# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f03f7f22-2e35-4aef-9b37-76eacbfc9a40/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 Y2Th8O19 / C2 (5) / materials id 675118](https://mdr.nims.go.jp/datasets/d192aef8-e1b7-44f5-9623-dcd6419aac8f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  32</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  76</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 Y Th O   1.0     5.5351835899999999    0.0000000000000000    0.0026496600000000     0.0000000000000000    5.5351843599999997    0.0000000000000000    -0.0150059900000000    0.0000000000000000   27.5048893099999994 Y Th O   4  16  38Direct   0.7497720600000000  0.2486845400000000  0.5530492100000000   0.2502279400000000  0.2486845400000000  0.4469507900000000   0.2497720600000000  0.7486845400000000  0.5530492100000000   0.7502279400000000  0.7486845400000000  0.4469507900000000   0.2501821300000000  0.7487239800000001  0.3552157900000000   0.2501725200000000  0.2487332100000000  0.2535627000000000   0.7501313600000000  0.2487233800000000  0.1521250200000000   0.2500459500000000  0.2487032100000000  0.0507066200000000   0.2499540500000000  0.7487032100000000  0.9492933800000000   0.2498686400000000  0.2487233800000000  0.8478749800000001   0.2498274800000000  0.7487332099999999  0.7464373000000000   0.2498178700000000  0.2487239800000000  0.6447842100000001   0.7501821300000000  0.2487239800000000  0.3552157900000000   0.7501725200000000  0.7487332099999999  0.2535627000000000   0.2501313600000000  0.7487233799999999  0.1521250200000000   0.7500459500000000  0.7487032100000000  0.0507066200000000   0.7499540499999999  0.2487032100000000  0.9492933800000000   0.7498686400000000  0.7487233799999999  0.8478749800000001   0.7498274800000000  0.2487332100000000  0.7464373000000000   0.7498178700000000  0.7487239800000001  0.6447842100000001   0.5001856000000000  0.4987327400000000  0.3068675300000000   0.5001589000000000  0.9987311100000000  0.2018560700000000   0.5000932100000000  0.4987061100000000  0.1017664800000000   0.5000000000000000  0.9986901000000000  0.0000000000000000   0.9999067900000000  0.9987061100000000  0.8982335200000000   0.4998411000000000  0.9987311100000000  0.7981439299999999   0.4998144000000000  0.4987327400000000  0.6931324700000000   0.9998434000000000  0.4987519400000000  0.5996362800000000   0.9998100500000000  0.4987333200000000  0.6980896999999999   0.4998263400000000  0.4987326800000000  0.5874596599999999   0.5000000000000000  0.9989854800000000  0.5000000000000000   0.0001566000000000  0.4987519400000000  0.4003637200000000   0.5001736600000000  0.4987326800000000  0.4125403400000000   0.5001899500000000  0.9987333200000000  0.3019103000000000   0.5001617400000000  0.4987310400000000  0.2038417000000000   0.5000972900000000  0.9987189500000000  0.1010656500000000   0.5000000000000000  0.4987014300000000  0.0000000000000000   0.4999027100000000  0.9987189500000000  0.8989343500000000   0.9998382600000000  0.9987310400000000  0.7961583000000000   0.0001856000000000  0.9987327400000000  0.3068675300000000   0.0001589000000000  0.4987311100000000  0.2018560700000000   0.0000932100000000  0.9987061100000000  0.1017664800000000   0.0000000000000000  0.4986901000000000  0.0000000000000000   0.4999067900000000  0.4987061100000000  0.8982335200000000   0.9998411000000000  0.4987311100000000  0.7981439299999999   0.9998144000000000  0.9987327400000000  0.6931324700000000   0.4998434000000000  0.9987519400000000  0.5996362800000000   0.4998100500000000  0.9987333200000000  0.6980896999999999   0.9998263400000000  0.9987326800000000  0.5874596599999999   0.0000000000000000  0.4989854800000000  0.5000000000000000   0.5001566000000000  0.9987519400000000  0.4003637200000000   0.0001736600000000  0.9987326800000000  0.4125403400000000   0.0001899500000000  0.4987333200000000  0.3019103000000000   0.0001617400000000  0.9987310400000000  0.2038417000000000   0.0000972900000000  0.4987189500000000  0.1010656500000000   0.0000000000000000  0.9987014300000000  0.0000000000000000   0.9999027100000000  0.4987189500000000  0.8989343500000000   0.4998382600000000  0.4987310400000000  0.7961583000000000vasp-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     4     4     1 0.000 0.000 0.000