# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5126634-c2a9-4aae-8615-4719a31af5b4/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 NaNbO3 / Pca2_1 (29) / materials id 558920](https://mdr.nims.go.jp/datasets/3c5712d2-6e33-4c13-a9eb-3d71bd49127c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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   1.0     5.5905705100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5166136300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.6628167400000002 Na Nb O   8   8  24Direct   0.7910635300000000  0.2404080700000000  0.8752915700000000   0.7089364700000000  0.2404080700000000  0.3752915700000000   0.2360914900000000  0.7556368400000000  0.6260652700000000   0.7639085100000000  0.2443631600000000  0.1260652700000000   0.2639085100000000  0.7556368400000000  0.1260652700000000   0.2089364700000000  0.7595919300000000  0.3752915700000000   0.2910635300000000  0.7595919300000000  0.8752915700000000   0.7360914900000000  0.2443631600000000  0.6260652700000000   0.2713146100000000  0.2525791900000000  0.0005425400000000   0.2321593700000000  0.2576046200000000  0.2510029100000000   0.7713146100000000  0.7474208099999999  0.0005425400000000   0.2678406300000000  0.2576046200000000  0.7510029100000000   0.7321593700000000  0.7423953800000000  0.2510029100000000   0.2286853900000000  0.2525791900000000  0.5005425400000000   0.7286853900000000  0.7474208099999999  0.5005425400000000   0.7678406300000000  0.7423953800000000  0.7510029100000000   0.2503900700000000  0.1813682800000000  0.6209863600000001   0.0317215600000000  0.9615195500000000  0.9771136900000000   0.7744407600000001  0.6792761300000000  0.3710914100000000   0.9682784400000000  0.0384804500000000  0.4771136900000000   0.4538544400000000  0.5429573400000001  0.0124407200000000   0.5317215600000000  0.0384804500000000  0.9771136900000000   0.2496099300000000  0.1813682800000000  0.1209863600000000   0.2744407600000000  0.3207238700000000  0.3710914100000000   0.0461455600000000  0.5429573400000001  0.5124407200000001   0.7503900700000000  0.8186317200000000  0.6209863600000001   0.5321198300000001  0.0390494400000000  0.7633312700000000   0.0424923500000000  0.5400788900000000  0.2277342600000000   0.4682784400000000  0.9615195500000000  0.4771136900000000   0.0321198300000000  0.9609505600000000  0.7633312700000000   0.7255592399999999  0.6792761300000000  0.8710914100000000   0.5461455600000000  0.4570426600000000  0.5124407200000001   0.9538544400000000  0.4570426600000000  0.0124407200000000   0.4575076500000000  0.5400788900000000  0.7277342600000001   0.2255592400000000  0.3207238700000000  0.8710914100000000   0.9678801700000000  0.0390494400000000  0.2633312700000000   0.5424923500000001  0.4599211100000000  0.2277342600000000   0.9575076500000000  0.4599211100000000  0.7277342600000001   0.4678801700000000  0.9609505600000000  0.2633312700000000   0.7496099300000000  0.8186317200000000  0.1209863600000000vasp-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