# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a59dec76-334f-4f22-8bd5-a69564c7ed11/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 Li3AlF6 / C2/c (15) / materials id 15254](https://mdr.nims.go.jp/datasets/050ea8f8-5f44-480d-b520-27decd86a584)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al   1.0    14.1439407300000006    0.0000000000000000   -0.0725205500000000     0.0000000000000000    8.3859786100000004    0.0000000000000000    -0.7542637500000000    0.0000000000000000    9.7936929700000004 Li F Al  36  72  12Direct   0.5000000000000000  0.6890016999999999  0.7500000000000000   0.5000000000000000  0.3109983000000000  0.2500000000000000   0.2022594900000000  0.8596540800000000  0.4318995100000000   0.7977405100000000  0.8596540800000000  0.0681004900000000   0.7977405100000000  0.1403459200000000  0.5681004900000000   0.2022594900000000  0.1403459200000000  0.9318995100000000   0.6677261400000001  0.2100691500000000  0.0534383700000000   0.3322738600000000  0.2100691500000000  0.4465616300000000   0.3322738600000000  0.7899308500000000  0.9465616300000000   0.6677261400000001  0.7899308500000000  0.5534383700000001   0.4770547200000000  0.8493206799999999  0.4596563400000000   0.5229452800000001  0.8493206799999999  0.0403436600000000   0.5229452800000001  0.1506793200000000  0.5403436600000000   0.4770547200000000  0.1506793200000000  0.9596563400000000   0.3595852700000000  0.3534508100000000  0.7318185200000000   0.6404147300000000  0.3534508100000000  0.7681814800000000   0.6404147300000000  0.6465491900000000  0.2681814800000000   0.3595852700000000  0.6465491900000000  0.2318185200000000   0.0000000000000000  0.1890017000000000  0.7500000000000000   0.0000000000000000  0.8109983000000001  0.2500000000000000   0.7022594900000000  0.3596540800000000  0.4318995100000000   0.2977405100000000  0.3596540800000000  0.0681004900000000   0.2977405100000000  0.6403459200000000  0.5681004900000000   0.7022594900000000  0.6403459200000000  0.9318995100000000   0.1677261400000000  0.7100691500000000  0.0534383700000000   0.8322738600000000  0.7100691500000000  0.4465616300000000   0.8322738600000000  0.2899308500000000  0.9465616300000000   0.1677261400000000  0.2899308500000000  0.5534383700000001   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0.6506963800000001  0.1069501500000000   0.9241542900000000  0.1564145600000000  0.0617466800000000   0.0758457100000000  0.1564145600000000  0.4382533200000000   0.0758457100000000  0.8435854400000000  0.9382533200000001   0.9241542900000000  0.8435854400000000  0.5617466799999999   0.0717529200000000  0.1595338500000000  0.9371187400000001   0.2499109400000000  0.4805310500000000  0.6683049500000000   0.9282470800000000  0.8404661500000000  0.0628812600000000   0.0717529200000000  0.8404661500000000  0.4371187400000000   0.0804559500000000  0.4927044600000000  0.4298248800000000   0.9195440500000001  0.4927044600000000  0.0701751200000000   0.9195440500000001  0.5072955400000000  0.5701751200000000   0.0804559500000000  0.5072955400000000  0.9298248800000000   0.2350872600000000  0.6506963800000001  0.3930498500000000   0.7649127400000000  0.3493036200000000  0.6069501500000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6627230300000000  0.9972875000000000  0.7972322000000001   0.3372769700000000  0.9972875000000000  0.7027677999999999   0.3372769700000000  0.0027125000000000  0.2027678000000000   0.6627230300000000  0.0027125000000000  0.2972322000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1627230300000000  0.4972875000000000  0.7972322000000001   0.8372769700000000  0.4972875000000000  0.7027677999999999   0.8372769700000000  0.5027125000000000  0.2027678000000000   0.1627230300000000  0.5027125000000000  0.2972322000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     1     2     2 0.000 0.000 0.000