# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1757800d-32b2-4833-98db-6b6240e8d599/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 Na3SrTiNb3O12 / P2/c (13) / materials id 677431](https://mdr.nims.go.jp/datasets/c4abac6d-1107-4640-a4d1-afdabd20f7c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</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 Ti Nb O   1.0     7.8465384299999998    0.0000000000000000    0.0001579900000000     0.0000000000000000    7.8500906099999996    0.0000000000000000    -7.8246543400000004    0.0000000000000000    7.7814441199999997 Na Sr Ti Nb O   6   2   2   6  24Direct   0.0000000000000000  0.7460234100000001  0.7500000000000000   0.5000000000000000  0.7660163500000000  0.2500000000000000   0.5000000000000000  0.2331673100000000  0.2500000000000000   0.5000000000000000  0.7668326900000000  0.7500000000000000   0.5000000000000000  0.2339836500000000  0.7500000000000000   0.0000000000000000  0.2539765900000000  0.2500000000000000   0.0000000000000000  0.2269012800000000  0.7500000000000000   0.0000000000000000  0.7730987200000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2732013300000000  0.0244392900000000  0.0250578800000000   0.7267986700000000  0.0244392900000000  0.4749421200000000   0.2003977200000000  0.4886114800000000  0.9496147600000000   0.2149677600000000  0.9681036800000000  0.7478541500000000   0.7067209600000000  0.4586955400000000  0.2492976300000000   0.4727334400000000  0.2512154800000000  0.9562070400000000   0.0542185900000000  0.2493669700000000  0.5398174100000002   0.5272665600000002  0.7487845200000001  0.0437929600000000   0.9457814100000000  0.7506330300000000  0.4601825900000000   0.2932790400000000  0.5413044600000000  0.7507023700000000   0.7850322400000000  0.0318963200000000  0.2521458500000000   0.7267986700000000  0.9755607100000000  0.9749421200000000   0.7996022800000000  0.5113885200000000  0.0503852400000000   0.2732013300000000  0.9755607100000000  0.5250578800000000   0.2003977200000000  0.5113885200000000  0.4496147600000000   0.2149677600000000  0.0318963200000000  0.2478541500000000   0.7067209600000000  0.5413044600000000  0.7492976300000000   0.0542185900000000  0.7506330300000000  0.0398174100000000   0.4727334400000000  0.7487845200000001  0.4562070400000000   0.9457814100000000  0.2493669700000000  0.9601825900000001   0.5272665600000002  0.2512154800000000  0.5437929600000000   0.2932790400000000  0.4586955400000000  0.2507023700000000   0.7850322400000000  0.9681036800000000  0.7521458500000000   0.7996022800000000  0.4886114800000000  0.5503852400000000vasp-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     2     3 0.000 0.000 0.000