# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/187b00b5-038d-4333-a9e3-a5775304a12f/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 Nb2ZnO6 / Pbcn (60) / materials id 17177](https://mdr.nims.go.jp/datasets/df7dbd87-99a0-4d28-a7ab-b08fea6fa65b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Zn Nb   1.0    14.2619403699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7491603700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0351259199999996 O Zn Nb  24   4   8Direct   0.7442593200000001  0.8781213900000000  0.4215584000000000   0.7557406799999999  0.6218786100000000  0.9215584000000000   0.2557406800000000  0.8781213900000000  0.0784416000000000   0.2442593200000000  0.6218786100000000  0.5784416000000000   0.2557406800000000  0.1218786100000000  0.5784416000000000   0.2442593200000000  0.3781213900000000  0.0784416000000000   0.7442593200000001  0.1218786100000000  0.9215584000000000   0.7557406799999999  0.3781213900000000  0.4215584000000000   0.0788147100000000  0.8847323800000000  0.4143930600000000   0.4211852900000000  0.6152676200000000  0.9143930600000000   0.9211852900000000  0.8847323800000000  0.0856069400000000   0.5788147100000001  0.6152676200000000  0.5856069400000000   0.0952382200000000  0.3943464900000000  0.4234166300000000   0.4047617800000000  0.1056535100000000  0.9234166300000000   0.9047617800000000  0.3943464900000000  0.0765833700000000   0.5952382199999999  0.1056535100000000  0.5765833700000000   0.9047617800000000  0.6056535100000000  0.5765833700000000   0.5952382199999999  0.8943464900000000  0.0765833700000000   0.0952382200000000  0.6056535100000000  0.9234166300000000   0.4047617800000000  0.8943464900000000  0.4234166300000000   0.4211852900000000  0.3847323800000000  0.4143930600000000   0.0788147100000000  0.1152676200000000  0.9143930600000000   0.5788147100000001  0.3847323800000000  0.0856069400000000   0.9211852900000000  0.1152676200000000  0.5856069400000000   0.0000000000000000  0.1693704900000000  0.2500000000000000   0.5000000000000000  0.3306295100000000  0.7500000000000000   0.0000000000000000  0.8306295100000000  0.7500000000000000   0.5000000000000000  0.6693704899999999  0.2500000000000000   0.6597293600000000  0.1836148800000000  0.2496214100000000   0.8402706400000000  0.3163851200000000  0.7496214100000000   0.3402706400000000  0.1836148800000000  0.2503785900000000   0.1597293600000000  0.3163851200000000  0.7503785900000000   0.8402706400000000  0.6836148799999999  0.2496214100000000   0.6597293600000000  0.8163851200000000  0.7496214100000000   0.1597293600000000  0.6836148799999999  0.2503785900000000   0.3402706400000000  0.8163851200000000  0.7503785900000000vasp-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     1     3     4 0.000 0.000 0.000