# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5eedb701-c584-4fd8-9c03-286f77b0d5b3/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 / Pna2_1 (33) / materials id 556020](https://mdr.nims.go.jp/datasets/8c1609a8-afac-4f04-aafb-c768231b72ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al F   1.0     9.4702122200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1979054900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8660343299999997 Li Al F  12   4  24Direct   0.1251664600000000  0.1460726500000000  0.9928172700000000   0.8955773100000000  0.4527212900000000  0.0048466300000000   0.6251664600000000  0.3539273500000000  0.9928172700000000   0.1044226900000000  0.5472787099999998  0.5048466300000001   0.8538528800000000  0.0476609500000000  0.9979699900000000   0.1461471200000000  0.9523390500000000  0.4979699900000000   0.8748335400000000  0.8539273500000000  0.4928172700000000   0.3748335400000000  0.6460726500000000  0.4928172700000000   0.6044226900000000  0.9527212900000001  0.5048466300000001   0.6461471200000000  0.5476609500000000  0.4979699900000000   0.3955773100000000  0.0472787100000000  0.0048466300000000   0.3538528800000000  0.4523390500000000  0.9979699900000000   0.1285514600000000  0.7601198000000000  0.0001396800000000   0.8714485400000000  0.2398802000000000  0.5001396800000000   0.3714485400000000  0.2601198000000000  0.5001396800000000   0.6285514600000000  0.7398802000000000  0.0001396800000000   0.7371578100000000  0.7332713200000001  0.3051653700000000   0.7749526600000000  0.0651901000000000  0.3605422000000000   0.5243758300000000  0.7429419500000001  0.6881325000000000   0.9715823400000000  0.4033086700000000  0.6488066800000001   0.0284176600000000  0.5966913300000001  0.1488066800000000   0.2461477600000000  0.6180364000000000  0.8252638600000000   0.0243758300000000  0.7570580500000000  0.6881325000000000   0.4715823400000000  0.0966913300000000  0.6488066800000001   0.4756241700000000  0.2570580500000000  0.1881325000000000   0.7538522400000001  0.3819636000000000  0.3252638600000000   0.0124582200000000  0.9103473900000000  0.1691458500000000   0.5284176600000000  0.9033086700000000  0.1488066800000000   0.5124582200000001  0.5896526100000000  0.1691458500000000   0.2749526600000000  0.4348099000000000  0.3605422000000000   0.2371578100000000  0.7667286799999999  0.3051653700000000   0.2250473400000000  0.9348099000000000  0.8605422000000000   0.4875417800000000  0.4103473900000000  0.6691458500000000   0.2538522400000000  0.1180364000000000  0.3252638600000000   0.7250473399999999  0.5651900999999999  0.8605422000000000   0.9756241700000000  0.2429419500000000  0.1881325000000000   0.2628421900000000  0.2667286800000000  0.8051653700000000   0.9875417800000000  0.0896526100000000  0.6691458500000000   0.7628421900000000  0.2332713200000000  0.8051653700000000   0.7461477599999999  0.8819636000000000  0.8252638600000000vasp-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     4 0.000 0.000 0.000