# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9ce17f6-46ff-44bd-b110-d839449d6a93/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 Na2NbAsO6 / C2/c (15) / materials id 559968](https://mdr.nims.go.jp/datasets/efa55d7a-a75b-479d-896d-5efc322d351d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 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>   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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As O   1.0    14.5703227000000002    0.0000000000000000   -0.0264780400000000     0.0000000000000000   10.8819427700000002    0.0000000000000000    -2.3191241300000001    0.0000000000000000    6.9680949300000004 Na Nb As O  16   8   8  48Direct   0.8596410400000000  0.7879368800000000  0.9387230700000000   0.8596410400000000  0.2120631200000000  0.4387230700000000   0.1403589600000000  0.2120631200000000  0.0612769300000000   0.0000000000000000  0.9931303300000000  0.7500000000000000   0.1403589600000000  0.7879368800000000  0.5612769300000000   0.0000000000000000  0.4576158300000000  0.2500000000000000   0.0000000000000000  0.0068696700000000  0.2500000000000000   0.0000000000000000  0.5423841700000001  0.7500000000000000   0.3596410400000000  0.2879368800000000  0.9387230700000000   0.3596410400000000  0.7120631200000000  0.4387230700000000   0.6403589599999999  0.7120631200000000  0.0612769300000000   0.5000000000000000  0.4931303300000000  0.7500000000000000   0.6403589599999999  0.2879368800000000  0.5612769300000000   0.5000000000000000  0.9576158299999999  0.2500000000000000   0.5000000000000000  0.5068696699999999  0.2500000000000000   0.5000000000000000  0.0423841700000000  0.7500000000000000   0.7882881800000000  0.5018047600000000  0.3861209000000000   0.7882881800000000  0.4981952400000000  0.8861209000000000   0.2117118200000000  0.5018047600000000  0.1138791000000000   0.2117118200000000  0.4981952400000000  0.6138791000000000   0.2882881800000000  0.0018047600000000  0.3861209000000000   0.2882881800000000  0.9981952400000000  0.8861209000000000   0.7117118200000000  0.0018047600000000  0.1138791000000000   0.7117118200000000  0.9981952400000000  0.6138791000000000   0.1285012100000000  0.8109959700000000  0.0483338100000000   0.1285012100000000  0.1890040300000000  0.5483338099999999   0.8714987900000000  0.8109959700000000  0.4516661900000000   0.8714987900000000  0.1890040300000000  0.9516661900000000   0.6285012100000000  0.3109959700000000  0.0483338100000000   0.6285012100000000  0.6890040300000000  0.5483338099999999   0.3714987900000000  0.3109959700000000  0.4516661900000000   0.3714987900000000  0.6890040300000000  0.9516661900000000   0.9012255600000000  0.5808237800000000  0.9424061600000000   0.0987744400000000  0.4191762200000000  0.0575938400000000   0.1312701000000000  0.3439259900000000  0.5084109700000000   0.0173534200000000  0.8587110500000000  0.0280660900000000   0.2419818100000000  0.5499381700000000  0.3774061900000000   0.7580181900000000  0.4500618300000000  0.6225938100000000   0.7038398500000000  0.3417426000000000  0.2768461500000000   0.0173534200000000  0.1412889500000000  0.5280660900000000   0.7580181900000000  0.5499381700000000  0.1225938100000000   0.2419818100000000  0.4500618300000000  0.8774061900000000   0.2961601500000000  0.3417426000000000  0.2231538500000000   0.0987744400000000  0.5808237800000000  0.5575938400000000   0.8687298999999999  0.3439259900000000  0.9915890300000000   0.6626321800000000  0.3783569400000000  0.8707115500000000   0.6626321800000000  0.6216430600000000  0.3707115500000000   0.9826465800000000  0.1412889500000000  0.9719339100000000   0.1312701000000000  0.6560740100000000  0.0084109700000000   0.3373678200000000  0.6216430600000000  0.1292884500000000   0.9826465800000000  0.8587110500000000  0.4719339100000000   0.9012255600000000  0.4191762200000000  0.4424061600000000   0.2961601500000000  0.6582574000000000  0.7231538500000000   0.3373678200000000  0.3783569400000000  0.6292884500000000   0.8687298999999999  0.6560740100000000  0.4915890300000000   0.7038398500000000  0.6582574000000000  0.7768461500000000   0.4012255600000000  0.0808237800000000  0.9424061600000000   0.5987744400000000  0.9191762200000000  0.0575938400000000   0.6312701000000001  0.8439259900000000  0.5084109700000000   0.5173534200000001  0.3587110500000000  0.0280660900000000   0.7419818100000000  0.0499381700000000  0.3774061900000000   0.2580181900000000  0.9500618300000000  0.6225938100000000   0.2038398500000000  0.8417426000000000  0.2768461500000000   0.5173534200000001  0.6412889500000001  0.5280660900000000   0.2580181900000000  0.0499381700000000  0.1225938100000000   0.7419818100000000  0.9500618300000000  0.8774061900000000   0.7961601500000000  0.8417426000000000  0.2231538500000000   0.5987744400000000  0.0808237800000000  0.5575938400000000   0.3687299000000000  0.8439259900000000  0.9915890300000000   0.1626321800000000  0.8783569400000000  0.8707115500000000   0.1626321800000000  0.1216430600000000  0.3707115500000000   0.4826465800000000  0.6412889500000001  0.9719339100000000   0.6312701000000001  0.1560740100000000  0.0084109700000000   0.8373678200000000  0.1216430600000000  0.1292884500000000   0.4826465800000000  0.3587110500000000  0.4719339100000000   0.4012255600000000  0.9191762200000000  0.4424061600000000   0.7961601500000000  0.1582574000000000  0.7231538500000000   0.8373678200000000  0.8783569400000000  0.6292884500000000   0.3687299000000000  0.1560740100000000  0.4915890300000000   0.2038398500000000  0.1582574000000000  0.7768461500000000vasp-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     1     2     3 0.000 0.000 0.000