# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ab232b0-754e-4034-b6ee-c9573dfd3afd/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 Cs4NaHf3H2F19 / P2_1/m (11) / materials id 562542](https://mdr.nims.go.jp/datasets/2a74d7f0-d90c-4095-b389-83b896a42469)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  76</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 = 520.000000     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 Na Hf H F   1.0    11.4347557999999996    0.0000000000000000    0.0572372900000000     0.0000000000000000    6.8539864000000001    0.0000000000000000    -4.6139582900000002    0.0000000000000000   12.2688907399999998 Cs Na Hf H F   8   2   6   4  38Direct   0.6486842100000000  0.7500000000000000  0.4244427500000000   0.5247735499999999  0.2500000000000000  0.9284955200000000   0.3513157900000000  0.2500000000000000  0.5755572500000000   0.9655290800000000  0.2500000000000000  0.5842461999999999   0.0344709200000000  0.7500000000000000  0.4157538000000000   0.4752264500000000  0.7500000000000000  0.0715044800000000   0.8584169300000000  0.7500000000000000  0.0768227300000000   0.1415830700000000  0.2500000000000000  0.9231772700000000   0.2651819800000000  0.7500000000000000  0.2506266600000000   0.7348180200000001  0.2500000000000000  0.7493733400000000   0.0820420900000000  0.2500000000000000  0.2434552700000000   0.4053710600000000  0.2500000000000000  0.2543715700000000   0.9179579100000000  0.7500000000000000  0.7565447300000000   0.7697093000000000  0.2500000000000000  0.2516935600000000   0.5946289400000000  0.7500000000000000  0.7456284300000000   0.2302907000000000  0.7500000000000000  0.7483064400000000   0.6168716800000000  0.2500000000000000  0.4982897100000000   0.1306023400000000  0.7500000000000000  0.9993323000000000   0.3831283200000000  0.7500000000000000  0.5017102900000000   0.8693976600000000  0.2500000000000000  0.0006677000000000   0.8049741800000000  0.0532990800000000  0.3722085300000000   0.7208071700000001  0.7500000000000000  0.6586783199999999   0.2791928300000000  0.2500000000000000  0.3413216800000000   0.4944088200000000  0.7500000000000000  0.5788347100000000   0.0184130600000000  0.7500000000000000  0.9219943800000000   0.4184758500000000  0.9614899100000001  0.2611083100000000   0.3020470800000000  0.7500000000000000  0.4366274700000000   0.7830377500000000  0.7500000000000000  0.8446006800000000   0.7852182000000000  0.2500000000000000  0.9396701900000000   0.8777317000000000  0.0313383900000000  0.7610631600000000   0.3209186300000000  0.5519265000000000  0.8612624700000000   0.2169622500000000  0.2500000000000000  0.1553993200000000   0.9150963400000000  0.4189994400000000  0.2324029000000000   0.6790813700000000  0.0519265000000000  0.1387375300000000   0.1222683000000000  0.9686616100000000  0.2389368400000000   0.6979529200000000  0.2500000000000000  0.5633725300000000   0.8777317000000000  0.4686616100000000  0.7610631600000000   0.3209186300000000  0.9480735000000000  0.8612624700000000   0.4046808900000000  0.7500000000000000  0.7264350700000000   0.1950258200000000  0.5532990799999999  0.6277914700000000   0.0849036600000000  0.9189994400000000  0.7675971000000000   0.0866681000000000  0.2500000000000000  0.3964727000000000   0.5055911799999999  0.2500000000000000  0.4211652900000000   0.4184758500000000  0.5385100900000002  0.2611083100000000   0.8049741800000000  0.4467009200000000  0.3722085300000000   0.5815241500000000  0.0385100900000000  0.7388916900000000   0.9150963400000000  0.0810005600000000  0.2324029000000000   0.9815869400000000  0.2500000000000000  0.0780056200000000   0.1950258200000000  0.9467009199999999  0.6277914700000000   0.5815241500000000  0.4614899100000000  0.7388916900000000   0.2147818000000000  0.7500000000000000  0.0603298100000000   0.1222683000000000  0.5313383899999999  0.2389368400000000   0.0849036600000000  0.5810005600000000  0.7675971000000000   0.5958036900000000  0.7500000000000000  0.8978252400000000   0.6790813700000000  0.4480735000000000  0.1387375300000000   0.5953191099999999  0.2500000000000000  0.2735649300000000   0.4041963100000000  0.2500000000000000  0.1021747600000000   0.9133319000000000  0.7500000000000000  0.6035273000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2 0.000 0.000 0.000