# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14e5f785-e0bb-4538-b130-d6091cd6c11f/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 Na3NbOF6 / P2_12_12_1 (19) / materials id 561259](https://mdr.nims.go.jp/datasets/d7c9ca6e-89e8-454c-b94d-68f653e4755b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</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 Nb O F   1.0     5.6782690000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7728589200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.8725250500000001 Na Nb O F  12   4   4  24Direct   0.7614766300000000  0.4838338300000000  0.6243220700000001   0.7657432000000000  0.9691878300000000  0.2413757300000000   0.7842349700000000  0.9931041300000000  0.5050725300000001   0.7385233700000000  0.5161661700000000  0.1243220700000000   0.7157650300000000  0.0068958700000000  0.0050725300000000   0.2385233700000000  0.9838338300000000  0.8756779299999999   0.2842349700000000  0.5068958700000000  0.4949274700000000   0.2342568000000000  0.4691878300000000  0.2586242700000000   0.7342568000000000  0.0308121700000000  0.7413757300000000   0.2157650300000000  0.4931041300000000  0.9949274700000000   0.2614766300000000  0.0161661700000000  0.3756779300000000   0.2657432000000000  0.5308121700000000  0.7586242700000000   0.7453905300000000  0.4920086500000000  0.3747890700000000   0.7546094700000000  0.5079913500000000  0.8747890700000001   0.2546094700000000  0.9920086500000000  0.1252109300000000   0.2453905300000000  0.0079913500000000  0.6252109299999999   0.9838514700000000  0.8420711100000000  0.1108337900000000   0.4838514700000000  0.6579288900000000  0.8891662100000000   0.0161485300000000  0.3420711100000000  0.3891662100000000   0.5161485299999999  0.1579288900000000  0.6108337900000000   0.5846605200000000  0.1602774500000000  0.1337482200000000   0.6545614100000000  0.4197285100000000  0.7607419700000000   0.9195446200000000  0.7271367600000000  0.7985121100000000   0.8685660100000000  0.8242493700000000  0.3765790900000000   0.2791325000000000  0.1052037800000000  0.0103547300000000   0.0846605200000000  0.3397225500000000  0.8662517800000000   0.3454385900000000  0.9197285100000000  0.7392580300000000   0.0804553800000000  0.2271367600000000  0.7014878900000000   0.1545614100000000  0.0802714900000000  0.2392580300000000   0.9153394800000000  0.8397225500000001  0.6337482200000000   0.7208675000000000  0.6052037800000001  0.4896452700000000   0.9457217999999999  0.7484014100000000  0.9388208400000000   0.8454385900000000  0.5802714900000000  0.2607419700000000   0.4153394800000000  0.6602774499999999  0.3662517800000000   0.7791325000000000  0.3947962200000000  0.9896452700000000   0.0542782000000000  0.2484014100000000  0.5611791600000000   0.5804553800000001  0.2728632400000000  0.2985121100000000   0.4457218000000000  0.7515985900000000  0.0611791600000000   0.1314339900000000  0.3242493700000000  0.1234209100000000   0.5542781999999999  0.2515985900000000  0.4388208400000000   0.3685660100000000  0.6757506300000000  0.6234209100000000   0.4195446200000000  0.7728632400000000  0.2014878900000000   0.6314339900000000  0.1757506300000000  0.8765790900000000   0.2208675000000000  0.8947962200000000  0.5103547300000000vasp-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     3     3     1 0.000 0.000 0.000