# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7121844c-3647-4458-acd5-cc7db704c382/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 SrLiAlF6 / P2_1/c (14) / materials id 555591](https://mdr.nims.go.jp/datasets/8bcb93fe-09d3-485d-b7c0-46c51eae4467)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  96</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 Sr Li Al F   1.0     5.0121701900000000    0.0000000000000000   -0.0141997300000000     0.0000000000000000   10.1208983299999993    0.0000000000000000    -0.1769251500000000    0.0000000000000000    8.4441790099999992 Sr Li Al F   4   4   4  24Direct   0.6660812000000000  0.6814910500000000  0.5300981800000000   0.6660812000000000  0.8185089500000000  0.0300981800000000   0.3339188000000000  0.1814910500000000  0.9699018200000000   0.3339188000000000  0.3185089500000000  0.4699018200000000   0.2591299200000000  0.9342387100000000  0.3392930500000000   0.2591299200000000  0.5657612900000000  0.8392930500000000   0.7408700800000000  0.4342387100000000  0.1607069500000000   0.7408700800000000  0.0657612900000000  0.6607069500000000   0.2294806700000000  0.9012217300000001  0.7406014599999999   0.7705193299999999  0.0987782700000000  0.2593985400000000   0.7705193299999999  0.4012217300000000  0.7593985400000001   0.2294806700000000  0.5987782699999999  0.2406014600000000   0.0825428800000000  0.1562172400000000  0.3336528600000000   0.4664019200000000  0.0172664100000000  0.1762613700000000   0.5335980800000000  0.5172664100000000  0.3237386300000000   0.8952541300000000  0.5698177700000000  0.7783320600000000   0.3706527900000000  0.8953866300000000  0.5476743399999999   0.6293472099999999  0.3953866300000000  0.9523256600000000   0.8752367700000000  0.3843630200000000  0.5570633400000000   0.3977864500000000  0.7598635600000000  0.2723303900000000   0.1247632300000000  0.6156369800000000  0.4429366600000000   0.6293472099999999  0.1046133700000000  0.4523256600000000   0.1047458700000000  0.0698177700000000  0.7216679400000000   0.3977864500000000  0.7401364400000000  0.7723303900000000   0.9174571200000000  0.8437827600000000  0.6663471400000001   0.9174571200000000  0.6562172399999999  0.1663471400000000   0.1247632300000000  0.8843630200000000  0.9429366600000000   0.6022135500000000  0.2598635600000000  0.2276696100000000   0.8952541300000000  0.9301822300000000  0.2783320600000000   0.1047458700000000  0.4301822300000000  0.2216679400000000   0.0825428800000000  0.3437827600000000  0.8336528599999999   0.4664019200000000  0.4827335900000000  0.6762613700000000   0.6022135500000000  0.2401364400000000  0.7276696100000000   0.8752367700000000  0.1156369800000000  0.0570633400000000   0.3706527900000000  0.6046133700000000  0.0476743400000000   0.5335980800000000  0.9827335900000000  0.8237386300000000vasp-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     4     2     2 0.000 0.000 0.000