# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fcc15b1c-58e4-4652-a532-7afade9ac6e5/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 Ge3Ir2Se3 / R-3 (148) / materials id 975924](https://mdr.nims.go.jp/datasets/4c56b652-8518-493f-a9b2-808153b435a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>    <rc><c>  36</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 = 403.382200     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 Ge Ir Se   1.0    12.0913743100000008   -0.0000000400000000    0.0000000000000000    -6.0456871200000002   10.4714373399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8952482499999999 Ge Ir Se  36  24  36Direct   0.0603993800000000  0.4554702700000000  0.1069076500000000   0.3950708900000000  0.9396006200000000  0.1069076500000000   0.5445297300000000  0.6049291100000000  0.1069076500000000   0.6062672900000000  0.8778630600000000  0.2264256800000000   0.2715957800000000  0.3937327100000000  0.2264256800000000   0.1221369400000000  0.7284042200000000  0.2264256800000000   0.4946623200000000  0.3236869700000000  0.1726910800000000   0.8290246700000000  0.5053376800000000  0.1726910800000000   0.6763130300000000  0.1709753300000000  0.1726910800000000   0.1720043500000000  0.0096463600000000  0.1606422500000000   0.8376420000000000  0.8279956500000000  0.1606422500000000   0.9903536400000000  0.1623580000000000  0.1606422500000000   0.7270660500000000  0.7888036000000000  0.4402409900000000   0.0617375600000000  0.2729339500000000  0.4402409900000000   0.2111964000000000  0.9382624400000000  0.4402409900000000   0.2729339500000000  0.2111964000000000  0.5597590100000001   0.9382624400000000  0.7270660500000000  0.5597590100000001   0.7888036000000000  0.0617375600000000  0.5597590100000001   0.1613289900000000  0.6570203100000001  0.5060244199999999   0.4956913300000000  0.8386710100000000  0.5060244199999999   0.3429796900000000  0.5043086700000000  0.5060244199999999   0.8386710100000000  0.3429796900000000  0.4939755800000000   0.5043086700000000  0.1613289900000000  0.4939755800000000   0.6570203100000001  0.4956913300000000  0.4939755800000000   0.3937327100000000  0.1221369400000000  0.7735743200000000   0.7284042200000000  0.6062672900000000  0.7735743200000000   0.8778630600000000  0.2715957800000000  0.7735743200000000   0.9396006200000000  0.5445297300000000  0.8930923500000000   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0.0000000000000000  0.7517388700000001   0.0000000000000000  0.0000000000000000  0.2482611300000000   0.8361264400000000  0.1685565200000000  0.4166423000000000   0.3324300800000000  0.1638735600000000  0.4166423000000000   0.8314434800000000  0.6675699200000000  0.4166423000000000   0.1638735600000000  0.8314434800000000  0.5833577000000000   0.6675699200000000  0.8361264400000000  0.5833577000000000   0.1685565200000000  0.3324300800000000  0.5833577000000000   0.6666666700000000  0.3333333300000000  0.0850722000000000   0.6666666700000000  0.3333333300000000  0.5815944700000000   0.5027931000000000  0.5018898500000000  0.7499756300000000   0.9990967500000000  0.4972069000000000  0.7499756300000000   0.4981101500000000  0.0009032500000000  0.7499756300000000   0.8305402300000000  0.1647768200000000  0.9166910300000000   0.3342365900000000  0.1694597700000000  0.9166910300000000   0.8352231800000001  0.6657634100000001  0.9166910300000000   0.1462438100000000  0.6431785800000001  0.0006875400000000   0.4969347600000000  0.8537561900000000  0.0006875400000000   0.3568214200000000  0.5030652400000000  0.0006875400000000   0.5204228600000000  0.6901547600000000  0.3326457900000000   0.1697319000000000  0.4795771400000000  0.3326457900000000   0.3098452400000000  0.8302681000000001  0.3326457900000000   0.3836857900000000  0.1202472200000000  0.2634797000000000   0.7365614300000001  0.6163142100000000  0.2634797000000000   0.8797527800000000  0.2634385700000000  0.2634797000000000   0.2829808800000000  0.2130861100000000  0.0698536300000000   0.9301052400000001  0.7170191200000000  0.0698536300000000   0.7869138900000000  0.0698947600000000  0.0698536300000000   0.8129104800000000  0.9765119100000000  0.3340208700000000   0.1636014300000000  0.1870895200000000  0.3340208700000000   0.0234880900000000  0.8363985700000001  0.3340208700000000   0.1870895200000000  0.0234880900000000  0.6659791300000000   0.8363985700000001  0.8129104800000000  0.6659791300000000   0.9765119100000000  0.1636014300000000  0.6659791300000000   0.0503524600000000  0.4535805500000000  0.5968130300000001   0.4032281000000000  0.9496475400000000  0.5968130300000001   0.5464194499999999  0.5967719000000000  0.5968130300000001   0.9496475400000000  0.5464194499999999  0.4031869700000000   0.5967719000000000  0.0503524600000000  0.4031869700000000   0.4535805500000000  0.4032281000000000  0.4031869700000000   0.4795771400000000  0.3098452400000000  0.6673542100000001   0.8302681000000001  0.5204228600000000  0.6673542100000001   0.6901547600000000  0.1697319000000000  0.6673542100000001   0.8537561900000000  0.3568214200000000  0.9993124600000000   0.5030652400000000  0.1462438100000000  0.9993124600000000   0.6431785800000001  0.4969347600000000  0.9993124600000000   0.7170191200000000  0.7869138900000000  0.9301463700000000   0.0698947600000000  0.2829808800000000  0.9301463700000000   0.2130861100000000  0.9301052400000001  0.9301463700000000   0.6163142100000000  0.8797527800000000  0.7365203000000000   0.2634385700000000  0.3836857900000000  0.7365203000000000   0.1202472200000000  0.7365614300000001  0.7365203000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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