# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b5b39eb-355c-42c2-b216-7eff855fc607/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 U2Si(H2O5)2 / Fddd (70) / materials id 23994](https://mdr.nims.go.jp/datasets/c5f6dcb9-5b6c-463b-a26f-60fc836281cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </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 H O Si U   1.0     7.8604425800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4564523600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.7821375699999997 H O Si U  32  80   8  16Direct   0.3461261600000000  0.2825244200000000  0.5703450500000000   0.8461261600000000  0.2174755800000000  0.4296549500000000   0.6538738399999999  0.2825244200000000  0.4296549500000000   0.6538738399999999  0.7174755800000000  0.5703450500000000   0.9038738400000000  0.9674755800000000  0.6796549500000000   0.4038738400000000  0.0325244200000000  0.8203450500000000   0.5961261600000001  0.9674755800000000  0.8203450500000000   0.5961261600000001  0.5325244200000000  0.6796549500000000   0.3461261600000000  0.7825244200000000  0.0703450500000000   0.8461261600000000  0.7174755800000000  0.9296549500000000   0.6538738399999999  0.7825244200000000  0.9296549500000000   0.6538738399999999  0.2174755800000000  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0.5804823000000000  0.8312634900000000   0.4500014700000000  0.3304823000000000  0.4187365100000000   0.4500014700000000  0.6695177000000000  0.5812634900000000   0.0499985300000000  0.8304823000000000  0.5812634900000000   0.2000014700000000  0.4195177000000000  0.6687365100000000   0.1458038500000000  0.8309419800000000  0.8076069800000000   0.1458038500000000  0.6690580200000000  0.6923930200000000   0.8541961499999999  0.3309419800000000  0.6923930200000000   0.3541961500000000  0.6690580200000000  0.8076069800000000   0.1041961500000000  0.4190580200000000  0.4423930200000000   0.1041961500000000  0.5809419800000000  0.5576069800000000   0.3958038500000000  0.9190580200000000  0.5576069800000000   0.8958038500000000  0.5809419800000000  0.4423930200000000   0.0000000000000000  0.0000000000000000  0.7083144400000000   0.0000000000000000  0.5000000000000000  0.7916855600000000   0.2500000000000000  0.2500000000000000  0.5416855600000000   0.2500000000000000  0.7500000000000000  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0.5000000000000000  0.5000000000000000  0.1682019900000000   0.5000000000000000  0.0000000000000000  0.3317980100000000   0.2500000000000000  0.2500000000000000  0.0817980100000000   0.2500000000000000  0.7500000000000000  0.9182019900000000   0.0000000000000000  0.0000000000000000  0.1682019900000000   0.0000000000000000  0.5000000000000000  0.3317980100000000   0.2500000000000000  0.7500000000000000  0.5817980100000000   0.2500000000000000  0.2500000000000000  0.4182019900000000   0.0000000000000000  0.5000000000000000  0.6682019900000000   0.0000000000000000  0.0000000000000000  0.8317980100000000vasp-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     2     1 0.000 0.000 0.000