# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ca2a3d4c-18cc-4da6-84d1-cae21e232d50/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 Li5Cu(HO2)2 / Pnma (62) / materials id 769763](https://mdr.nims.go.jp/datasets/e3e4337e-3f5f-49f3-820c-3883317f464c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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>  32</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 Cu H O   1.0     5.3528908199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3486086400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5165166699999997 Li Cu H O  20   4   8  16Direct   0.0615742000000000  0.7500000000000000  0.0471579000000000   0.0900027000000000  0.2500000000000000  0.2111624300000000   0.0622940300000000  0.2500000000000000  0.7202648700000001   0.2957812200000000  0.5055636200000000  0.3457890100000000   0.2957812200000000  0.9944363800000000  0.3457890100000000   0.2042187800000000  0.0055636200000000  0.8457890100000001   0.2042187800000000  0.4944363800000000  0.8457890100000001   0.4377059700000000  0.7500000000000000  0.2202648700000000   0.4099973000000000  0.7500000000000000  0.7111624300000000   0.4384258000000000  0.2500000000000000  0.5471579000000000   0.5615742000000000  0.7500000000000000  0.4528421000000000   0.5900027000000000  0.2500000000000000  0.2888375700000000   0.5622940300000000  0.2500000000000000  0.7797351299999999   0.7957812200000001  0.5055636200000000  0.1542109900000000   0.7957812200000001  0.9944363800000000  0.1542109900000000   0.7042187799999999  0.0055636200000000  0.6542109899999999   0.7042187799999999  0.4944363800000000  0.6542109899999999   0.9377059700000000  0.7500000000000000  0.2797351300000000   0.9099973000000000  0.7500000000000000  0.7888375700000000   0.9384258000000000  0.2500000000000000  0.9528421000000000   0.0030789200000000  0.7500000000000000  0.5260017500000000   0.4969210800000000  0.2500000000000000  0.0260017500000000   0.5030789200000000  0.7500000000000000  0.9739982500000000   0.9969210800000000  0.2500000000000000  0.4739982500000000   0.2736696900000000  0.4832577700000000  0.1041816500000000   0.2736696900000000  0.0167422300000000  0.1041816500000000   0.2263303100000000  0.9832577700000000  0.6041816500000000   0.2263303100000000  0.5167422300000000  0.6041816500000000   0.7736696900000000  0.4832577700000000  0.3958183500000000   0.7736696900000000  0.0167422300000000  0.3958183500000000   0.7263303100000000  0.9832577700000000  0.8958183500000000   0.7263303100000000  0.5167422300000000  0.8958183500000000   0.1701672400000000  0.5430814300000000  0.1698953600000000   0.1701672400000000  0.9569185700000000  0.1698953600000000   0.2272413000000000  0.7500000000000000  0.4013317000000000   0.2700819300000000  0.2500000000000000  0.3733946500000000   0.2299180700000000  0.7500000000000000  0.8733946500000001   0.2727587000000000  0.2500000000000000  0.9013317000000000   0.3298327600000000  0.0430814300000000  0.6698953599999999   0.3298327600000000  0.4569185700000000  0.6698953599999999   0.6701672400000001  0.9569185700000000  0.3301046400000000   0.6701672400000001  0.5430814300000000  0.3301046400000000   0.7272413000000000  0.7500000000000000  0.0986683000000000   0.7700819300000000  0.2500000000000000  0.1266053500000000   0.7299180700000000  0.7500000000000000  0.6266053499999999   0.7727587000000000  0.2500000000000000  0.5986682999999999   0.8298327599999999  0.0430814300000000  0.8301046400000001   0.8298327599999999  0.4569185700000000  0.8301046400000001vasp-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     4     3     2 0.000 0.000 0.000