# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43aaea1a-f1f9-4d9c-925f-c62c098ece25/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 NdHO2 / P2_1 (4) / materials id 625359](https://mdr.nims.go.jp/datasets/26507b43-2b73-414e-8eb5-ad7801961d24)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</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 H O   1.0     4.3002338900000003    0.0000000000000000   -0.0083500100000000     0.0000000000000000    3.7955725700000000    0.0000000000000000    -1.7734680500000000    0.0000000000000000    5.9399225800000002 Nd H O   2   2   4Direct   0.6711996000000000  0.7701384900000000  0.3062472800000000   0.3288004000000000  0.2701384900000000  0.6937527200000000   0.9622738500000000  0.3885724900000000  0.0325001800000000   0.0377261500000000  0.8885724900000000  0.9674998200000000   0.7580517500000000  0.2689056100000000  0.5345410400000000   0.2419482500000000  0.7689056100000000  0.4654589600000000   0.7738910700000000  0.2517704200000000  0.0493287300000000   0.2261089300000000  0.7517704199999999  0.9506712700000000vasp-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     5     5     3 0.000 0.000 0.000