# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/906bab90-4997-45a4-8892-6a4320047ef5/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 Co2(GeTe)3 / R-3 (148) / materials id 2994](https://mdr.nims.go.jp/datasets/485c0d72-0fa9-4dcd-94c3-37ffe03e0849)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <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>  36</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Co Ge Te   1.0    12.2109328799999997    0.0000000100000000    0.0000000000000000    -6.1054664499999998   10.5749780700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9830141900000005 Co Ge Te  24  36  36Direct   0.0000000000000000  0.0000000000000000  0.2447371100000000   0.0000000000000000  0.0000000000000000  0.7552628900000000   0.6682033199999999  0.8330911300000000  0.5812151400000001   0.1669088700000000  0.8351122000000000  0.5812151400000001   0.1648878000000000  0.3317966800000000  0.5812151400000001   0.3317966800000000  0.1669088700000000  0.4187848600000000   0.8330911300000000  0.1648878000000000  0.4187848600000000   0.8351122000000000  0.6682033199999999  0.4187848600000000   0.6666666700000000  0.3333333300000000  0.5780704400000001   0.6666666700000000  0.3333333300000000  0.0885962200000000   0.3348699900000000  0.1664244600000000  0.9145484699999999   0.8335755400000000  0.1684455400000000  0.9145484699999999   0.8315544600000000  0.6651300099999999  0.9145484699999999   0.9984633400000000  0.5002422000000000  0.7521181900000000   0.4997578000000000  0.4982211300000000  0.7521181900000000   0.5017788700000000  0.0015366600000000  0.7521181900000000   0.3333333300000000  0.6666666700000000  0.9114037800000000   0.3333333300000000  0.6666666700000000  0.4219295600000000   0.0015366600000000  0.4997578000000000  0.2478818100000000   0.5002422000000000  0.5017788700000000  0.2478818100000000   0.4982211300000000  0.9984633400000000  0.2478818100000000   0.6651300099999999  0.8335755400000000  0.0854515300000000   0.1664244600000000  0.8315544600000000  0.0854515300000000   0.1684455400000000  0.3348699900000000  0.0854515300000000   0.5018860000000001  0.3265900000000000  0.4943690700000000   0.6734100000000001  0.1752960100000000  0.4943690700000000   0.8247039899999999  0.4981140000000000  0.4943690700000000   0.4981140000000000  0.6734100000000001  0.5056309299999999   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0.3830039800000000  0.8836594600000000   0.7163373100000000  0.1143636000000000  0.7830072000000000   0.8856364000000000  0.6019737100000000  0.7830072000000000   0.3980262900000000  0.2836626900000000  0.7830072000000000   0.8352193400000000  0.9932566600000000  0.1610357400000000   0.0067433400000000  0.8419626700000000  0.1610357400000000   0.1580373300000000  0.1647806600000000  0.1610357400000000   0.8314473300000000  0.3400766700000000  0.1722976000000000   0.6599233300000000  0.4913706600000000  0.1722976000000000   0.5086293399999999  0.1685526700000000  0.1722976000000000   0.2836626900000000  0.8856364000000000  0.2169928000000000   0.1143636000000000  0.3980262900000000  0.2169928000000000   0.6019737100000000  0.7163373100000000  0.2169928000000000   0.3830039800000000  0.4476969300000000  0.1163405400000000   0.5523030700000000  0.9353070400000000  0.1163405400000000   0.0646929600000000  0.6169960200000000  0.1163405400000000   0.2677899800000000  0.8806841599999999  0.7313504600000000   0.1193158400000000  0.3871058200000000  0.7313504600000000   0.6128941800000001  0.7322100200000000  0.7313504600000000   0.7322100200000000  0.1193158400000000  0.2686495400000000   0.8806841599999999  0.6128941800000001  0.2686495400000000   0.3871058200000000  0.2677899800000000  0.2686495400000000   0.8388100000000001  0.0174274600000000  0.6659300900000000   0.9825725400000000  0.8213825299999999  0.6659300900000000   0.1786174700000000  0.1611900000000000  0.6659300900000000   0.1611900000000000  0.9825725400000000  0.3340699100000000   0.0174274600000000  0.1786174700000000  0.3340699100000000   0.8213825299999999  0.8388100000000001  0.3340699100000000   0.9344566500000000  0.2140174900000000  0.0646838000000000   0.7859825100000000  0.7204391600000000  0.0646838000000000   0.2795608400000000  0.0655433500000000  0.0646838000000000   0.3988766900000000  0.4526491800000000  0.6019828700000001   0.5473508200000000  0.9462275100000000  0.6019828700000001   0.0537724900000000  0.6011233100000000  0.6019828700000001   0.5054766700000000  0.3507607900000000  0.9992634200000000   0.6492392100000000  0.1547158700000000  0.9992634200000000   0.8452841300000000  0.4945233300000000  0.9992634200000000   0.8278566600000000  0.3159058800000000  0.6674032500000000   0.6840941200000000  0.5119507999999999  0.6674032500000000   0.4880492000000000  0.1721433400000000  0.6674032500000000   0.6011233100000000  0.5473508200000000  0.3980171300000000   0.4526491800000000  0.0537724900000000  0.3980171300000000   0.9462275100000000  0.3988766900000000  0.3980171300000000   0.0655433500000000  0.7859825100000000  0.9353162000000000   0.2140174900000000  0.2795608400000000  0.9353162000000000   0.7204391600000000  0.9344566500000000  0.9353162000000000   0.1721433400000000  0.6840941200000000  0.3325967500000000   0.3159058800000000  0.4880492000000000  0.3325967500000000   0.5119507999999999  0.8278566600000000  0.3325967500000000   0.4945233300000000  0.6492392100000000  0.0007365800000000   0.3507607900000000  0.8452841300000000  0.0007365800000000   0.1547158700000000  0.5054766700000000  0.0007365800000000vasp-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