# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7409288d-46f9-4efb-aee4-4939bed9dcc4/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 LiUP(H4O5)2 / P4/n (85) / materials id 560246](https://mdr.nims.go.jp/datasets/15bf4969-2329-47f1-a8cd-df599954d18e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   2</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>   2</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  20</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 = 648.744200     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 Li U P H O   1.0     6.8319408499999996    0.0000000500000000    0.0000000000000000    -0.0000000500000000    6.8319408499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0487655199999999 Li U P H O   2   2   2  16  20Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.1030501300000000   0.0000000000000000  0.5000000000000000  0.8969498700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5790726700000000  0.3251316100000000  0.7315253200000000   0.1603321700000000  0.3561515800000000  0.3783556700000000   0.6438484200000000  0.1603321700000000  0.6216443300000001   0.9209273300000000  0.1748683900000000  0.2684746800000000   0.1438484200000000  0.6603321700000000  0.3783556700000000   0.1748683900000000  0.0790726700000000  0.7315253200000000   0.8251316100000000  0.9209273300000000  0.7315253200000000   0.6603321700000000  0.8561515800000000  0.6216443300000001   0.4209273300000000  0.6748683900000000  0.7315253200000000   0.8561515800000000  0.3396678300000000  0.3783556700000000   0.3396678300000000  0.1438484200000000  0.6216443300000001   0.3251316100000000  0.4209273300000000  0.2684746800000000   0.0790726700000000  0.8251316100000000  0.2684746800000000   0.6748683900000000  0.5790726700000000  0.2684746800000000   0.3561515800000000  0.8396678300000000  0.6216443300000001   0.8396678300000000  0.6438484200000000  0.3783556700000000   0.4407413200000000  0.3292123200000000  0.1028952500000000   0.5000000000000000  0.0000000000000000  0.9038046500000000   0.1707876800000000  0.9407413200000000  0.1028952500000000   0.5592586800000000  0.6707876800000000  0.1028952500000000   0.4491304600000000  0.7252947700000000  0.6306301100000000   0.6707876800000000  0.4407413200000000  0.8971047500000000   0.7747052300000000  0.9491304600000000  0.6306301100000000   0.0000000000000000  0.5000000000000000  0.0961953500000000   0.5508695400000000  0.2747052300000000  0.6306301100000000   0.2252947700000000  0.0508695400000000  0.6306301100000000   0.8292123200000000  0.0592586800000000  0.1028952500000000   0.0000000000000000  0.5000000000000000  0.6977179499999999   0.5000000000000000  0.0000000000000000  0.3022820500000000   0.7252947700000000  0.5508695400000000  0.3693698900000000   0.9491304600000000  0.2252947700000000  0.3693698900000000   0.2747052300000000  0.4491304600000000  0.3693698900000000   0.3292123200000000  0.5592586800000000  0.8971047500000000   0.0508695400000000  0.7747052300000000  0.3693698900000000   0.9407413200000000  0.8292123200000000  0.8971047500000000   0.0592586800000000  0.1707876800000000  0.8971047500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000