000000  0.8724348399999999  0.7506591800000000   0.5683962400000000  0.8825078500000000  0.4174535000000000   0.2516803800000000  0.6032798500000001  0.2417334000000000   0.9099276000000001  0.1193566000000000  0.5926779799999999   0.2676902500000000  0.1275651600000000  0.2506591800000000   0.7483196200000000  0.6032798500000001  0.2582666000000000   0.0900724000000000  0.1193566000000000  0.9073220200000001   0.2516803800000000  0.3967201500000000  0.7417334000000000   0.4230927900000000  0.3504268900000000  0.0840432000000000   0.5769072100000000  0.6495731100000000  0.9159568000000000   0.7323097500000000  0.1275651600000000  0.2493408200000000   0.9099276000000001  0.8806434000000000  0.0926779800000000   0.1035208800000000  0.3675478500000000  0.4253068700000000   0.4230927900000000  0.6495731100000000  0.5840432000000000   0.4316037600000000  0.1174921500000000  0.5825465000000001   0.8964791200000000  0.3675478500000000  0.0746931300000000   0.5769072100000000  0.3504268900000000  0.4159568000000000   0.8964791200000000  0.6324521500000000  0.5746931300000000   0.5683962400000000  0.1174921500000000  0.9174535000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.867400     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     1 0.000 0.000 0.000