# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/29f43320-27c5-4de7-badb-ae79f2cf2307/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 Nd2O3 / Ia-3 (206) / materials id 1045](https://mdr.nims.go.jp/datasets/50ae804a-d8f8-4afc-969b-d54ac60e2380)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 Nd   1.0    11.0521628700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0521628700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0521628700000001 O Nd  48  32Direct   0.8786053400000000  0.3903258000000000  0.3506492800000000   0.8786053400000000  0.6096741999999999  0.1493507200000000   0.6213946600000000  0.6096741999999999  0.8506492800000001   0.1096742000000000  0.6493507199999999  0.3786053400000000   0.3506492800000000  0.8786053400000000  0.3903258000000000   0.6493507199999999  0.6213946600000000  0.3903258000000000   0.3903258000000000  0.6493507199999999  0.6213946600000000   0.1493507200000000  0.8786053400000000  0.6096741999999999   0.6096741999999999  0.8506492800000001  0.6213946600000000   0.8506492800000001  0.6213946600000000  0.6096741999999999   0.8903258000000001  0.8506492800000001  0.3786053400000000   0.6213946600000000  0.3903258000000000  0.6493507199999999 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0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000vasp-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     2     2 0.000 0.000 0.000