# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d2625cb-26a8-410a-b8e3-2a494daf5707/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 La4Ti3O12 / R-3 (148) / materials id 3249](https://mdr.nims.go.jp/datasets/133721b0-3229-437e-acc6-b02609d0c1d0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Ti La   1.0     5.5354489400000002    0.0000000500000000    0.0000000000000000    -2.7677245099999999    4.7938393799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.9394353399999993 O Ti La  36   9  12Direct   0.4356346000000000  0.0085699800000000  0.1226402300000000   0.9914300200000000  0.4270646200000000  0.1226402300000000   0.5729353800000000  0.5643654000000000  0.1226402300000000   0.2310320600000000  0.3247633500000000  0.2106931100000000   0.6752366500000000  0.9062687200000000  0.2106931100000000   0.0937312800000000  0.7689679400000000  0.2106931100000000   0.4394039400000000  0.9999284500000000  0.2918887900000000   0.1061421700000000  0.7727372700000000  0.0414445500000000   0.6665951200000000  0.8938578300000000  0.0414445500000000   0.2272627300000000  0.3334048800000000  0.0414445500000000   0.5605245000000000  0.5605960600000000  0.2918887900000000   0.0000715500000000  0.4394755000000000  0.2918887900000000   0.1023012700000000  0.3419033200000000  0.4559735600000000   0.6580966800000000  0.7603979500000000  0.4559735600000000   0.2396020500000000  0.8976987300000000  0.4559735600000000   0.8976987300000000  0.6580966800000000  0.5440264400000000   0.3419033200000000  0.2396020500000000  0.5440264400000000   0.7603979500000000  0.1023012700000000  0.5440264400000000   0.1060706100000000  0.3332617800000000  0.6252221200000000   0.7728088300000000  0.1060706100000000  0.3747778800000000   0.3332617800000000  0.2271911700000000  0.3747778800000000   0.8939293900000000  0.6667382200000000  0.3747778800000000   0.2271911700000000  0.8939293900000000  0.6252221200000000   0.6667382200000000  0.7728088300000000  0.6252221200000000   0.7689679400000000  0.6752366500000000  0.7893068900000000   0.3247633500000000  0.0937312800000000  0.7893068900000000   0.9062687200000000  0.2310320600000000  0.7893068900000000   0.5643654000000000  0.9914300200000000  0.8773597700000000   0.0085699800000000  0.5729353800000000  0.8773597700000000   0.4270646200000000  0.4356346000000000  0.8773597700000000   0.7727372700000000  0.6665951200000000  0.9585554500000000   0.4394755000000000  0.4394039400000000  0.7081112100000000   0.9999284500000000  0.5605245000000000  0.7081112100000000   0.5605960600000000  0.0000715500000000  0.7081112100000000   0.8938578300000000  0.2272627300000000  0.9585554500000000   0.3334048800000000  0.1061421700000000  0.9585554500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.0913984700000000   0.3333333300000000  0.6666666700000000  0.2419348600000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.4247318100000000   0.0000000000000000  0.0000000000000000  0.5752681900000001   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.7580651400000000   0.6666666700000000  0.3333333300000000  0.9086015300000000   0.0000000000000000  0.0000000000000000  0.1340527600000000   0.6666666700000000  0.3333333300000000  0.1992805700000000   0.0000000000000000  0.0000000000000000  0.2874026300000000   0.6666666700000000  0.3333333300000000  0.0459307100000000   0.6666666700000000  0.3333333300000000  0.4673861000000000   0.3333333300000000  0.6666666700000000  0.5326139000000000   0.6666666700000000  0.3333333300000000  0.6207359600000000   0.3333333300000000  0.6666666700000000  0.3792640400000000   0.3333333300000000  0.6666666700000000  0.8007194300000000   0.0000000000000000  0.0000000000000000  0.8659472400000000   0.3333333300000000  0.6666666700000000  0.9540692900000000   0.0000000000000000  0.0000000000000000  0.7125973700000000vasp-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