# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2ae130e-5ab0-4bf2-8903-e86affc6887b/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 Nd2TiO5 / Pnma (62) / materials id 17904](https://mdr.nims.go.jp/datasets/4022b982-06f6-4fc3-be15-8556ed76f9cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 Nd   1.0    10.6907565299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8138141000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4192365400000000 O Ti Nd  20   4   8Direct   0.4791331500000000  0.2500000000000000  0.3405914000000000   0.5208668500000000  0.7500000000000000  0.6594086000000000   0.9791331500000000  0.2500000000000000  0.1594086000000000   0.0208668500000000  0.7500000000000000  0.8405914000000000   0.2335255700000000  0.2500000000000000  0.2291167700000000   0.7664744300000000  0.7500000000000000  0.7708832300000000   0.7335255700000001  0.2500000000000000  0.2708832300000000   0.2664744300000000  0.7500000000000000  0.7291167700000001   0.2626909800000000  0.7500000000000000  0.3788211500000000   0.7373090200000000  0.2500000000000000  0.6211788499999999   0.7626909800000000  0.7500000000000000  0.1211788500000000   0.2373090200000000  0.2500000000000000  0.8788211500000001   0.0088639900000000  0.2500000000000000  0.6034896700000000   0.9911360100000000  0.7500000000000000  0.3965103300000000   0.5088639900000000  0.2500000000000000  0.8965103300000000   0.4911360100000000  0.7500000000000000  0.1034896700000000   0.2769826600000000  0.2500000000000000  0.5368500100000000   0.7230173400000000  0.7500000000000000  0.4631499900000000   0.7769826600000000  0.2500000000000000  0.9631499900000000   0.2230173400000000  0.7500000000000000  0.0368500100000000   0.3172622000000000  0.2500000000000000  0.3760213000000000   0.6827378000000000  0.7500000000000000  0.6239787000000000   0.8172622000000000  0.2500000000000000  0.1239787000000000   0.1827378000000000  0.7500000000000000  0.8760213000000000   0.1059829700000000  0.7500000000000000  0.2205467500000000   0.8940170300000000  0.2500000000000000  0.7794532500000000   0.6059829700000000  0.7500000000000000  0.2794532500000000   0.3940170300000000  0.2500000000000000  0.7205467500000000   0.3625311500000000  0.2500000000000000  0.0561605800000000   0.6374688500000000  0.7500000000000000  0.9438394200000000   0.8625311500000000  0.2500000000000000  0.4438394200000000   0.1374688500000000  0.7500000000000000  0.5561605800000000vasp-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     2     5     2 0.000 0.000 0.000