# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71cace30-e387-4985-bcae-a79978c15a10/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 Nd2Ti2O7 / P2_1 (4) / materials id 12193](https://mdr.nims.go.jp/datasets/35e464c5-a412-40d1-9a08-0dd0841f0f20)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</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     7.6406336599999998    0.0000000000000000    0.0013101100000000     0.0000000000000000    5.4497723799999997    0.0000000000000000    -1.9315804800000000    0.0000000000000000   12.9035605400000009 O Ti Nd  28   8   8Direct   0.4557545700000000  0.9805260600000000  0.4808361900000000   0.5442454299999999  0.4805260600000000  0.5191638100000000   0.0339681400000000  0.9816063700000000  0.4792108600000000   0.9660318600000000  0.4816063700000000  0.5207891400000000   0.2772771800000000  0.6878215400000001  0.6093758100000000   0.7227228200000000  0.1878215400000000  0.3906241900000000   0.7727023399999999  0.8336017300000000  0.5914482800000000   0.2272976600000000  0.3336017300000000  0.4085517200000000   0.0675279900000000  0.0648523500000000  0.6809752300000000   0.9324720100000000  0.5648523500000000  0.3190247700000000   0.5219598600000002  0.0611368300000000  0.6823796300000000   0.4780401400000000  0.5611368299999999  0.3176203700000000   0.9950485300000000  0.5501715500000000  0.7311165800000000   0.0049514700000000  0.0501715500000000  0.2688834200000000   0.6190392800000000  0.5462491400000000  0.7282336400000000   0.3809607200000000  0.0462491400000000  0.2717663600000000   0.3256334900000000  0.3141805000000000  0.8043839500000000   0.6743665100000000  0.8141805000000000  0.1956160500000000   0.8271806600000000  0.1496451500000000  0.8062117400000000   0.1728193400000000  0.6496451500000000  0.1937882600000000   0.1271279600000000  0.9254132500000000  0.8881263800000000   0.3690869800000000  0.9375236400000000  0.0706303900000000   0.8728720400000000  0.4254132500000000  0.1118736200000000   0.4220472500000000  0.4499910700000000  0.0936499400000000   0.0904413700000000  0.4203148600000000  0.9424724300000000   0.9095586300000000  0.9203148600000000  0.0575275700000000   0.6309130199999999  0.4375236400000000  0.9293696100000000   0.5779527500000000  0.9499910700000000  0.9063500600000000   0.0280871800000000  0.7442130499999999  0.6215767500000000   0.9719128200000000  0.2442130500000000  0.3784232500000000   0.5311947100000001  0.7424124300000000  0.6189793699999999   0.4688052900000000  0.2424124300000000  0.3810206300000000   0.0851105500000000  0.2122789600000000  0.8257879000000000   0.9148894500000000  0.7122789600000000  0.1742121000000000   0.5725188299999999  0.2204391100000000  0.8200117099999999   0.4274811700000000  0.7204391100000000  0.1799882900000000   0.2704377400000000  0.2453709100000000  0.5889921200000000   0.7295622600000000  0.7453709100000000  0.4110078800000000   0.7818341500000000  0.2582683200000000  0.6221478899999999   0.2181658500000000  0.7582683200000000  0.3778521100000000   0.3550544600000000  0.6496479300000000  0.9294019400000000   0.6449455399999999  0.1496479300000000  0.0705980600000000   0.8509161600000000  0.7213352600000000  0.8824107100000000   0.1490838400000000  0.2213352600000000  0.1175892900000000vasp-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     4     2 0.000 0.000 0.000