# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35a09e4b-786c-4075-bbd8-9aa16b8ec33a/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 Li8PtO6 / R-3 (148) / materials id 8610](https://mdr.nims.go.jp/datasets/5b7aed6d-2ef7-4b91-9be0-183addb4512d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Pt   1.0     5.3990689500000002    0.0000000000000000    0.0000000000000000    -2.6995344700000001    4.6757308699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9093651800000000 Li O Pt  24  18   3Direct   0.3333333300000000  0.6666666700000000  0.0094014300000000   0.6853788400000000  0.7030231700000000  0.2161291300000000   0.2969768300000000  0.9823556600000000  0.2161291300000000   0.0176443400000000  0.3146211600000000  0.2161291300000000   0.9812878300000000  0.6303101600000001  0.1172042100000000   0.3696898400000000  0.3509776700000000  0.1172042100000000   0.3333333300000000  0.6666666700000000  0.3239319100000000   0.6490223300000000  0.0187121700000000  0.1172042100000000   0.0000000000000000  0.0000000000000000  0.3427347600000000   0.3520455000000000  0.0363565100000000  0.5494624600000000   0.9636434900000000  0.3156890000000000  0.5494624600000000   0.6843110000000000  0.6479545000000000  0.5494624600000000   0.6479545000000000  0.9636434900000000  0.4505375400000000   0.0363565100000000  0.6843110000000000  0.4505375400000000   0.0000000000000000  0.0000000000000000  0.6572652400000000   0.3156890000000000  0.3520455000000000  0.4505375400000000   0.6666666700000000  0.3333333300000000  0.6760680900000000   0.0187121700000000  0.3696898400000000  0.8827957900000000   0.6303101600000001  0.6490223300000000  0.8827957900000000   0.3509776700000000  0.9812878300000000  0.8827957900000000   0.3146211600000000  0.2969768300000000  0.7838708700000000   0.7030231700000000  0.0176443400000000  0.7838708700000000   0.6666666700000000  0.3333333300000000  0.9905985700000000   0.9823556600000000  0.6853788400000000  0.7838708700000000   0.6535358300000000  0.0166370400000000  0.2533051300000000   0.3035654600000000  0.9868691600000000  0.0800282000000000   0.0131308400000000  0.3166963000000000  0.0800282000000000   0.9833629600000000  0.6368987900000000  0.2533051300000000   0.3631012100000000  0.3464641700000000  0.2533051300000000   0.6833037000000000  0.6964345400000000  0.0800282000000000   0.3202024900000000  0.3499703700000000  0.5866384600000000   0.9702321300000000  0.3202024900000000  0.4133615400000000   0.6797975100000000  0.6500296300000000  0.4133615400000000   0.6500296300000000  0.9702321300000000  0.5866384600000000   0.0297678700000000  0.6797975100000000  0.5866384600000000   0.3499703700000000  0.0297678700000000  0.4133615400000000   0.9868691600000000  0.6833037000000000  0.9199718000000000   0.6368987900000000  0.6535358300000000  0.7466948700000000   0.3464641700000000  0.9833629600000000  0.7466948700000000   0.3166963000000000  0.3035654600000000  0.9199718000000000   0.6964345400000000  0.0131308400000000  0.9199718000000000   0.0166370400000000  0.3631012100000000  0.7466948700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     4     1 0.000 0.000 0.000