# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffa23ce9-6e42-4e47-9a39-2dde0578a0d0/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 Th2Ta2O9 / C222_1 (20) / materials id 29368](https://mdr.nims.go.jp/datasets/2a9db7b2-220b-4c99-99d8-9930594d7acc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 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 Ta Th   1.0    11.6054820200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.4355382399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3937399099999999 O Ta Th  72  16  16Direct   0.1744880500000000  0.0000000000000000  0.0000000000000000   0.8255119500000000  0.0000000000000000  0.5000000000000000   0.8182163500000000  0.0000000000000000  0.0000000000000000   0.1817836500000000  0.0000000000000000  0.5000000000000000   0.4302600800000000  0.0000000000000000  0.0000000000000000   0.5697399200000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5323177900000000  0.2500000000000000   0.5000000000000000  0.4676822100000000  0.7500000000000000   0.3927235200000000  0.1031326800000000  0.2969554500000000   0.6072764800000000  0.8968673200000000  0.7969554500000000   0.3927235200000000  0.8968673200000000  0.7030445500000000   0.6072764800000000  0.1031326800000000  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0.2715391800000000  0.8737844100000001  0.5026608299999999   0.7284608200000000  0.8737844100000001  0.9973391700000001   0.2715391800000000  0.1262155900000000  0.4973391700000000   0.4939102100000000  0.5000000000000000  0.0000000000000000   0.5060897900000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5067816100000000  0.2500000000000000   0.0000000000000000  0.4932183900000000  0.7500000000000000   0.2284608200000000  0.6262155899999999  0.0026608300000000   0.7715391800000000  0.3737844100000000  0.5026608299999999   0.2284608200000000  0.3737844100000000  0.9973391700000001   0.7715391800000000  0.6262155899999999  0.4973391700000000   0.5000000000000000  0.7047152900000000  0.2500000000000000   0.5000000000000000  0.2952847100000000  0.7500000000000000   0.5000000000000000  0.2569542600000000  0.2500000000000000   0.5000000000000000  0.7430457400000000  0.7500000000000000   0.2617303000000000  0.1289375500000000  0.9846378400000000   0.7382697000000000  0.8710624499999999  0.4846378400000000   0.2617303000000000  0.8710624499999999  0.0153621600000000   0.7382697000000000  0.1289375500000000  0.5153621600000000   0.0000000000000000  0.2047152900000000  0.2500000000000000   0.0000000000000000  0.7952847100000000  0.7500000000000000   0.0000000000000000  0.7569542600000000  0.2500000000000000   0.0000000000000000  0.2430457400000000  0.7500000000000000   0.7617303000000000  0.6289375500000001  0.9846378400000000   0.2382697000000000  0.3710624500000000  0.4846378400000000   0.7617303000000000  0.3710624500000000  0.0153621600000000   0.2382697000000000  0.6289375500000001  0.5153621600000000vasp-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     1     3 0.000 0.000 0.000