# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/436d09b6-7e50-4f36-81f4-c245abbf710a/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 Na2SO4 / Fddd (70) / materials id 4770](https://mdr.nims.go.jp/datasets/d16ac56d-aaf2-4508-ade5-3c9f2852ab12)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 S   1.0     5.8706185399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7883990099999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3113103699999993 O Na S  32  16   8Direct   0.1036020700000000  0.3398072400000000  0.6816861400000001   0.6036020700000000  0.6601927599999999  0.8183138599999999   0.3963979300000000  0.3398072400000000  0.8183138599999999   0.8963979300000000  0.6601927599999999  0.6816861400000001   0.1463979300000000  0.4101927600000000  0.0683138600000000   0.6463979300000000  0.0898072400000000  0.9316861400000001   0.3536020700000000  0.0898072400000000  0.0683138600000000   0.8536020700000000  0.4101927600000000  0.9316861400000001   0.1036020700000000  0.8398072400000001  0.1816861400000000   0.6036020700000000  0.1601927600000000  0.3183138600000000   0.3963979300000000  0.8398072400000001  0.3183138600000000   0.8963979300000000  0.1601927600000000  0.1816861400000000   0.1463979300000000  0.9101927600000000  0.5683138599999999   0.6463979300000000  0.5898072400000001  0.4316861400000000   0.3536020700000000  0.5898072400000001  0.5683138599999999   0.8536020700000000  0.9101927600000000  0.4316861400000000   0.6036020700000000  0.3398072400000000  0.1816861400000000   0.1036020700000000  0.6601927599999999  0.3183138600000000   0.8963979300000000  0.3398072400000000  0.3183138600000000   0.3963979300000000  0.6601927599999999  0.1816861400000000   0.6463979300000000  0.4101927600000000  0.5683138599999999   0.1463979300000000  0.0898072400000000  0.4316861400000000   0.8536020700000000  0.0898072400000000  0.5683138599999999   0.3536020700000000  0.4101927600000000  0.4316861400000000   0.6036020700000000  0.8398072400000001  0.6816861400000001   0.1036020700000000  0.1601927600000000  0.8183138599999999   0.8963979300000000  0.8398072400000001  0.8183138599999999   0.3963979300000000  0.1601927600000000  0.6816861400000001   0.6463979300000000  0.9101927600000000  0.0683138600000000   0.1463979300000000  0.5898072400000001  0.9316861400000001   0.8536020700000000  0.5898072400000001  0.0683138600000000   0.3536020700000000  0.9101927600000000  0.9316861400000001   0.5000000000000000  0.3150900400000000  0.0000000000000000   0.5000000000000000  0.6849099599999999  0.0000000000000000   0.7500000000000000  0.0650900400000000  0.7500000000000000   0.7500000000000000  0.4349099600000000  0.7500000000000000   0.5000000000000000  0.8150900400000000  0.5000000000000000   0.5000000000000000  0.1849099600000000  0.5000000000000000   0.7500000000000000  0.5650900400000001  0.2500000000000000   0.7500000000000000  0.9349099600000000  0.2500000000000000   0.0000000000000000  0.3150900400000000  0.5000000000000000   0.0000000000000000  0.6849099599999999  0.5000000000000000   0.2500000000000000  0.0650900400000000  0.2500000000000000   0.2500000000000000  0.4349099600000000  0.2500000000000000   0.0000000000000000  0.8150900400000000  0.0000000000000000   0.0000000000000000  0.1849099600000000  0.0000000000000000   0.2500000000000000  0.5650900400000001  0.7500000000000000   0.2500000000000000  0.9349099600000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-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     2     2 0.000 0.000 0.000