# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a2da3d2-3766-4b6d-8513-66bdb78b237f/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 21705](https://mdr.nims.go.jp/datasets/ba932cbd-523a-4cd9-b103-18006a4c8b59)

## 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>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 Se Ag In   1.0    11.6476011600000007    0.0000000000000000   -0.0086875500000000     0.0000000000000000   11.6419798599999993    0.0000000000000000    -2.9906393100000002    0.0000000000000000   21.1858795800000017 K Se Ag In  16  48   8  24Direct   0.8436656499999999  0.0507403700000000  0.0821848300000000   0.1563343500000000  0.0507403700000000  0.4178151700000000   0.1563343500000000  0.9492596300000000  0.9178151700000000   0.8436656499999999  0.9492596300000000  0.5821848300000000   0.5702535799999999  0.8219595300000000  0.0821082400000000   0.4297464200000000  0.8219595300000000  0.4178917600000000   0.4297464200000000  0.1780404700000000  0.9178917600000001   0.5702535799999999  0.1780404700000000  0.5821082399999999   0.3436656500000000  0.5507403700000000  0.0821848300000000   0.6563343500000001  0.5507403700000000  0.4178151700000000   0.6563343500000001  0.4492596300000000  0.9178151700000000   0.3436656500000000  0.4492596300000000  0.5821848300000000   0.0702535800000000  0.3219595300000000  0.0821082400000000   0.9297464200000000  0.3219595300000000  0.4178917600000000   0.9297464200000000  0.6780404700000000  0.9178917600000001   0.0702535800000000  0.6780404700000000  0.5821082399999999   0.3464070600000000  0.9651772500000000  0.5397880800000000   0.6535929400000000  0.9651772500000000  0.9602119200000000   0.6535929400000000  0.0348227500000000  0.4602119200000000   0.3464070600000000  0.0348227500000000  0.0397880800000000   0.5443529100000000  0.6630631200000000  0.5399840900000000   0.4556470900000000  0.6630631200000000  0.9600159100000000   0.4556470900000000  0.3369368800000000  0.4600159100000000   0.5443529100000000  0.3369368800000000  0.0399840900000000   0.0974775800000000  0.0742693100000000  0.1751971800000000   0.9025224200000000  0.0742693100000000  0.3248028200000000   0.9025224200000000  0.9257306900000000  0.8248028199999999   0.0974775800000000  0.9257306900000000  0.6751971800000001   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0.1630631200000000  0.5399840900000000   0.9556470900000000  0.1630631200000000  0.9600159100000000   0.9556470900000000  0.8369368800000000  0.4600159100000000   0.0443529100000000  0.8369368800000000  0.0399840900000000   0.5974775800000001  0.5742693100000000  0.1751971800000000   0.4025224200000000  0.5742693100000000  0.3248028200000000   0.4025224200000000  0.4257306900000000  0.8248028199999999   0.5974775800000001  0.4257306900000000  0.6751971800000001   0.1374072500000000  0.2988737900000000  0.3252665600000000   0.8625927500000000  0.2988737900000000  0.1747334400000000   0.8625927500000000  0.7011262100000000  0.6747334400000000   0.1374072500000000  0.7011262100000000  0.8252665600000000   0.8442950499999999  0.8193416700000000  0.1747271800000000   0.1557049500000000  0.8193416700000000  0.3252728200000000   0.1557049500000000  0.1806583300000000  0.8252728200000000   0.8442950499999999  0.1806583300000000  0.6747271800000000   0.8820073100000000  0.5515603400000000  0.3248789200000000   0.1179926900000000  0.5515603400000000  0.1751210800000000   0.1179926900000000  0.4484396600000000  0.6751210800000000   0.8820073100000000  0.4484396600000000  0.8248789200000000   0.5000000000000000  0.0633976600000000  0.7500000000000000   0.5000000000000000  0.9366023400000000  0.2500000000000000   0.5000000000000000  0.5653526900000000  0.7500000000000000   0.5000000000000000  0.4346473100000000  0.2500000000000000   0.0000000000000000  0.5633976600000000  0.7500000000000000   0.0000000000000000  0.4366023400000000  0.2500000000000000   0.0000000000000000  0.0653526900000000  0.7500000000000000   0.0000000000000000  0.9346473100000000  0.2500000000000000   0.2137156600000000  0.0630862800000000  0.6126241900000000   0.7862843400000000  0.0630862800000000  0.8873758100000000   0.7862843400000000  0.9369137199999999  0.3873758100000000   0.2137156600000000  0.9369137199999999  0.1126241900000000   0.4651613200000000  0.8148983599999999  0.6123150200000000   0.5348386800000000  0.8148983599999999  0.8876849800000000   0.5348386800000000  0.1851016400000000  0.3876849800000000   0.4651613200000000  0.1851016400000000  0.1123150200000000   0.2523206600000000  0.8136458100000000  0.7500251800000000   0.7476793400000000  0.8136458100000000  0.7499748200000000   0.7476793400000000  0.1863541900000000  0.2499748200000000   0.2523206600000000  0.1863541900000000  0.2500251800000000   0.7137156600000000  0.5630862800000001  0.6126241900000000   0.2862843400000000  0.5630862800000001  0.8873758100000000   0.2862843400000000  0.4369137200000000  0.3873758100000000   0.7137156600000000  0.4369137200000000  0.1126241900000000   0.9651613200000000  0.3148983600000000  0.6123150200000000   0.0348386800000000  0.3148983600000000  0.8876849800000000   0.0348386800000000  0.6851016400000001  0.3876849800000000   0.9651613200000000  0.6851016400000001  0.1123150200000000   0.7523206600000000  0.3136458100000000  0.7500251800000000   0.2476793400000000  0.3136458100000000  0.7499748200000000   0.2476793400000000  0.6863541900000000  0.2499748200000000   0.7523206600000000  0.6863541900000000  0.2500251800000000vasp-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