# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a40e63da-eaf9-43db-b674-4f129dd23734/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 K2In3AgSe6 / C2/c (15) / materials id 680403](https://mdr.nims.go.jp/datasets/1155e40c-03bc-4028-906f-83d4fd0f4d20)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 = 387.224500     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 K In Ag Se   1.0    11.6423002699999998    0.0000000000000000   -0.0065310200000000     0.0000000000000000   11.6466574999999999    0.0000000000000000    -2.9749906799999999    0.0000000000000000   21.1870845299999999 K In Ag Se  16  24   8  48Direct   0.5928176199999999  0.7994170200000000  0.5821469800000000   0.4071823800000000  0.7994170200000000  0.9178530200000000   0.1784678900000000  0.9272336999999999  0.4178589100000000   0.1784678900000000  0.0727663000000000  0.9178589100000000   0.4071823800000000  0.2005829800000000  0.4178530200000000   0.8215321100000000  0.0727663000000000  0.5821410900000000   0.5928176199999999  0.2005829800000000  0.0821469800000000   0.8215321100000000  0.9272336999999999  0.0821410900000000   0.0928176200000000  0.2994170200000000  0.5821469800000000   0.9071823800000000  0.2994170200000000  0.9178530200000000   0.6784678900000001  0.4272337000000000  0.4178589100000000   0.6784678900000001  0.5727663000000001 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0.2846586500000000  0.4349576600000000  0.8873535900000000   0.7153413500000000  0.5650423400000000  0.1126464100000000   0.0000000000000000  0.0663476600000000  0.2500000000000000   0.0000000000000000  0.4383057500000000  0.7500000000000000   0.0362986900000000  0.3136302800000000  0.3876831500000000   0.0000000000000000  0.9336523400000000  0.7500000000000000   0.9637013100000000  0.6863697200000001  0.6123168500000000   0.2846586500000000  0.5650423400000000  0.3873535900000000   0.7153413500000000  0.4349576600000000  0.6126464100000000   0.9637013100000000  0.3136302800000000  0.1123168500000000   0.0000000000000000  0.5616942500000000  0.2500000000000000   0.0362986900000000  0.6863697200000001  0.8876831500000000   0.7490461100000000  0.8147282200000000  0.2499572300000000   0.2509538900000000  0.8147282200000000  0.2500427700000000   0.7490461100000000  0.1852717800000000  0.7499572299999999   0.2509538900000000  0.1852717800000000  0.7500427700000000   0.2490461100000000  0.3147282200000000  0.2499572300000000   0.7509538900000000  0.3147282200000000  0.2500427700000000   0.2490461100000000  0.6852717800000000  0.7499572299999999   0.7509538900000000  0.6852717800000000  0.7500427700000000   0.6139795900000000  0.9506296300000000  0.1747061400000000   0.3689101100000000  0.8026762199999999  0.6751607700000000   0.6536990300000001  0.3229565000000000  0.8248508200000000   0.0933864700000000  0.9320781499999999  0.1747784500000000   0.9066135300000000  0.9320781499999999  0.3252215500000000   0.4031304300000000  0.7156781100000000  0.4600272500000000   0.5968695700000000  0.2843218900000000  0.5399727500000000   0.6310898899999999  0.8026762199999999  0.8248392300000000   0.5968695700000000  0.7156781100000000  0.0399727500000000   0.6310898899999999  0.1973237800000000  0.3248392300000000   0.6139795900000000  0.0493703700000000  0.6747061400000001   0.0933864700000000  0.0679218500000000  0.6747784500000000   0.9066135300000000  0.0679218500000000  0.8252215500000000   0.2947321400000000  0.9136142400000000  0.0398248500000000   0.3463009700000000  0.3229565000000000  0.6751491800000000   0.3689101100000000  0.1973237800000000  0.1751607700000000   0.3463009700000000  0.6770435000000000  0.1751491800000000   0.2947321400000000  0.0863857600000000  0.5398248500000000   0.7052678600000000  0.9136142400000000  0.4601751500000000   0.7052678600000000  0.0863857600000000  0.9601751500000000   0.6536990300000001  0.6770435000000000  0.3248508200000000   0.3860204100000000  0.9506296300000000  0.3252938600000000   0.4031304300000000  0.2843218900000000  0.9600272500000000   0.3860204100000000  0.0493703700000000  0.8252938599999999   0.1139795900000000  0.4506296300000000  0.1747061400000000   0.8689101100000001  0.3026762200000000  0.6751607700000000   0.1536990300000000  0.8229565000000000  0.8248508200000000   0.5933864700000000  0.4320781500000000  0.1747784500000000   0.4066135300000000  0.4320781500000000  0.3252215500000000   0.9031304300000000  0.2156781100000000  0.4600272500000000   0.0968695700000000  0.7843218900000000  0.5399727500000000   0.1310898900000000  0.3026762200000000  0.8248392300000000   0.0968695700000000  0.2156781100000000  0.0399727500000000   0.1310898900000000  0.6973237800000001  0.3248392300000000   0.1139795900000000  0.5493703700000000  0.6747061400000001   0.5933864700000000  0.5679218500000001  0.6747784500000000   0.4066135300000000  0.5679218500000001  0.8252215500000000   0.7947321400000000  0.4136142400000000  0.0398248500000000   0.8463009700000000  0.8229565000000000  0.6751491800000000   0.8689101100000001  0.6973237800000001  0.1751607700000000   0.8463009700000000  0.1770435000000000  0.1751491800000000   0.7947321400000000  0.5863857600000000  0.5398248500000000   0.2052678600000000  0.4136142400000000  0.4601751500000000   0.2052678600000000  0.5863857600000000  0.9601751500000000   0.1536990300000000  0.1770435000000000  0.3248508200000000   0.8860204100000000  0.4506296300000000  0.3252938600000000   0.9031304300000000  0.7843218900000000  0.9600272500000000   0.8860204100000000  0.5493703700000000  0.8252938599999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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