# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d39660db-9aa2-4f34-a4f7-b9c03c1bfbf0/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 Dy2TiO5 / Pnma (62) / materials id 771165](https://mdr.nims.go.jp/datasets/e9a36c2f-f13a-4296-bacb-bf72f634b003)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 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>  60</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 Dy Ti O   1.0     7.2659967200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6296319200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.2977758700000006 Dy Ti O   8   4  20Direct   0.9107305999999999  0.7500000000000000  0.0898618700000000   0.8680217800000000  0.7500000000000000  0.7303652500000000   0.6319782199999999  0.2500000000000000  0.2303652500000000   0.5892694000000001  0.2500000000000000  0.5898618700000000   0.4107306000000000  0.7500000000000000  0.4101381300000000   0.3680217800000000  0.7500000000000000  0.7696347500000000   0.1319782200000000  0.2500000000000000  0.2696347500000000   0.0892694000000000  0.2500000000000000  0.9101381300000000   0.8715826300000000  0.7500000000000000  0.4266695000000000   0.6284173700000000  0.2500000000000000  0.9266695000000000   0.3715826300000000  0.7500000000000000  0.0733305000000000   0.1284173700000000  0.2500000000000000  0.5733305000000000   0.9079340800000000  0.2500000000000000  0.1778669000000000   0.9200195400000000  0.2500000000000000  0.4515494100000000   0.8945980800000000  0.2500000000000000  0.6472792400000000   0.8460515399999999  0.2500000000000000  0.0018851700000000   0.7144158100000000  0.7500000000000000  0.3302036300000000   0.7855841900000000  0.2500000000000000  0.8302036300000000   0.6539484600000001  0.7500000000000000  0.5018851700000000   0.6054019200000000  0.7500000000000000  0.1472792400000000   0.5799804600000000  0.7500000000000000  0.9515494100000000   0.5920659200000000  0.7500000000000000  0.6778668999999999   0.4079340800000000  0.2500000000000000  0.3221331000000000   0.4200195400000000  0.2500000000000000  0.0484505900000000   0.3945980800000000  0.2500000000000000  0.8527207600000000   0.3460515400000000  0.2500000000000000  0.4981148300000000   0.2144158100000000  0.7500000000000000  0.1697963700000000   0.2855841900000000  0.2500000000000000  0.6697963700000000   0.1539484600000000  0.7500000000000000  0.9981148300000000   0.1054019200000000  0.7500000000000000  0.3527207600000000   0.0799804600000000  0.7500000000000000  0.5484505900000001   0.0920659200000000  0.7500000000000000  0.8221331000000001vasp-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     3     6     1 0.000 0.000 0.000