# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6cd943f0-fff9-4bc7-8436-6bc8b4a882c0/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 Cs4Mg3F10 / Cmce (64) / materials id 5476](https://mdr.nims.go.jp/datasets/42ca5bf3-dd61-4bb8-8ff4-1a940143d050)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 F Mg Cs   1.0     6.1014434000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.4338130600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6330098300000007 F Mg Cs  40  12  16Direct   0.2120219600000000  0.5977488600000000  0.4604929900000000   0.7120219600000000  0.9022511400000000  0.5395070100000000   0.7879780400000000  0.9022511400000000  0.9604929900000000   0.2879780400000000  0.5977488600000000  0.0395070100000000   0.2879780400000000  0.9022511400000000  0.5395070100000000   0.7879780400000000  0.5977488600000000  0.4604929900000000   0.7120219600000000  0.5977488600000000  0.0395070100000000   0.2120219600000000  0.9022511400000000  0.9604929900000000   0.0000000000000000  0.5255730400000000  0.6436631700000000   0.5000000000000000  0.9744269600000000  0.3563368300000000   0.0000000000000000  0.9744269600000000  0.1436631700000000   0.5000000000000000  0.5255730400000000  0.8563368300000000   0.5000000000000000  0.7479937800000001  0.6475301200000000   0.0000000000000000  0.7520062199999999  0.3524698800000000   0.2500000000000000  0.8877872400000000  0.7500000000000000   0.7500000000000000  0.6122127600000000  0.2500000000000000   0.2500000000000000  0.6122127600000000  0.2500000000000000   0.7500000000000000  0.8877872400000000  0.7500000000000000   0.0000000000000000  0.7479937800000001  0.8524698800000000   0.5000000000000000  0.7520062199999999  0.1475301200000000   0.7120219600000000  0.0977488600000000  0.4604929900000000   0.2120219600000000  0.4022511400000000  0.5395070100000000   0.2879780400000000  0.4022511400000000  0.9604929900000000   0.7879780400000000  0.0977488600000000  0.0395070100000000   0.7879780400000000  0.4022511400000000  0.5395070100000000   0.2879780400000000  0.0977488600000000  0.4604929900000000   0.2120219600000000  0.0977488600000000  0.0395070100000000   0.7120219600000000  0.4022511400000000  0.9604929900000000   0.5000000000000000  0.0255730400000000  0.6436631700000000   0.0000000000000000  0.4744269600000000  0.3563368300000000   0.5000000000000000  0.4744269600000000  0.1436631700000000   0.0000000000000000  0.0255730400000000  0.8563368300000000   0.0000000000000000  0.2479937800000000  0.6475301200000000   0.5000000000000000  0.2520062200000000  0.3524698800000000   0.7500000000000000  0.3877872400000000  0.7500000000000000   0.2500000000000000  0.1122127600000000  0.2500000000000000   0.7500000000000000  0.1122127600000000  0.2500000000000000   0.2500000000000000  0.3877872400000000  0.7500000000000000   0.5000000000000000  0.2479937800000000  0.8524698800000000   0.0000000000000000  0.2520062200000000  0.1475301200000000   0.5000000000000000  0.8809195900000000  0.6569367699999999   0.0000000000000000  0.6190804100000000  0.3430632300000000   0.5000000000000000  0.6190804100000000  0.1569367700000000   0.0000000000000000  0.8809195900000000  0.8430632300000001   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3809195900000000  0.6569367699999999   0.5000000000000000  0.1190804100000000  0.3430632300000000   0.0000000000000000  0.1190804100000000  0.1569367700000000   0.5000000000000000  0.3809195900000000  0.8430632300000001   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7450684000000001  0.6069148799999999   0.5000000000000000  0.7549316000000000  0.3930851200000000   0.0000000000000000  0.7549316000000000  0.1069148800000000   0.5000000000000000  0.7450684000000001  0.8930851200000000   0.5000000000000000  0.5483906599999999  0.6387869700000000   0.0000000000000000  0.9516093400000000  0.3612130300000000   0.5000000000000000  0.9516093400000000  0.1387869700000000   0.0000000000000000  0.5483906599999999  0.8612130300000000   0.5000000000000000  0.2450684000000000  0.6069148799999999   0.0000000000000000  0.2549316000000000  0.3930851200000000   0.5000000000000000  0.2549316000000000  0.1069148800000000   0.0000000000000000  0.2450684000000000  0.8930851200000000   0.0000000000000000  0.0483906600000000  0.6387869700000000   0.5000000000000000  0.4516093400000000  0.3612130300000000   0.0000000000000000  0.4516093400000000  0.1387869700000000   0.5000000000000000  0.0483906600000000  0.8612130300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     1     1 0.000 0.000 0.000