# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc493c4a-52a8-4cda-89eb-09ce72615561/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 Li6ZrBeF12 / I4_1/amd (141) / materials id 559708](https://mdr.nims.go.jp/datasets/a4893f58-9bba-4503-a105-b6308d7d2471)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Zr Be F   1.0     6.5474551999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5474551999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4226772600000004 Li Zr Be F  24   4   4  48Direct   0.0000000000000000  0.5000000000000000  0.4779975600000000   0.2638509000000000  0.7500000000000000  0.6250000000000000   0.5000000000000000  0.0000000000000000  0.5220024400000001   0.7361491000000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.2361491000000000  0.8750000000000000   0.2638509000000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.7361491000000000  0.3750000000000000   0.7500000000000000  0.2638509000000000  0.3750000000000000   0.7361491000000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.2638509000000000  0.3750000000000000   0.5000000000000000  0.5000000000000000  0.7279975599999999   0.0000000000000000  0.0000000000000000  0.7720024400000001   0.5000000000000000  0.0000000000000000  0.9779975600000000   0.7638509000000000  0.2500000000000000  0.1250000000000000   0.0000000000000000  0.5000000000000000  0.0220024400000000   0.2361491000000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.7361491000000000  0.3750000000000000   0.7638509000000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.2361491000000000  0.8750000000000000   0.2500000000000000  0.7638509000000000  0.8750000000000000   0.2361491000000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.7638509000000000  0.8750000000000000   0.0000000000000000  0.0000000000000000  0.2279975600000000   0.5000000000000000  0.5000000000000000  0.2720024400000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   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0.6931540400000000  0.5507821900000001   0.6931540400000000  0.0000000000000000  0.8007821900000001   0.2859375500000000  0.5000000000000000  0.7977889200000000   0.5000000000000000  0.1931540400000000  0.6992178099999999   0.3068459600000000  0.0000000000000000  0.8007821900000001   0.3068459600000000  0.5000000000000000  0.4492178100000000   0.0000000000000000  0.2294483300000000  0.4155828600000000   0.0000000000000000  0.7294483300000000  0.8344171400000000   0.0000000000000000  0.7140624500000000  0.5477889200000000   0.0000000000000000  0.2859375500000000  0.5477889200000000   0.0000000000000000  0.2140624500000000  0.7022110800000000   0.0000000000000000  0.7859375500000000  0.7022110800000000   0.1931540400000000  0.0000000000000000  0.9492178100000001   0.0000000000000000  0.8068459600000000  0.0507821900000000   0.0000000000000000  0.3068459600000000  0.1992178100000000   0.7859375500000000  0.5000000000000000  0.9522110800000000   0.5000000000000000  0.2705516700000000  0.9155828600000000   0.5000000000000000  0.7705516700000000  0.3344171400000000   0.2705516700000000  0.5000000000000000  0.0844171400000000   0.7294483300000000  0.0000000000000000  0.1655828600000000   0.7294483300000000  0.5000000000000000  0.0844171400000000   0.2140624500000000  0.0000000000000000  0.2977889200000000   0.2705516700000000  0.0000000000000000  0.1655828600000000   0.2140624500000000  0.5000000000000000  0.9522110800000000   0.0000000000000000  0.1931540400000000  0.0507821900000000   0.1931540400000000  0.5000000000000000  0.3007821900000000   0.7859375500000000  0.0000000000000000  0.2977889200000000   0.0000000000000000  0.6931540400000000  0.1992178100000000   0.8068459600000000  0.5000000000000000  0.3007821900000000   0.8068459600000000  0.0000000000000000  0.9492178100000001   0.5000000000000000  0.7294483300000000  0.9155828600000000   0.5000000000000000  0.2294483300000000  0.3344171400000000   0.5000000000000000  0.2140624500000000  0.0477889200000000   0.5000000000000000  0.7859375500000000  0.0477889200000000   0.5000000000000000  0.7140624500000000  0.2022110800000000   0.5000000000000000  0.2859375500000000  0.2022110800000000vasp-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     3     3     1 0.000 0.000 0.000