# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/01ae9332-760a-48ad-bdd9-4a720711c53a/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 K2(ReSe2)3 / C2/c (15) / materials id 541060](https://mdr.nims.go.jp/datasets/0d0ba2ae-2df0-4c4d-9ea8-c642a4a1490f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</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 = 294.080800     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 Re K Se   1.0    17.1957628699999994    0.0000000000000000    0.0285471000000000     0.0000000000000000   10.0338127700000008    0.0000000000000000    -0.3146050000000000    0.0000000000000000   12.2719995100000006 Re K Se  24  16  48Direct   0.8409854500000000  0.1543756000000000  0.0264678500000000   0.1590145500000000  0.1543756000000000  0.4735321500000000   0.1590145500000000  0.8456243999999999  0.9735321500000000   0.8409854500000000  0.8456243999999999  0.5264678500000000   0.7077234299999999  0.1787556200000000  0.1268182600000000   0.2922765700000000  0.1787556200000000  0.3731817400000000   0.2922765700000000  0.8212443800000000  0.8731817400000000   0.7077234299999999  0.8212443800000000  0.6268182600000001   0.2908950000000000  0.8928381600000000  0.0816805300000000   0.7091050000000000  0.8928381600000000  0.4183194700000000   0.7091050000000000  0.1071618400000000  0.9183194700000000   0.2908950000000000  0.1071618400000000  0.5816805300000000   0.3409854500000000  0.6543756000000001  0.0264678500000000   0.6590145500000000  0.6543756000000001  0.4735321500000000   0.6590145500000000  0.3456244000000000  0.9735321500000000   0.3409854500000000  0.3456244000000000  0.5264678500000000   0.2077234300000000  0.6787556200000000  0.1268182600000000   0.7922765700000001  0.6787556200000000  0.3731817400000000   0.7922765700000001  0.3212443800000000  0.8731817400000000   0.2077234300000000  0.3212443800000000  0.6268182600000001   0.7908950000000000  0.3928381600000000  0.0816805300000000   0.2091050000000000  0.3928381600000000  0.4183194700000000   0.2091050000000000  0.6071618400000001  0.9183194700000000   0.7908950000000000  0.6071618400000001  0.5816805300000000   0.5000000000000000  0.8928594300000000  0.2500000000000000   0.5000000000000000  0.1071405700000000  0.7500000000000000   0.5000000000000000  0.2811210300000000  0.2500000000000000   0.5000000000000000  0.7188789700000000  0.7500000000000000   0.6133816500000000  0.2620763000000000  0.5170908500000000   0.3866183500000000  0.2620763000000000  0.9829091500000000   0.3866183500000000  0.7379237000000001  0.4829091500000000   0.6133816500000000  0.7379237000000001  0.0170908500000000   0.0000000000000000  0.3928594300000000  0.2500000000000000   0.0000000000000000  0.6071405700000000  0.7500000000000000   0.0000000000000000  0.7811210300000000  0.2500000000000000   0.0000000000000000  0.2188789700000000  0.7500000000000000   0.1133816500000000  0.7620763000000000  0.5170908500000000   0.8866183500000000  0.7620763000000000  0.9829091500000000   0.8866183500000000  0.2379237000000000  0.4829091500000000   0.1133816500000000  0.2379237000000000  0.0170908500000000   0.8378076000000000  0.0872915800000000  0.8289042500000000   0.1621924000000000  0.0872915800000000  0.6710957500000000   0.1621924000000000  0.9127084200000000  0.1710957500000000   0.8378076000000000  0.9127084200000000  0.3289042500000000   0.2434151500000000  0.9547714300000000  0.4287015500000000   0.7565848500000000  0.9547714300000000  0.0712984500000000   0.7565848500000000  0.0452285700000000  0.5712984500000000   0.2434151500000000  0.0452285700000000  0.9287015500000000   0.6649950800000000  0.2758432200000000  0.7766414400000000   0.3350049200000000  0.2758432200000000  0.7233585600000000   0.3350049200000000  0.7241567799999999  0.2233585600000000   0.6649950800000000  0.7241567799999999  0.2766414400000000   0.5823179000000001  0.1353331800000000  0.0189416900000000   0.4176821000000000  0.1353331800000000  0.4810583100000000   0.4176821000000000  0.8646668200000001  0.9810583100000000   0.5823179000000001  0.8646668200000001  0.5189416900000000   0.4682280000000000  0.4648073200000000  0.5830284900000000   0.5317720000000000  0.4648073200000000  0.9169715100000000   0.5317720000000000  0.5351926800000000  0.4169715100000000   0.4682280000000000  0.5351926800000000  0.0830284900000000   0.6467776199999999  0.0872280800000000  0.3046961500000000   0.3532223800000000  0.0872280800000000  0.1953038500000000   0.3532223800000000  0.9127719200000000  0.6953038499999999   0.6467776199999999  0.9127719200000000  0.8046961500000001   0.3378076000000000  0.5872915800000000  0.8289042500000000   0.6621924000000000  0.5872915800000000  0.6710957500000000   0.6621924000000000  0.4127084200000000  0.1710957500000000   0.3378076000000000  0.4127084200000000  0.3289042500000000   0.7434151500000000  0.4547714300000000  0.4287015500000000   0.2565848500000000  0.4547714300000000  0.0712984500000000   0.2565848500000000  0.5452285700000000  0.5712984500000000   0.7434151500000000  0.5452285700000000  0.9287015500000000   0.1649950800000000  0.7758432200000001  0.7766414400000000   0.8350049200000000  0.7758432200000001  0.7233585600000000   0.8350049200000000  0.2241567800000000  0.2233585600000000   0.1649950800000000  0.2241567800000000  0.2766414400000000   0.0823179000000000  0.6353331799999999  0.0189416900000000   0.9176820999999999  0.6353331799999999  0.4810583100000000   0.9176820999999999  0.3646668200000000  0.9810583100000000   0.0823179000000000  0.3646668200000000  0.5189416900000000   0.9682280000000000  0.9648073200000000  0.5830284900000000   0.0317720000000000  0.9648073200000000  0.9169715100000000   0.0317720000000000  0.0351926800000000  0.4169715100000000   0.9682280000000000  0.0351926800000000  0.0830284900000000   0.1467776200000000  0.5872280800000000  0.3046961500000000   0.8532223800000001  0.5872280800000000  0.1953038500000000   0.8532223800000001  0.4127719200000000  0.6953038499999999   0.1467776200000000  0.4127719200000000  0.8046961500000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 294.080800     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     1     2     2 0.000 0.000 0.000