# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7bafdce4-733e-462d-b0c5-b0beb96b3780/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 Na2MgSiO4 / Pna2_1 (33) / materials id 6426](https://mdr.nims.go.jp/datasets/647caa70-beae-4f73-a2c6-869b10295462)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg Si   1.0    10.9831217500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2972081600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0435119799999999 O Na Mg Si  16   8   4   4Direct   0.8890594700000000  0.8885479400000000  0.1032391500000000   0.1109405300000000  0.1114520600000000  0.6032391500000001   0.3890594700000000  0.6114520600000000  0.1032391500000000   0.6109405299999999  0.3885479400000000  0.6032391500000001   0.0522028300000000  0.2551275100000000  0.1605037500000000   0.9477971700000000  0.7448724900000000  0.6605037499999999   0.5522028299999999  0.2448724900000000  0.1605037500000000   0.4477971700000000  0.7551275100000000  0.6605037499999999   0.8549059999999999  0.3390209600000000  0.9411021100000000   0.1450940000000000  0.6609790400000000  0.4411021100000000   0.3549060000000000  0.1609790400000000  0.9411021100000000   0.6710673100000000  0.7791457500000000  0.8239634200000000   0.8289326900000000  0.2791457500000000  0.3239634200000000   0.1710673100000000  0.7208542499999999  0.8239634200000000   0.3289326900000000  0.2208542500000000  0.3239634200000000   0.6450940000000001  0.8390209600000000  0.4411021100000000   0.0878620400000000  0.7619414500000000  0.1302383600000000   0.3423687000000000  0.7910918700000000  0.3842445300000000   0.1576313000000000  0.2910918700000000  0.8842445300000000   0.8423687000000000  0.7089081300000000  0.3842445300000000   0.9121379600000000  0.2380585500000000  0.6302383600000000   0.5878620400000000  0.7380585500000000  0.1302383600000000   0.4121379600000000  0.2619414500000000  0.6302383600000000   0.6576313000000000  0.2089081300000000  0.8842445300000000   0.8422464199999999  0.6987219300000000  0.8802677700000000   0.3422464200000000  0.8012780700000000  0.8802677700000000   0.1577535800000000  0.3012780700000000  0.3802677700000000   0.6577535800000001  0.1987219300000000  0.3802677700000000   0.9058624300000000  0.1953134600000000  0.1324408900000000   0.0941375700000000  0.8046865400000001  0.6324408900000000   0.4058624300000000  0.3046865400000000  0.1324408900000000   0.5941375700000000  0.6953134599999999  0.6324408900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     3 0.000 0.000 0.000