# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03eb5e73-7fdf-4518-8bd2-63cf7db8e865/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 Nd2O5 / C2/c (15) / materials id 985608](https://mdr.nims.go.jp/datasets/3f24cbf2-d39e-40d7-af2f-d7c38c967b87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  80</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Nd O   1.0    12.6779063799999996    0.0000000000000000   -0.0000615300000000     0.0000000000000000    5.5828324299999998    0.0000000000000000    -2.3707652900000000    0.0000000000000000    5.4773714900000003 Nd O   8  20Direct   0.6094626100000000  0.7109780299999999  0.0566612400000000   0.8905373900000000  0.2109780300000000  0.4433387600000000   0.8905373900000000  0.7890219700000000  0.9433387600000001   0.6094626100000000  0.2890219700000000  0.5566612399999999   0.1094626100000000  0.2109780300000000  0.0566612400000000   0.3905373900000000  0.7109780299999999  0.4433387600000000   0.3905373900000000  0.2890219700000000  0.9433387600000001   0.1094626100000000  0.7890219700000000  0.5566612399999999   0.8118722899999999  0.8065540700000000  0.2758857000000000   0.6881277100000001  0.3065540700000000  0.2241143000000000   0.6881277100000001  0.6934459300000000  0.7241143000000000   0.8118722899999999  0.1934459300000000  0.7758857000000000   0.0000000000000000  0.0557880800000000  0.2500000000000000   0.5000000000000000  0.4442119200000000  0.7500000000000000   0.9022441200000000  0.6237923900000000  0.3245199800000000   0.5977558800000000  0.1237923900000000  0.1754800200000000   0.5977558800000000  0.8762076100000000  0.6754800200000000   0.9022441200000000  0.3762076100000000  0.8245199800000000   0.3118722900000000  0.3065540700000000  0.2758857000000000   0.1881277100000000  0.8065540700000000  0.2241143000000000   0.1881277100000000  0.1934459300000000  0.7241143000000000   0.3118722900000000  0.6934459300000000  0.7758857000000000   0.5000000000000000  0.5557880800000000  0.2500000000000000   0.0000000000000000  0.9442119200000000  0.7500000000000000   0.4022441200000000  0.1237923900000000  0.3245199800000000   0.0977558800000000  0.6237923900000000  0.1754800200000000   0.0977558800000000  0.3762076100000000  0.6754800200000000   0.4022441200000000  0.8762076100000000  0.8245199800000000vasp-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     4     4 0.000 0.000 0.000