# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6aa581d1-bf4d-43b8-a0e2-3e460bcc913a/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 K3NaTh2O6 / C2/c (15) / materials id 17850](https://mdr.nims.go.jp/datasets/6d70bfc7-3c84-4c25-81fa-bb7bc2b97abc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Na K Th   1.0     6.2822387099999997    0.0000000000000000    0.0021143700000000     0.0000000000000000   10.8864530899999998    0.0000000000000000    -2.0966638600000000    0.0000000000000000   12.4502834700000005 O Na K Th  24   4  12   8Direct   0.6520371600000000  0.2318651000000000  0.1530631400000000   0.3479628400000000  0.2318651000000000  0.3469368600000000   0.8479628400000000  0.2681349000000000  0.8469368600000000   0.1520371600000000  0.2681349000000000  0.6530631400000000   0.0978688800000000  0.4163794200000000  0.1526195000000000   0.9021311200000000  0.4163794200000000  0.3473805000000000   0.6512397000000000  0.4000383400000000  0.6534802100000000   0.5978688800000000  0.0836205800000000  0.6526195000000000   0.1512397000000000  0.0999616600000000  0.1534802100000000   0.8487603000000000  0.0999616600000000  0.3465197900000000   0.3487603000000000  0.4000383400000000  0.8465197900000000   0.4021311200000000  0.0836205800000000  0.8473805000000000   0.1520371600000000  0.7318651000000000  0.1530631400000000   0.8479628400000000  0.7318651000000000  0.3469368600000000   0.3479628400000000  0.7681349000000000  0.8469368600000000   0.6520371600000000  0.7681349000000000  0.6530631400000000   0.5978688800000000  0.9163794199999999  0.1526195000000000   0.4021311200000000  0.9163794199999999  0.3473805000000000   0.1512397000000000  0.9000383400000000  0.6534802100000000   0.0978688800000000  0.5836205800000001  0.6526195000000000   0.6512397000000000  0.5999616600000000  0.1534802100000000   0.3487603000000000  0.5999616600000000  0.3465197900000000   0.8487603000000000  0.9000383400000000  0.8465197900000000   0.9021311200000000  0.5836205800000001  0.8473805000000000   0.0000000000000000  0.0839507100000000  0.7500000000000000   0.5000000000000000  0.4160492900000000  0.2500000000000000   0.5000000000000000  0.5839507100000000  0.7500000000000000   0.0000000000000000  0.9160492900000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7662460500000000  0.0779871000000000  0.0001432400000000   0.2337539500000000  0.0779871000000000  0.4998567600000000   0.2662460500000000  0.4220129000000000  0.5001432400000000   0.7337539500000000  0.4220129000000000  0.9998567600000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2662460500000000  0.5779871000000000  0.0001432400000000   0.7337539500000000  0.5779871000000000  0.4998567600000000   0.7662460500000000  0.9220129000000000  0.5001432400000000   0.2337539500000000  0.9220129000000000  0.9998567600000000   0.0000000000000000  0.2501872000000000  0.2500000000000000   0.5000000000000000  0.2498128000000000  0.7500000000000000   0.5000000000000000  0.0829632600000000  0.2500000000000000   0.0000000000000000  0.4170367400000000  0.7500000000000000   0.5000000000000000  0.7501872000000001  0.2500000000000000   0.0000000000000000  0.7498127999999999  0.7500000000000000   0.0000000000000000  0.5829632600000000  0.2500000000000000   0.5000000000000000  0.9170367400000000  0.7500000000000000vasp-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