# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d0e330e-6b98-4967-855d-521e2024597b/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 LiCa10MgSb9 / P4_2/mnm (136) / materials id 569282](https://mdr.nims.go.jp/datasets/19c757b5-fd8d-40f4-83c6-39ee4bc0e159)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  40</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  36</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 Ca Mg Sb   1.0    11.7739957200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7739957200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9459672499999989 Li Ca Mg Sb   4  40   4  36Direct   0.7813581199999999  0.2186418800000000  0.5000000000000000   0.2186418800000000  0.7813581199999999  0.5000000000000000   0.7186418800000001  0.7186418800000001  0.0000000000000000   0.2813581200000000  0.2813581200000000  0.0000000000000000   0.4853255100000000  0.8378620200000000  0.1028456700000000   0.5146744900000000  0.1621379800000000  0.8971543300000000   0.2477378500000000  0.5124906000000000  0.6896958700000000   0.0000000000000000  0.0000000000000000  0.6472020900000000   0.7522621500000000  0.4875094000000000  0.3103041300000000   0.4875094000000000  0.7522621500000000  0.6896958700000000   0.0146744900000000  0.3378620200000000  0.3971543300000000   0.1621379800000000  0.5146744900000000  0.8971543300000000   0.0124906000000000  0.2522621500000000  0.1896958700000000   0.3378620200000000  0.0146744900000000  0.6028456700000000   0.5124906000000000  0.2477378500000000  0.6896958700000000   0.7477378500000000  0.9875094000000000  0.8103041300000000   0.8378620200000000  0.4853255100000000  0.1028456700000000   0.9875094000000000  0.7477378500000000  0.8103041300000000   0.6621379800000000  0.9853255100000000  0.3971543300000000   0.3378620200000000  0.0146744900000000  0.3971543300000000   0.5000000000000000  0.5000000000000000  0.8527979100000000   0.7522621500000000  0.4875094000000000  0.6896958700000000   0.9853255100000000  0.6621379800000000  0.3971543300000000   0.0146744900000000  0.3378620200000000  0.6028456700000000   0.2477378500000000  0.5124906000000000  0.3103041300000000   0.8181870600000000  0.1818129400000000  0.0000000000000000   0.5124906000000000  0.2477378500000000  0.3103041300000000   0.8378620200000000  0.4853255100000000  0.8971543300000000   0.5000000000000000  0.5000000000000000  0.1472020900000000   0.9853255100000000  0.6621379800000000  0.6028456700000000   0.7477378500000000  0.9875094000000000  0.1896958700000000   0.4875094000000000  0.7522621500000000  0.3103041300000000   0.9875094000000000  0.7477378500000000  0.1896958700000000   0.6818129399999999  0.6818129399999999  0.5000000000000000   0.2522621500000000  0.0124906000000000  0.1896958700000000   0.6621379800000000  0.9853255100000000  0.6028456700000000   0.0124906000000000  0.2522621500000000  0.8103041300000000   0.3181870600000000  0.3181870600000000  0.5000000000000000   0.5146744900000000  0.1621379800000000  0.1028456700000000   0.0000000000000000  0.0000000000000000  0.3527979100000000   0.2522621500000000  0.0124906000000000  0.8103041300000000   0.4853255100000000  0.8378620200000000  0.8971543300000000   0.1621379800000000  0.5146744900000000  0.1028456700000000   0.1818129400000000  0.8181870600000000  0.0000000000000000   0.1029668100000000  0.1029668100000000  0.0000000000000000   0.3970331900000000  0.6029668100000001  0.5000000000000000   0.6029668100000001  0.3970331900000000  0.5000000000000000   0.8970331900000000  0.8970331900000000  0.0000000000000000   0.2230890100000000  0.2230890100000000  0.3204896200000000   0.3731818000000000  0.6268182000000000  0.0000000000000000   0.1872155200000000  0.8127844800000000  0.6718018800000001   0.6268182000000000  0.3731818000000000  0.0000000000000000   0.3127844800000000  0.3127844800000000  0.8281981200000000   0.3348787400000000  0.0306579300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8348787400000000  0.4693420700000000  0.5000000000000000   0.3127844800000000  0.3127844800000000  0.1718018800000000   0.6872155200000001  0.6872155200000001  0.1718018800000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7230890100000000  0.2769109900000000  0.8204896200000000   0.8127844800000000  0.1872155200000000  0.3281981200000000   0.1872155200000000  0.8127844800000000  0.3281981200000000   0.8731818000000000  0.8731818000000000  0.5000000000000000   0.1651212600000000  0.5306579300000001  0.5000000000000000   0.7769109900000000  0.7769109900000000  0.6795103800000000   0.8127844800000000  0.1872155200000000  0.6718018800000001   0.0000000000000000  0.0000000000000000  0.8644517899999999   0.7769109900000000  0.7769109900000000  0.3204896200000000   0.5000000000000000  0.5000000000000000  0.3644517900000000   0.9693420699999999  0.6651212600000000  0.0000000000000000   0.6872155200000001  0.6872155200000001  0.8281981200000000   0.5000000000000000  0.5000000000000000  0.6355482100000001   0.2769109900000000  0.7230890100000000  0.1795103800000000   0.0306579300000000  0.3348787400000000  0.0000000000000000   0.5306579300000001  0.1651212600000000  0.5000000000000000   0.2769109900000000  0.7230890100000000  0.8204896200000000   0.6651212600000000  0.9693420699999999  0.0000000000000000   0.4693420700000000  0.8348787400000000  0.5000000000000000   0.2230890100000000  0.2230890100000000  0.6795103800000000   0.1268182000000000  0.1268182000000000  0.5000000000000000   0.7230890100000000  0.2769109900000000  0.1795103800000000   0.0000000000000000  0.0000000000000000  0.1355482100000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-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     1 0.000 0.000 0.000