# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/181fedfb-e034-45c9-b681-b2e682d9d35d/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 Li10Si(PSe6)2 / P4_2mc (105) / materials id 706277](https://mdr.nims.go.jp/datasets/cee4ad22-c6d8-4e9b-a4ea-45bd95728bc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Si P Se   1.0     9.1215573600000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1215573600000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9829988499999995 Li Si P Se  20   2   4  24Direct   0.2361502400000000  0.2726088700000000  0.2892280200000000   0.7638497600000000  0.7273911300000000  0.2892280200000000   0.2726088700000000  0.7638497600000000  0.7892280200000000   0.7273911300000000  0.2361502400000000  0.7892280200000000   0.2361502400000000  0.7273911300000000  0.2892280200000000   0.7638497600000000  0.2726088700000000  0.2892280200000000   0.2726088700000000  0.2361502400000000  0.7892280200000000   0.7273911300000000  0.7638497600000000  0.7892280200000000   0.0000000000000000  0.0000000000000000  0.9509122300000000   0.0000000000000000  0.0000000000000000  0.4509122300000000   0.5000000000000000  0.5000000000000000  0.5447969699999999   0.5000000000000000  0.5000000000000000  0.0447969700000000   0.2591133500000000  0.7400386299999999  0.0258093600000000   0.7408866500000000  0.2599613700000000  0.0258093600000000   0.2599613700000000  0.2591133500000000  0.5258093600000000   0.7400386299999999  0.7408866500000000  0.5258093600000000   0.2599613700000000  0.7408866500000000  0.5258093600000000   0.7400386299999999  0.2591133500000000  0.5258093600000000   0.2591133500000000  0.2599613700000000  0.0258093600000000   0.7408866500000000  0.7400386299999999  0.0258093600000000   0.5000000000000000  0.5000000000000000  0.7979685700000000   0.5000000000000000  0.5000000000000000  0.2979685700000000   0.0000000000000000  0.0000000000000000  0.6947558200000000   0.0000000000000000  0.0000000000000000  0.1947558200000000   0.0000000000000000  0.5000000000000000  0.5090380299999999   0.5000000000000000  0.0000000000000000  0.0090380300000000   0.0000000000000000  0.7008401000000000  0.4106881600000000   0.0000000000000000  0.2991599000000000  0.4106881600000000   0.2991599000000000  0.0000000000000000  0.9106881600000000   0.7008401000000000  0.0000000000000000  0.9106881600000000   0.5000000000000000  0.1968148500000000  0.1070427600000000   0.5000000000000000  0.8031851500000000  0.1070427600000000   0.1968148500000000  0.5000000000000000  0.6070427600000000   0.8031851500000000  0.5000000000000000  0.6070427600000000   0.0000000000000000  0.7942229800000000  0.1023110100000000   0.0000000000000000  0.2057770200000000  0.1023110100000000   0.2057770200000000  0.0000000000000000  0.6023110100000000   0.7942229800000000  0.0000000000000000  0.6023110100000000   0.5000000000000000  0.2917249400000000  0.3987460400000000   0.5000000000000000  0.7082750600000001  0.3987460400000000   0.2917249400000000  0.5000000000000000  0.8987460400000000   0.7082750600000001  0.5000000000000000  0.8987460400000000   0.0000000000000000  0.2001624900000000  0.7901388300000000   0.0000000000000000  0.7998375100000000  0.7901388300000000   0.7998375100000000  0.0000000000000000  0.2901388300000000   0.2001624900000000  0.0000000000000000  0.2901388300000000   0.5000000000000000  0.7040219500000000  0.6958645900000000   0.5000000000000000  0.2959780500000000  0.6958645900000000   0.7040219500000000  0.5000000000000000  0.1958645900000000   0.2959780500000000  0.5000000000000000  0.1958645900000000vasp-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     2 0.000 0.000 0.000