# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83566637-2d3e-49b7-8b0f-22325729e973/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 BaU(SiO4)2 / Cmcm (63) / materials id 555561](https://mdr.nims.go.jp/datasets/fe443cb0-504f-4b40-87c5-c64a8f879e1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </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>  64</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 Ba U Si O   1.0     5.6646905800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4975683400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6517093000000003 Ba U Si O   4   4   8  32Direct   0.0000000000000000  0.2105676700000000  0.2500000000000000   0.5000000000000000  0.2894323300000000  0.7500000000000000   0.5000000000000000  0.7105676700000000  0.2500000000000000   0.0000000000000000  0.7894323300000000  0.7500000000000000   0.5000000000000000  0.3770452800000000  0.2500000000000000   0.0000000000000000  0.1229547200000000  0.7500000000000000   0.0000000000000000  0.8770452800000000  0.2500000000000000   0.5000000000000000  0.6229547200000001  0.7500000000000000   0.0000000000000000  0.4042873200000000  0.9598951100000001   0.5000000000000000  0.0957126800000000  0.0401048900000000   0.0000000000000000  0.4042873200000000  0.5401048899999998   0.5000000000000000  0.0957126800000000  0.4598951100000000   0.5000000000000000  0.9042873200000000  0.9598951100000001   0.0000000000000000  0.5957126800000000  0.0401048900000000   0.5000000000000000  0.9042873200000000  0.5401048899999998   0.0000000000000000  0.5957126800000000  0.4598951100000000   0.2324769000000000  0.3589201700000000  0.4618208500000000   0.0000000000000000  0.0121707000000000  0.7500000000000000   0.2675231000000000  0.1410798300000000  0.9618208499999999   0.5000000000000000  0.4878293000000000  0.2500000000000000   0.7675231000000000  0.3589201700000000  0.0381791500000000   0.2324769000000000  0.3589201700000000  0.0381791500000000   0.7324769000000000  0.1410798300000000  0.9618208499999999   0.7675231000000000  0.3589201700000000  0.4618208500000000   0.7324769000000000  0.1410798300000000  0.5381791500000002   0.5000000000000000  0.2647008800000000  0.2500000000000000   0.5000000000000000  0.1067186500000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2675231000000000  0.1410798300000000  0.5381791500000002   0.0000000000000000  0.2352991200000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3932813500000000  0.7500000000000000   0.7324769000000000  0.8589201700000000  0.4618208500000000   0.5000000000000000  0.5121707000000000  0.7500000000000000   0.7675231000000000  0.6410798300000000  0.9618208499999999   0.0000000000000000  0.9878293000000000  0.2500000000000000   0.2675231000000000  0.8589201700000000  0.0381791500000000   0.7324769000000000  0.8589201700000000  0.0381791500000000   0.2324769000000000  0.6410798300000000  0.9618208499999999   0.2675231000000000  0.8589201700000000  0.4618208500000000   0.2324769000000000  0.6410798300000000  0.5381791500000002   0.0000000000000000  0.7647008800000000  0.2500000000000000   0.0000000000000000  0.6067186500000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7675231000000000  0.6410798300000000  0.5381791500000002   0.5000000000000000  0.7352991200000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.8932813500000000  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     1     3 0.000 0.000 0.000