# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/edb66466-053e-45ef-953f-564ad7e98d79/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 Na2Te2As / P2_12_12_1 (19) / materials id 29381](https://mdr.nims.go.jp/datasets/4e58d743-e497-448a-b9cd-9382fc85454c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 As Te   1.0     8.6980096800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7066698099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5310247199999996 Na As Te  16   8  16Direct   0.5942384500000000  0.3688259500000000  0.6302631599999999   0.0942384500000000  0.1311740500000000  0.3697368400000000   0.4057615500000000  0.8688259500000000  0.8697368400000001   0.9057615500000000  0.6311740500000000  0.1302631600000000   0.9304523700000000  0.1345900900000000  0.6244491599999999   0.4304523700000000  0.3654099100000000  0.3755508400000000   0.0695476300000000  0.6345900900000000  0.8755508400000001   0.5695476300000000  0.8654099100000000  0.1244491600000000   0.7669704600000000  0.7567928300000000  0.6892512399999999   0.2669704600000000  0.7432071700000000  0.3107487600000000   0.2330295400000000  0.2567928300000000  0.8107487600000001   0.7330295400000000  0.2432071700000000  0.1892512400000000   0.3253368700000000  0.9420303600000000  0.5582055299999999   0.8253368700000000  0.5579696400000000  0.4417944700000000   0.6746631300000000  0.4420303600000000  0.9417944700000001   0.1746631300000000  0.0579696400000000  0.0582055300000000   0.8894807500000000  0.9795107000000000  0.9443517700000000   0.3894807500000000  0.5204892999999999  0.0556482300000000   0.1105192500000000  0.4795107000000000  0.5556482300000001   0.6105192500000001  0.0204893000000000  0.4443517700000000   0.7182740000000001  0.1545628600000000  0.8650141800000000   0.2182740000000000  0.3454371400000000  0.1349858200000000   0.2817260000000000  0.6545628600000000  0.6349858200000000   0.7817260000000000  0.8454371400000000  0.3650141800000000   0.7272038800000000  0.7564853100000000  0.9275990700000000   0.2272038800000000  0.7435146900000000  0.0724009300000000   0.2727961200000000  0.2564853100000000  0.5724009299999999   0.7727961200000000  0.2435146900000000  0.4275990700000000   0.5996619700000000  0.0483558900000000  0.7066257700000000   0.0996619700000000  0.4516441100000000  0.2933742300000000   0.4003380300000000  0.5483558900000001  0.7933742300000000   0.9003380300000000  0.9516441100000000  0.2066257700000000   0.5081245400000001  0.1578826000000000  0.0048129300000000   0.0081245400000000  0.3421174000000000  0.9951870700000000   0.4918754600000000  0.6578826000000000  0.4951870700000000   0.9918754600000000  0.8421174000000000  0.5048129299999999   0.0749511200000000  0.9521823900000000  0.7930257700000000   0.5749511199999999  0.5478176100000001  0.2069742300000000   0.9250488800000000  0.4521823900000000  0.7069742299999999   0.4250488800000000  0.0478176100000000  0.2930257700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     1 0.000 0.000 0.000