# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d7a86ee-4c2c-4970-91bc-1ea3bb63c5a8/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 Na5LaO4 / P4_2/nmc (137) / materials id 780218](https://mdr.nims.go.jp/datasets/a11591b2-a9f7-470c-a212-829ea2697cb9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</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 La O   1.0    15.1461080500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.1461080500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5260127299999997 Na La O  40   8  32Direct   0.2373660700000000  0.7626339300000000  0.0000000000000000   0.2626339300000000  0.7373660700000000  0.5000000000000000   0.2373660700000000  0.2373660700000000  0.0000000000000000   0.2626339300000000  0.2626339300000000  0.5000000000000000   0.3527146200000000  0.1054076500000000  0.5717673999999999   0.3527146200000000  0.8945923500000000  0.5717673999999999   0.3719299500000000  0.3719299500000000  0.0000000000000000   0.3719299500000000  0.6280700500000000  0.0000000000000000   0.3945923500000000  0.8527146200000000  0.0717674000000000   0.3945923500000000  0.1472853800000000  0.0717674000000000   0.5000000000000000  0.0000000000000000  0.1378604200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6378604200000000   0.6054076500000001  0.8527146200000000  0.0717674000000000   0.6054076500000001  0.1472853800000000  0.0717674000000000   0.6280700500000000  0.3719299500000000  0.0000000000000000   0.6280700500000000  0.6280700500000000  0.0000000000000000   0.6472853800000000  0.8945923500000000  0.5717673999999999   0.6472853800000000  0.1054076500000000  0.5717673999999999   0.7626339300000000  0.7626339300000000  0.0000000000000000   0.7373660700000000  0.7373660700000000  0.5000000000000000   0.7626339300000000  0.2373660700000000  0.0000000000000000   0.7373660700000000  0.2626339300000000  0.5000000000000000   0.8527146200000000  0.3945923500000000  0.9282326000000000   0.8527146200000000  0.6054076500000001  0.9282326000000000   0.8719299500000000  0.8719299500000000  0.5000000000000000   0.8719299500000000  0.1280700500000000  0.5000000000000000   0.8945923500000000  0.3527146200000000  0.4282326000000000   0.8945923500000000  0.6472853800000000  0.4282326000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8621395800000000   0.0000000000000000  0.5000000000000000  0.3621395800000000   0.1054076500000000  0.3527146200000000  0.4282326000000000   0.1054076500000000  0.6472853800000000  0.4282326000000000   0.1280700500000000  0.8719299500000000  0.5000000000000000   0.1280700500000000  0.1280700500000000  0.5000000000000000   0.1472853800000000  0.3945923500000000  0.9282326000000000   0.1472853800000000  0.6054076500000001  0.9282326000000000   0.2688713400000000  0.5000000000000000  0.4551182200000000   0.5000000000000000  0.2688713400000000  0.5448817800000000   0.5000000000000000  0.7311286600000000  0.5448817800000000   0.7311286600000000  0.5000000000000000  0.4551182200000000   0.7688713400000000  0.0000000000000000  0.0448817800000000   0.0000000000000000  0.7688713400000000  0.9551182200000000   0.0000000000000000  0.2311286600000000  0.9551182200000000   0.2311286600000000  0.0000000000000000  0.0448817800000000   0.2574387500000000  0.8734273700000000  0.2632435400000000   0.2574387500000000  0.1265726300000000  0.2632435400000000   0.3734273700000000  0.7574387499999999  0.7632435399999999   0.3734273700000000  0.2425612500000000  0.7632435399999999   0.3740629000000000  0.0000000000000000  0.8740343800000000   0.3740475500000000  0.5000000000000000  0.7488471900000000   0.5000000000000000  0.8740629000000000  0.3740343800000000   0.5000000000000000  0.3740475500000000  0.2511528100000000   0.5000000000000000  0.6259524500000000  0.2511528100000000   0.5000000000000000  0.1259371000000000  0.3740343800000000   0.6259524500000000  0.5000000000000000  0.7488471900000000   0.6259371000000000  0.0000000000000000  0.8740343800000000   0.6265726300000001  0.2425612500000000  0.7632435399999999   0.6265726300000001  0.7574387499999999  0.7632435399999999   0.7425612500000001  0.8734273700000000  0.2632435400000000   0.7425612500000001  0.1265726300000000  0.2632435400000000   0.7574387499999999  0.3734273700000000  0.2367564600000000   0.7574387499999999  0.6265726300000001  0.2367564600000000   0.8734273700000000  0.7425612500000001  0.7367564600000001   0.8734273700000000  0.2574387500000000  0.7367564600000001   0.8740629000000000  0.5000000000000000  0.6259656200000000   0.8740475500000000  0.0000000000000000  0.7511528100000000   0.0000000000000000  0.8740475500000000  0.2488471900000000   0.0000000000000000  0.1259524500000000  0.2488471900000000   0.0000000000000000  0.3740629000000000  0.1259656200000000   0.0000000000000000  0.6259371000000000  0.1259656200000000   0.1259524500000000  0.0000000000000000  0.7511528100000000   0.1259371000000000  0.5000000000000000  0.6259656200000000   0.1265726300000000  0.7425612500000001  0.7367564600000001   0.1265726300000000  0.2574387500000000  0.7367564600000001   0.2425612500000000  0.3734273700000000  0.2367564600000000   0.2425612500000000  0.6265726300000001  0.2367564600000000vasp-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     1     4 0.000 0.000 0.000