# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f792d043-8a4f-4d15-8244-5b50de85ffb4/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 NaAsO2 / Pbca (61) / materials id 3468](https://mdr.nims.go.jp/datasets/93ca8b61-625a-4341-9277-bbeda591c05b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 O Na As   1.0     5.1083199500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2626044200000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7772990399999999 O Na As  16   8   8Direct   0.0694395600000000  0.1202241900000000  0.3059797700000000   0.5694395600000000  0.3797758100000000  0.6940202300000000   0.4305604400000000  0.8797758100000000  0.8059797700000000   0.9305604400000000  0.6202241900000001  0.1940202300000000   0.9305604400000000  0.8797758100000000  0.6940202300000000   0.4305604400000000  0.6202241900000001  0.3059797700000000   0.5694395600000000  0.1202241900000000  0.1940202300000000   0.0694395600000000  0.3797758100000000  0.8059797700000000   0.2103981900000000  0.0900280200000000  0.9274165800000000   0.7103981900000000  0.4099719800000000  0.0725834200000000   0.2896018100000000  0.9099719800000000  0.4274165800000000   0.2103981900000000  0.4099719800000000  0.4274165800000000   0.7896018100000000  0.9099719800000000  0.0725834200000000   0.2896018100000000  0.5900280200000000  0.9274165800000000   0.7103981900000000  0.0900280200000000  0.5725834200000000   0.7896018100000000  0.5900280200000000  0.5725834200000000   0.2456329100000000  0.9446091400000000  0.0995893300000000   0.7456329100000000  0.9446091400000000  0.4004106700000000   0.2543670900000000  0.4446091400000000  0.0995893300000000   0.7543670900000000  0.0553908600000000  0.9004106700000000   0.7543670900000000  0.4446091400000000  0.4004106700000000   0.2543670900000000  0.0553908600000000  0.5995893299999999   0.7456329100000000  0.5553908599999999  0.9004106700000000   0.2456329100000000  0.5553908599999999  0.5995893299999999   0.2643155800000000  0.3270637300000000  0.6029866200000000   0.7643155800000000  0.1729362700000000  0.3970133800000000   0.2356844200000000  0.6729362700000000  0.1029866200000000   0.7356844200000000  0.8270637300000000  0.8970133800000000   0.7356844200000000  0.6729362700000000  0.3970133800000000   0.2356844200000000  0.8270637300000000  0.6029866200000000   0.7643155800000000  0.3270637300000000  0.8970133800000000   0.2643155800000000  0.1729362700000000  0.1029866200000000vasp-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     1     3 0.000 0.000 0.000