# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dba8e925-0b95-41d1-9a93-a7150197df1f/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 Ba3NbAs3O / Pnma (62) / materials id 18177](https://mdr.nims.go.jp/datasets/43630e59-f2da-4b1e-8dea-22c3e7bfc01f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 As Nb Ba   1.0     6.7022602300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0891836500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4830641399999998 O As Nb Ba   4  12   4  12Direct   0.1212755200000000  0.7500000000000000  0.0548498500000000   0.6212755200000000  0.7500000000000000  0.4451501500000000   0.8787244800000000  0.2500000000000000  0.9451501500000000   0.3787244800000000  0.2500000000000000  0.5548498500000000   0.2836402200000000  0.7500000000000000  0.6364757000000000   0.7836402200000000  0.7500000000000000  0.8635243000000000   0.7163597800000000  0.2500000000000000  0.3635243000000000   0.2163597800000000  0.2500000000000000  0.1364757000000000   0.7338278300000001  0.9452552800000000  0.1143684700000000   0.2338278300000000  0.9452552800000000  0.3856315300000000   0.2661721700000000  0.4452552800000000  0.8856315299999999   0.7661721700000000  0.0547447200000000  0.6143684700000001   0.2661721700000000  0.0547447200000000  0.8856315299999999   0.7661721700000000  0.4452552800000000  0.6143684700000001   0.7338278300000001  0.5547447200000000  0.1143684700000000   0.2338278300000000  0.5547447200000000  0.3856315300000000   0.6603749500000000  0.2500000000000000  0.5437978299999999   0.3396250500000000  0.7500000000000000  0.4562021700000000   0.1603749500000000  0.2500000000000000  0.9562021700000000   0.8396250500000000  0.7500000000000000  0.0437978300000000   0.2415700500000000  0.5450255700000000  0.1329312600000000   0.2584299500000000  0.0450255700000000  0.6329312600000000   0.2415700500000000  0.9549744300000000  0.1329312600000000   0.7415700500000000  0.5450255700000000  0.3670687400000000   0.7584299500000000  0.4549744300000000  0.8670687400000000   0.7415700500000000  0.9549744300000000  0.3670687400000000   0.7584299500000000  0.0450255700000000  0.8670687400000000   0.2584299500000000  0.4549744300000000  0.6329312600000000   0.2830789200000000  0.7500000000000000  0.8750658800000000   0.7830789200000000  0.7500000000000000  0.6249341200000000   0.7169210800000000  0.2500000000000000  0.1249341200000000   0.2169210800000000  0.2500000000000000  0.3750658800000000vasp-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     2     1 0.000 0.000 0.000