# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/798559db-f4ab-4b9a-990c-ac8a9a7c20d8/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 Ca2Th(Si2O5)4 / I422 (97) / materials id 555528](https://mdr.nims.go.jp/datasets/4629d40a-61d9-47c6-a8ce-c90c3010efaa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   2</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  40</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 Ca Th Si O   1.0     7.4785452299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4785452299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0504033300000000 Ca Th Si O   4   2  16  40Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2513329700000000  0.6682492300000000  0.1467469100000000   0.7486670300000000  0.3317507700000000  0.1467469100000000   0.3317507700000000  0.2513329700000000  0.1467469100000000   0.7513329700000000  0.8317507700000000  0.3532530900000000   0.8317507700000000  0.2486670300000000  0.3532530900000000   0.1682492300000000  0.7513329700000000  0.3532530900000000   0.2486670300000000  0.1682492300000000  0.3532530900000000   0.6682492300000000  0.7486670300000000  0.1467469100000000   0.7513329700000000  0.1682492300000000  0.6467469100000001   0.2486670300000000  0.8317507700000000  0.6467469100000001   0.8317507700000000  0.7513329700000000  0.6467469100000001   0.2513329700000000  0.3317507700000000  0.8532530899999999   0.3317507700000000  0.7486670300000000  0.8532530899999999   0.6682492300000000  0.2513329700000000  0.8532530899999999   0.7486670300000000  0.6682492300000000  0.8532530899999999   0.1682492300000000  0.2486670300000000  0.6467469100000001   0.2438084200000000  0.6033724400000000  0.4199746600000000   0.2042086400000000  0.7042086400000001  0.2500000000000000   0.7438084200000000  0.8966275600000000  0.0800253400000000   0.3966275600000000  0.2438084200000000  0.4199746600000000   0.2522932500000000  0.4514117400000000  0.1254238700000000   0.8966275600000000  0.2561915800000000  0.0800253400000000   0.9514117400000000  0.7522932500000000  0.3745761300000000   0.2477067500000000  0.9514117400000000  0.3745761300000000   0.7561915800000000  0.3966275600000000  0.4199746600000000   0.1033724400000000  0.7438084200000000  0.0800253400000000   0.7522932500000000  0.0485882600000000  0.3745761300000000   0.7957913599999999  0.2957913600000000  0.2500000000000000   0.2561915800000000  0.1033724400000000  0.0800253400000000   0.2957913600000000  0.2042086400000000  0.2500000000000000   0.6033724400000000  0.7561915800000000  0.4199746600000000   0.7042086400000001  0.7957913599999999  0.2500000000000000   0.7477067500000000  0.5485882600000000  0.1254238700000000   0.0485882600000000  0.2477067500000000  0.3745761300000000   0.4514117400000000  0.7477067500000000  0.1254238700000000   0.5485882600000000  0.2522932500000000  0.1254238700000000   0.7438084200000000  0.1033724400000000  0.9199746600000001   0.7042086400000001  0.2042086400000000  0.7500000000000000   0.2438084200000000  0.3966275600000000  0.5800253399999999   0.8966275600000000  0.7438084200000000  0.9199746600000001   0.7522932500000000  0.9514117400000000  0.6254238700000000   0.3966275600000000  0.7561915800000000  0.5800253399999999   0.4514117400000000  0.2522932500000000  0.8745761300000000   0.7477067500000000  0.4514117400000000  0.8745761300000000   0.2561915800000000  0.8966275600000000  0.9199746600000001   0.6033724400000000  0.2438084200000000  0.5800253399999999   0.2522932500000000  0.5485882600000000  0.8745761300000000   0.2957913600000000  0.7957913599999999  0.7500000000000000   0.7561915800000000  0.6033724400000000  0.5800253399999999   0.7957913599999999  0.7042086400000001  0.7500000000000000   0.1033724400000000  0.2561915800000000  0.9199746600000001   0.2042086400000000  0.2957913600000000  0.7500000000000000   0.2477067500000000  0.0485882600000000  0.6254238700000000   0.5485882600000000  0.7477067500000000  0.8745761300000000   0.9514117400000000  0.2477067500000000  0.6254238700000000   0.0485882600000000  0.7522932500000000  0.6254238700000000vasp-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     3     1 0.000 0.000 0.000