# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/023e5c1f-4972-4d6d-bd77-d9477efd3f25/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 Cs3LiF4 / C2/m (12) / materials id 559766](https://mdr.nims.go.jp/datasets/e984289a-41e3-4fa1-9da6-d1e804cec9bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</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>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 Cs Li F   1.0    13.5255360299999996    0.0000000000000000   -0.0081615100000000     0.0000000000000000    5.9879729099999999    0.0000000000000000    -2.1001919400000002    0.0000000000000000    8.5398686099999992 Cs Li F  12   4  16Direct   0.0723089600000000  0.5000000000000000  0.7327121000000000   0.1333445400000000  0.0000000000000000  0.4029842100000000   0.3109254300000000  0.0000000000000000  0.8530503000000000   0.4276910400000000  0.0000000000000000  0.2672879000000000   0.1890745700000000  0.5000000000000000  0.1469497000000000   0.3666554600000000  0.5000000000000000  0.5970157899999999   0.5723089600000000  0.0000000000000000  0.7327121000000000   0.6333445400000000  0.5000000000000000  0.4029842100000000   0.8109254299999999  0.5000000000000000  0.8530503000000000   0.9276910400000000  0.5000000000000000  0.2672879000000000   0.6890745700000001  0.0000000000000000  0.1469497000000000   0.8666554600000000  0.0000000000000000  0.5970157899999999   0.4187787400000000  0.5000000000000000  0.0426593600000000   0.0812212600000000  0.0000000000000000  0.9573406400000000   0.9187787400000000  0.0000000000000000  0.0426593600000000   0.5812212600000000  0.5000000000000000  0.9573406400000000   0.1439570400000000  0.5000000000000000  0.4512599400000000   0.0000000000000000  0.2345508500000000  0.0000000000000000   0.0888298100000000  0.0000000000000000  0.7435114400000000   0.2937794900000000  0.5000000000000000  0.8925600400000000   0.4111701900000000  0.5000000000000000  0.2564885600000000   0.3560429600000000  0.0000000000000000  0.5487400600000000   0.0000000000000000  0.7654491500000000  0.0000000000000000   0.2062205100000000  0.0000000000000000  0.1074399600000000   0.6439570400000000  0.0000000000000000  0.4512599400000000   0.5000000000000000  0.7345508500000000  0.0000000000000000   0.5888298100000000  0.5000000000000000  0.7435114400000000   0.7937794900000000  0.0000000000000000  0.8925600400000000   0.9111701900000000  0.0000000000000000  0.2564885600000000   0.8560429600000000  0.5000000000000000  0.5487400600000000   0.5000000000000000  0.2654491500000000  0.0000000000000000   0.7062205100000001  0.5000000000000000  0.1074399600000000vasp-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     3     2 0.000 0.000 0.000