# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94417ac8-188b-4bc6-bcf2-dddc74b86647/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 RbTaO3 / C2/m (12) / materials id 3033](https://mdr.nims.go.jp/datasets/bb9eef21-8624-4814-8537-51825a768f2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Rb Ta   1.0     9.6132501300000008    0.0000000000000000   -0.0294017800000000     0.0000000000000000    8.5269583200000003    0.0000000000000000    -0.7004764300000000    0.0000000000000000    8.1481813499999998 O Rb Ta  24   8   8Direct   0.8769488700000000  0.0000000000000000  0.0515141900000000   0.1230511300000000  0.0000000000000000  0.9484858100000000   0.3857339700000000  0.1598562300000000  0.1015467800000000   0.6142660300000000  0.1598562300000000  0.8984532199999999   0.6142660300000000  0.8401437700000001  0.8984532199999999   0.3857339700000000  0.8401437700000001  0.1015467800000000   0.6682105300000001  0.0000000000000000  0.5906770400000000   0.3317894700000000  0.0000000000000000  0.4093229600000000   0.3809044100000000  0.6672581399999999  0.7883871300000000   0.6190955899999999  0.6672581399999999  0.2116128700000000   0.6190955899999999  0.3327418600000000  0.2116128700000000   0.3809044100000000  0.3327418600000000  0.7883871300000000   0.3769488700000000  0.5000000000000000  0.0515141900000000   0.6230511300000000  0.5000000000000000  0.9484858100000000   0.8857339700000000  0.6598562299999999  0.1015467800000000   0.1142660300000000  0.6598562299999999  0.8984532199999999   0.1142660300000000  0.3401437700000000  0.8984532199999999   0.8857339700000000  0.3401437700000000  0.1015467800000000   0.1682105300000000  0.5000000000000000  0.5906770400000000   0.8317894700000000  0.5000000000000000  0.4093229600000000   0.8809044100000000  0.1672581400000000  0.7883871300000000   0.1190955900000000  0.1672581400000000  0.2116128700000000   0.1190955900000000  0.8327418600000001  0.2116128700000000   0.8809044100000000  0.8327418600000001  0.7883871300000000   0.3394260400000000  0.0000000000000000  0.7623994000000001   0.6605739600000000  0.0000000000000000  0.2376006000000000   0.5000000000000000  0.7358177600000000  0.5000000000000000   0.5000000000000000  0.2641822400000000  0.5000000000000000   0.8394260400000000  0.5000000000000000  0.7623994000000001   0.1605739600000000  0.5000000000000000  0.2376006000000000   0.0000000000000000  0.2358177600000000  0.5000000000000000   0.0000000000000000  0.7641822400000000  0.5000000000000000   0.5000000000000000  0.6890273800000000  0.0000000000000000   0.5000000000000000  0.3109726200000000  0.0000000000000000   0.2599144100000000  0.0000000000000000  0.1951652800000000   0.7400855900000001  0.0000000000000000  0.8048347200000000   0.0000000000000000  0.1890273800000000  0.0000000000000000   0.0000000000000000  0.8109726200000000  0.0000000000000000   0.7599144100000000  0.5000000000000000  0.1951652800000000   0.2400855900000000  0.5000000000000000  0.8048347200000000vasp-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     2     2 0.000 0.000 0.000