# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0672bc6e-c59f-4b4f-b06f-f78ae5b5f9b0/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 NaSr2LaTi4O12 / P-42m (111) / materials id 694876](https://mdr.nims.go.jp/datasets/e1bd1024-49ab-4161-af3f-ff5ca18ff524)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   3</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  36</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 Sr La Ti O   1.0     5.4560518699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4560518699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.4414650299999998 Na Sr La Ti O   3   6   3  12  36Direct   0.5000000000000000  0.5000000000000000  0.6659000400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.3340999600000000   0.0000000000000000  0.0000000000000000  0.1671333200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.1680070900000000   0.0000000000000000  0.0000000000000000  0.8328666800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8319929100000000   0.0000000000000000  0.0000000000000000  0.6654921400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3345078600000000   0.5000000000000000  0.0000000000000000  0.4172981900000000   0.5000000000000000  0.0000000000000000  0.5827018100000000   0.0000000000000000  0.5000000000000000  0.2519485900000000   0.0000000000000000  0.5000000000000000  0.4172981900000000   0.0000000000000000  0.5000000000000000  0.5827018100000000   0.5000000000000000  0.0000000000000000  0.0839156700000000   0.5000000000000000  0.0000000000000000  0.2519485900000000   0.0000000000000000  0.5000000000000000  0.9160843300000000   0.0000000000000000  0.5000000000000000  0.0839156700000000   0.5000000000000000  0.0000000000000000  0.7480514100000000   0.5000000000000000  0.0000000000000000  0.9160843300000000   0.0000000000000000  0.5000000000000000  0.7480514100000000   0.0000000000000000  0.5000000000000000  0.6653987100000001   0.2966979800000000  0.7033020200000000  0.5813841399999999   0.7968314599999999  0.7968314599999999  0.5840395600000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.6653987100000001   0.7968314599999999  0.2031685400000000  0.4159604400000000   0.2031685400000000  0.2031685400000000  0.5840395600000000   0.2966979800000000  0.2966979800000000  0.4186158600000000   0.7033020200000000  0.2966979800000000  0.5813841399999999   0.0000000000000000  0.5000000000000000  0.3346012900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2814555700000000  0.7185444300000000  0.2514461000000000   0.7033020200000000  0.7033020200000000  0.4186158600000000   0.7921981400000000  0.7921981400000000  0.2529227200000000   0.2031685400000000  0.7968314599999999  0.4159604400000000   0.5000000000000000  0.0000000000000000  0.1678841400000000   0.5000000000000000  0.0000000000000000  0.3346012900000000   0.7783768600000001  0.2216231400000000  0.0835764600000000   0.2078018600000000  0.2078018600000000  0.2529227200000000   0.2785678100000000  0.2785678100000000  0.0841756100000000   0.7185444300000000  0.2814555700000000  0.2514461000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.1678841400000000   0.2785678100000000  0.7214321900000000  0.9158243900000000   0.7214321900000000  0.7214321900000000  0.0841756100000000   0.7783768600000001  0.7783768600000001  0.9164235400000000   0.2216231400000000  0.7783768600000001  0.0835764600000000   0.5000000000000000  0.0000000000000000  0.8321158600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7921981400000000  0.2078018600000000  0.7470772800000001   0.2216231400000000  0.2216231400000000  0.9164235400000000   0.2814555700000000  0.2814555700000000  0.7485539000000000   0.7214321900000000  0.2785678100000000  0.9158243900000000   0.0000000000000000  0.5000000000000000  0.8321158600000000   0.7185444300000000  0.7185444300000000  0.7485539000000000   0.2078018600000000  0.7921981400000000  0.7470772800000001vasp-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     4     1 0.000 0.000 0.000