# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5652f4e-10de-4444-98f0-34799c6552af/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 NbRhO4 / I4_1md (109) / materials id 756638](https://mdr.nims.go.jp/datasets/3f7b00ad-861c-4584-ba3c-9e2c4fcef514)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  32</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 Nb Rh O   1.0     6.7297972300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7297972300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9341013800000004 Nb Rh O   4   4  16Direct   0.5000000000000000  0.0000000000000000  0.2683845000000000   0.0000000000000000  0.0000000000000000  0.5183845000000000   0.0000000000000000  0.5000000000000000  0.7683845000000000   0.5000000000000000  0.5000000000000000  0.0183845000000000   0.0000000000000000  0.5000000000000000  0.2468107600000000   0.0000000000000000  0.0000000000000000  0.9968107600000000   0.5000000000000000  0.0000000000000000  0.7468107600000000   0.5000000000000000  0.5000000000000000  0.4968107600000000   0.3053857300000000  0.5000000000000000  0.7519435800000001   0.2907200400000000  0.5000000000000000  0.2404588000000000   0.5000000000000000  0.1946142700000000  0.0019435800000000   0.5000000000000000  0.2092799600000000  0.4904588000000000   0.5000000000000000  0.7907200400000001  0.4904588000000000   0.0000000000000000  0.3053857300000000  0.5019435799999998   0.1946142700000000  0.0000000000000000  0.2519435800000000   0.2092799600000000  0.0000000000000000  0.7404588000000000   0.8053857300000000  0.0000000000000000  0.2519435800000000   0.7907200400000001  0.0000000000000000  0.7404588000000000   0.0000000000000000  0.6946142700000000  0.5019435799999998   0.0000000000000000  0.7092799599999999  0.9904588000000000   0.0000000000000000  0.2907200400000000  0.9904588000000000   0.5000000000000000  0.8053857300000000  0.0019435800000000   0.6946142700000000  0.5000000000000000  0.7519435800000001   0.7092799599999999  0.5000000000000000  0.2404588000000000vasp-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     3     3 0.000 0.000 0.000