# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1f564e9-5e83-4428-87ab-0745a0b64877/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 LiIO3 / P4_2/n (86) / materials id 23384](https://mdr.nims.go.jp/datasets/b9f7d8eb-4ab7-4e8f-b89c-be19e529edd9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 O I   1.0     9.3849240700000003   -0.0000001200000000    0.0000000000000000     0.0000001200000000    9.3849240700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2378939300000003 Li O I   8  24   8Direct   0.1690285800000000  0.9945270700000000  0.1571693300000000   0.5054729300000000  0.6690285800000000  0.6571693300000000   0.4945270700000000  0.3309714200000000  0.6571693300000000   0.8309714200000000  0.0054729300000000  0.1571693300000000   0.3309714200000000  0.5054729300000000  0.3428306700000000   0.9945270700000000  0.8309714200000000  0.8428306700000000   0.0054729300000000  0.1690285800000000  0.8428306700000000   0.6690285800000000  0.4945270700000000  0.3428306700000000   0.1982452600000000  0.1080517500000000  0.4251739900000000   0.1080517500000000  0.8017547400000000  0.5748260100000000   0.6982452600000000  0.6080517500000000  0.0748260100000000   0.3017547400000000  0.3919482500000000  0.0748260100000000   0.8919482500000000  0.1982452600000000  0.5748260100000000   0.3919482500000000  0.6982452600000000  0.9251739900000000   0.8017547400000000  0.8919482500000000  0.4251739900000000   0.9214795700000000  0.6343875200000000  0.7854163600000000   0.5785204300000000  0.8656124800000000  0.7145836400000001   0.6343875200000000  0.0785204300000000  0.2145836400000000   0.3656124800000000  0.9214795700000000  0.2145836400000000   0.4214795700000000  0.1343875200000000  0.7145836400000001   0.8396870800000000  0.9710273500000000  0.8500791599999999   0.8656124800000000  0.4214795700000000  0.2854163600000000   0.1343875200000000  0.5785204300000000  0.2854163600000000   0.0785204300000000  0.3656124800000000  0.7854163600000000   0.3396870800000000  0.4710273500000000  0.6499208400000001   0.5289726500000000  0.3396870800000000  0.3500791600000000   0.4710273500000000  0.6603129200000000  0.3500791600000000   0.1603129200000000  0.0289726500000000  0.8500791599999999   0.6603129200000000  0.5289726500000000  0.6499208400000001   0.9710273500000000  0.1603129200000000  0.1499208400000000   0.0289726500000000  0.8396870800000000  0.1499208400000000   0.6080517500000000  0.3017547400000000  0.9251739900000000   0.7878335900000000  0.5034686100000000  0.8674478700000000   0.2878335900000000  0.0034686100000000  0.6325521300000000   0.4965313900000000  0.7878335900000000  0.1325521300000000   0.5034686100000000  0.2121664100000000  0.1325521300000000   0.7121664100000000  0.9965313900000000  0.6325521300000000   0.2121664100000000  0.4965313900000000  0.8674478700000000   0.0034686100000000  0.7121664100000000  0.3674478700000000   0.9965313900000000  0.2878335900000000  0.3674478700000000vasp-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     2     2     3 0.000 0.000 0.000