# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e3c185d-ffbf-4224-bf71-2ca2049c365b/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 Ba3Sb4O / P2_1/c (14) / materials id 555414](https://mdr.nims.go.jp/datasets/9f2a34f7-52dc-4856-953c-ce2209ee000d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</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 Ba Sb O   1.0     6.9228136300000003    0.0000000000000000    0.0500027100000000     0.0000000000000000   13.0763574499999997    0.0000000000000000    -4.7682200200000002    0.0000000000000000   11.6619788199999999 Ba Sb O  12  16   4Direct   0.2014728700000000  0.7570052800000000  0.5245584900000000   0.7952799600000000  0.5567160600000001  0.5517931500000000   0.7985271300000000  0.2429947200000000  0.4754415100000000   0.6069732100000000  0.0454656400000000  0.7123997900000000   0.7952799600000000  0.9432839400000000  0.0517931500000000   0.2014728700000000  0.7429947200000000  0.0245584900000000   0.2047200400000000  0.0567160600000000  0.9482068500000000   0.3930267900000000  0.9545343600000000  0.2876002100000000   0.6069732100000000  0.4545343600000000  0.2123997900000000   0.7985271300000000  0.2570052800000000  0.9754415100000000   0.3930267900000000  0.5454656400000000  0.7876002100000000   0.2047200400000000  0.4432839400000000  0.4482068500000000   0.9356365799999999  0.0211849800000000  0.3638178800000000   0.0643634200000000  0.5211849800000000  0.1361821200000000   0.2751236900000000  0.3345214000000000  0.9438379500000000   0.3520080000000000  0.6587073000000000  0.3122401600000000   0.0643634200000000  0.9788150200000000  0.6361821200000000   0.7248763100000000  0.8345214000000000  0.5561620500000000   0.6479920000000000  0.3412927000000000  0.6877598400000000   0.2834838300000000  0.2333585700000000  0.2295726600000000   0.6479920000000000  0.1587073000000000  0.1877598400000000   0.7248763100000000  0.6654785999999999  0.0561620500000000   0.2834838300000000  0.2666414300000000  0.7295726600000000   0.2751236900000000  0.1654786000000000  0.4438379500000000   0.9356365799999999  0.4788150200000000  0.8638178800000000   0.7165161700000000  0.7333585700000000  0.2704273400000000   0.7165161700000000  0.7666414300000000  0.7704273400000000   0.3520080000000000  0.8412927000000000  0.8122401600000000   0.8281315800000000  0.0795022400000000  0.9153869900000000   0.1718684200000000  0.9204977599999999  0.0846130100000000   0.1718684200000000  0.5795022400000001  0.5846130100000000   0.8281315800000000  0.4204977600000000  0.4153869900000000vasp-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     2 0.000 0.000 0.000