# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1a5ed54-23d4-438e-acb4-96479f60fe88/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 NbAlO4 / C2/m (12) / materials id 753472](https://mdr.nims.go.jp/datasets/1c5162dc-add1-4a73-a9a2-75f10302f467)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  96</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/POSCAR-unitcell Nb Al O   1.0    12.1354009299999994    0.0000000000000000    0.0371061600000000     0.0000000000000000    3.7773634600000001    0.0000000000000000    -3.7766307800000001    0.0000000000000000   12.4939923600000000 Nb Al O   8   8  32Direct   0.6987506400000000  0.5000000000000000  0.6351757900000000   0.3917829800000000  0.5000000000000000  0.1346737700000000   0.8012493600000000  0.0000000000000000  0.3648242100000000   0.1082170200000000  0.0000000000000000  0.8653262300000000   0.1987506400000000  0.0000000000000000  0.6351757900000000   0.8917829800000000  0.0000000000000000  0.1346737700000000   0.3012493600000000  0.5000000000000000  0.3648242100000000   0.6082170200000000  0.5000000000000000  0.8653262300000000   0.9058916900000000  0.0000000000000000  0.6566442100000001   0.6945453800000000  0.5000000000000000  0.1547285900000000   0.5941083100000000  0.5000000000000000  0.3433557900000000   0.3054546200000000  0.5000000000000000  0.8452714100000001   0.4058916900000000  0.5000000000000000  0.6566442100000001   0.1945453800000000  0.0000000000000000  0.1547285900000000   0.0941083100000000  0.0000000000000000  0.3433557900000000   0.8054546200000000  0.0000000000000000  0.8452714100000001   0.8619988400000000  0.0000000000000000  0.5085084300000000   0.7560399500000000  0.5000000000000000  0.3211134500000000   0.8705775099999999  0.5000000000000000  0.6528788000000000   0.6294224900000001  0.0000000000000000  0.3471212000000000   0.7439600500000000  0.0000000000000000  0.6788865500000000   0.4431310700000000  0.5000000000000000  0.8117688800000000   0.5568689300000000  0.5000000000000000  0.1882311200000000   0.6380011600000000  0.5000000000000000  0.4914915700000000   0.3669259400000000  0.5000000000000000  0.9904194200000001   0.4376950700000000  0.5000000000000000  0.3168736500000000   0.5623049300000000  0.5000000000000000  0.6831263500000000   0.2696483700000000  0.0000000000000000  0.8281172999999999   0.3500455200000000  0.0000000000000000  0.1470846200000000   0.1499544800000000  0.5000000000000000  0.8529153800000000   0.2303516300000000  0.5000000000000000  0.1718827000000000   0.1330740600000000  0.0000000000000000  0.0095805800000000   0.3619988400000000  0.5000000000000000  0.5085084300000000   0.2560399500000000  0.0000000000000000  0.3211134500000000   0.3705775100000000  0.0000000000000000  0.6528788000000000   0.1294224900000000  0.5000000000000000  0.3471212000000000   0.2439600500000000  0.5000000000000000  0.6788865500000000   0.9431310700000000  0.0000000000000000  0.8117688800000000   0.0568689300000000  0.0000000000000000  0.1882311200000000   0.1380011600000000  0.0000000000000000  0.4914915700000000   0.8669259400000000  0.0000000000000000  0.9904194200000001   0.9376950700000000  0.0000000000000000  0.3168736500000000   0.0623049300000000  0.0000000000000000  0.6831263500000000   0.7696483700000000  0.5000000000000000  0.8281172999999999   0.8500455200000000  0.5000000000000000  0.1470846200000000   0.6499544800000000  0.0000000000000000  0.8529153800000000   0.7303516299999999  0.0000000000000000  0.1718827000000000   0.6330740600000000  0.5000000000000000  0.0095805800000000vasp-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     5     2 0.000 0.000 0.000