# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9cc9a53f-de87-488d-9ec6-0a4178bf9ee0/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 Cs2NaGaF6 / R-3m (166) / materials id 6163](https://mdr.nims.go.jp/datasets/de1941d5-33ca-437d-96ee-1bc2dedab8c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</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 = 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 F Na Ga Cs   1.0     6.2025981699999999    0.0000000000000000    0.0000000000000000    -3.1012990800000000    5.3716075800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.2496979900000014 F Na Ga Cs  36   6   6  12Direct   0.1467274600000000  0.2934549200000000  0.0361892900000000   0.1467274600000000  0.8532725400000000  0.0361892900000000   0.7065450799999999  0.8532725400000000  0.0361892900000000   0.9601215900000000  0.4800608000000000  0.2971440400000000   0.5199392000000000  0.0398784100000000  0.2971440400000000   0.5199392000000000  0.4800608000000000  0.2971440400000000   0.1903246800000000  0.3806493400000000  0.2045592200000000   0.1903246800000000  0.8096753200000000  0.2045592200000000   0.4763419900000000  0.5236580100000000  0.1287741100000000   0.4763419900000000  0.9526839900000000  0.1287741100000000   0.0473160100000000  0.5236580100000000  0.1287741100000000   0.6193506600000001  0.8096753200000000  0.2045592200000000   0.8133941300000000  0.6267882499999999  0.3695226300000000   0.8133941300000000  0.1866058700000000  0.3695226300000000   0.3732117500000000  0.1866058700000000  0.3695226300000000   0.6267882499999999  0.8133941300000000  0.6304773699999999   0.1866058700000000  0.3732117500000000  0.6304773699999999   0.1866058700000000  0.8133941300000000  0.6304773699999999   0.8569913400000000  0.7139826800000000  0.5378925600000000   0.8569913400000000  0.1430086600000000  0.5378925600000000   0.1430086600000000  0.8569913400000000  0.4621074400000000   0.1430086600000000  0.2860173200000000  0.4621074400000000   0.7139826800000000  0.8569913400000000  0.4621074400000000   0.2860173200000000  0.1430086600000000  0.5378925600000000   0.4800608000000000  0.9601215900000000  0.7028559599999999   0.4800608000000000  0.5199392000000000  0.7028559599999999   0.0398784100000000  0.5199392000000000  0.7028559599999999   0.2934549200000000  0.1467274600000000  0.9638107100000000   0.8532725400000000  0.7065450799999999  0.9638107100000000   0.8532725400000000  0.1467274600000000  0.9638107100000000   0.5236580100000000  0.0473160100000000  0.8712258900000001   0.5236580100000000  0.4763419900000000  0.8712258900000001   0.8096753200000000  0.1903246800000000  0.7954407800000000   0.8096753200000000  0.6193506600000001  0.7954407800000000   0.3806493400000000  0.1903246800000000  0.7954407800000000   0.9526839900000000  0.4763419900000000  0.8712258900000001   0.3333333300000000  0.6666666700000000  0.0699123700000000   0.3333333300000000  0.6666666700000000  0.2634209600000000   0.0000000000000000  0.0000000000000000  0.4032457100000000   0.0000000000000000  0.0000000000000000  0.5967542900000000   0.6666666700000000  0.3333333300000000  0.7365790400000001   0.6666666700000000  0.3333333300000000  0.9300876300000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.0513822500000000   0.0000000000000000  0.0000000000000000  0.2819510800000000   0.6666666700000000  0.3333333300000000  0.2054632900000000   0.0000000000000000  0.0000000000000000  0.1278700400000000   0.3333333300000000  0.6666666700000000  0.3847155900000000   0.6666666700000000  0.3333333300000000  0.6152844100000000   0.3333333300000000  0.6666666700000000  0.5387966199999998   0.6666666700000000  0.3333333300000000  0.4612033800000000   0.0000000000000000  0.0000000000000000  0.7180489200000000   0.3333333300000000  0.6666666700000000  0.9486177500000000   0.0000000000000000  0.0000000000000000  0.8721299600000000   0.3333333300000000  0.6666666700000000  0.7945367100000000vasp-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     4     4     1 0.000 0.000 0.000