# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/248626ed-c64e-4c5e-a0dd-f808100382ea/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 NaCaAlF6 / P2_1/c (14) / materials id 558169](https://mdr.nims.go.jp/datasets/f8dddcdf-9418-4dff-9ed6-926eaa196533)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 = 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 Na Ca Al F   1.0     8.7318702500000001    0.0000000000000000   -0.0169044400000000     0.0000000000000000    5.1863116199999997    0.0000000000000000    -0.6383805299999999    0.0000000000000000   20.2296471900000014 Na Ca Al F   8   8   8  48Direct   0.0264438300000000  0.2382921800000000  0.3183587100000000   0.9735561700000001  0.7382921800000000  0.1816412900000000   0.9735561700000001  0.7617078200000000  0.6816412900000000   0.9567347800000000  0.7934384500000000  0.9369987000000000   0.9567347800000000  0.7065615500000000  0.4369987000000000   0.0264438300000000  0.2617078200000000  0.8183587100000000   0.0432652200000000  0.2934384500000000  0.5630013000000000   0.0432652200000000  0.2065615500000000  0.0630013000000000   0.3630474700000000  0.2404204400000000  0.6889215700000000   0.3668391900000000  0.1879009500000000  0.9361802100000000   0.6331608100000000  0.8120990500000000  0.0638197900000000   0.6369525300000001  0.7595795599999999  0.3110784300000000   0.3630474700000000  0.2595795600000000  0.1889215700000000   0.6331608100000000  0.6879009500000000  0.5638197899999999   0.6369525300000001  0.7404204400000001  0.8110784300000000   0.3668391900000000  0.3120990500000000  0.4361802100000000   0.7427386200000000  0.2449373200000000  0.1797000700000000   0.2572613800000000  0.7449373200000000  0.3202999300000000   0.2569762200000000  0.8111958500000001  0.5726328500000000   0.7430237800000000  0.3111958500000000  0.9273671500000000   0.7430237800000000  0.1888041500000000  0.4273671500000000   0.7427386200000000  0.2550626800000000  0.6797000700000000   0.2569762200000000  0.6888041499999999  0.0726328500000000   0.2572613800000000  0.7550626800000000  0.8202999300000000   0.2424299900000000  0.4796838200000000  0.8739238700000000   0.7432964000000000  0.5461974600000000  0.7289658700000000   0.6067276100000000  0.0925690900000000  0.7342478500000000   0.2677685600000000  0.4023454600000000  0.0205136000000000   0.9194421400000000  0.2788925900000000  0.4670777500000000   0.9062042100000000  0.1429622000000000  0.7251398099999999   0.3769767000000000  0.8673825700000000  0.0166209700000000   0.0937957900000000  0.8570378000000000  0.2748601900000000   0.1610949200000000  0.4901731500000000  0.1332951400000000   0.1553390400000000  0.9486990300000000  0.8819262100000000   0.7322314400000001  0.9023454600000000  0.4794864000000000   0.2424299900000000  0.0203161800000000  0.3739238700000000   0.2677685600000000  0.0976545400000000  0.5205136000000000   0.7432964000000000  0.9538025400000000  0.2289658700000000   0.9062042100000000  0.3570378000000000  0.2251398100000000   0.4354660000000000  0.9005876900000001  0.6159148100000000   0.7651210500000000  0.4671280900000000  0.3732095800000000   0.2348789500000000  0.5328719100000000  0.6267904200000001   0.7575700100000000  0.9796838200000000  0.6260761300000000   0.6230233000000001  0.3673825700000000  0.4833790300000000   0.1610949200000000  0.0098268500000000  0.6332951400000000   0.7322314400000001  0.5976545400000000  0.9794864000000000   0.5688443000000001  0.1234648000000000  0.1353451000000000   0.3769767000000000  0.6326174300000000  0.5166209700000000   0.6230233000000001  0.1326174300000000  0.9833790300000000   0.8446609600000000  0.4486990300000000  0.6180737900000000   0.7575700100000000  0.5203161800000000  0.1260761300000000   0.2348789500000000  0.9671280900000000  0.1267904200000000   0.5688443000000001  0.3765352000000000  0.6353451000000000   0.5645340000000000  0.0994123100000000  0.3840851900000000   0.4311557000000000  0.8765352000000000  0.8646549000000000   0.5645340000000000  0.4005876900000000  0.8840851900000000   0.3932723900000000  0.5925690900000000  0.7657521500000000   0.0805578600000000  0.7788925900000000  0.0329222500000000   0.2567036000000000  0.0461974600000000  0.7710341300000000   0.2567036000000000  0.4538025400000000  0.2710341300000000   0.4311557000000000  0.6234648000000000  0.3646549000000000   0.8446609600000000  0.0513009700000000  0.1180737900000000   0.0937957900000000  0.6429621999999999  0.7748601900000001   0.0805578600000000  0.7211074100000000  0.5329222499999999   0.4354660000000000  0.5994123099999999  0.1159148100000000   0.6067276100000000  0.4074309100000000  0.2342478500000000   0.7651210500000000  0.0328719100000000  0.8732095800000000   0.9194421400000000  0.2211074100000000  0.9670777500000000   0.8389050800000000  0.5098268500000001  0.8667048600000000   0.3932723900000000  0.9074309100000000  0.2657521500000000   0.1553390400000000  0.5513009700000000  0.3819262100000000   0.8389050800000000  0.9901731499999999  0.3667048600000000vasp-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     4     1 0.000 0.000 0.000