# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b91488cd-dab7-4e7a-bd07-99b25c50c190/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 Cd7P10 / Fdd2 (43) / materials id 29576](https://mdr.nims.go.jp/datasets/365d216d-9a4c-4607-a65d-250ac6e6a2e8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 P Cd   1.0    22.8542668099999986    0.0000000000000000    0.0000000000000000     0.0000000000000000   27.3064565200000011    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6041768699999999 P Cd  80  56Direct   0.0424637500000000  0.9368711400000000  0.3589401200000000   0.4575362500000000  0.5631288600000000  0.3589401200000000   0.2075362500000000  0.6868711400000000  0.1089401200000000   0.2924637500000000  0.8131288600000000  0.1089401200000000   0.0445348600000000  0.8692504599999999  0.1044162500000000   0.4554651400000000  0.6307495400000001  0.1044162500000000   0.2054651400000000  0.6192504599999999  0.8544162500000000   0.2945348600000000  0.8807495400000001  0.8544162500000000   0.1663891600000000  0.9984729100000000  0.9420441100000000   0.3336108400000000  0.5015270900000000  0.9420441100000000   0.0836108400000000  0.7484729100000000  0.6920441100000000   0.4163891600000000  0.7515270900000000  0.6920441100000000 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0.3139644000000000  0.3774628100000000   0.9658066000000000  0.3649994500000000  0.3285387000000000   0.5341933999999999  0.1350005500000000  0.3285387000000000   0.2471841900000000  0.9521086000000000  0.2173039800000000   0.2528158100000000  0.5478913999999999  0.2173039800000000   0.0028158100000000  0.7021086000000001  0.9673039800000000   0.4971841900000000  0.7978914000000000  0.9673039800000000   0.1185985600000000  0.9175064700000000  0.7754907600000001   0.3814014400000000  0.5824935300000000  0.7754907600000001   0.1314014400000000  0.6675064700000000  0.5254907599999998   0.3685985600000000  0.8324935300000000  0.5254907599999998   0.1166334900000000  0.7883623200000001  0.1545676200000000   0.3833665100000000  0.7116376799999999  0.1545676200000000   0.1333665100000000  0.5383623199999998  0.9045676200000000   0.3666334900000000  0.9616376800000001  0.9045676200000000   0.2500000000000000  0.7500000000000000  0.7456713900000000   0.0000000000000000  0.5000000000000000  0.4956713900000000   0.2471841900000000  0.4521086000000000  0.7173039800000001   0.2528158100000000  0.0478914000000000  0.7173039800000001   0.0028158100000000  0.2021086000000000  0.4673039800000000   0.4971841900000000  0.2978914000000000  0.4673039800000000   0.1185985600000000  0.4175064700000000  0.2754907600000000   0.3814014400000000  0.0824935300000000  0.2754907600000000   0.1314014400000000  0.1675064700000000  0.0254907600000000   0.3685985600000000  0.3324935300000000  0.0254907600000000   0.1166334900000000  0.2883623200000000  0.6545676200000000   0.3833665100000000  0.2116376800000000  0.6545676200000000   0.1333665100000000  0.0383623200000000  0.4045676200000000   0.3666334900000000  0.4616376800000000  0.4045676200000000   0.2500000000000000  0.2500000000000000  0.2456713900000000   0.0000000000000000  0.0000000000000000  0.9956713900000000   0.7471841900000000  0.9521086000000000  0.7173039800000001   0.7528158100000000  0.5478913999999999  0.7173039800000001   0.5028158100000000  0.7021086000000001  0.4673039800000000   0.9971841900000000  0.7978914000000000  0.4673039800000000   0.6185985600000000  0.9175064700000000  0.2754907600000000   0.8814014400000000  0.5824935300000000  0.2754907600000000   0.6314014400000000  0.6675064700000000  0.0254907600000000   0.8685985600000000  0.8324935300000000  0.0254907600000000   0.6166334900000000  0.7883623200000001  0.6545676200000000   0.8833665100000000  0.7116376799999999  0.6545676200000000   0.6333665100000000  0.5383623199999998  0.4045676200000000   0.8666334900000000  0.9616376800000001  0.4045676200000000   0.7500000000000000  0.7500000000000000  0.2456713900000000   0.5000000000000000  0.5000000000000000  0.9956713900000000   0.7471841900000000  0.4521086000000000  0.2173039800000000   0.7528158100000000  0.0478914000000000  0.2173039800000000   0.5028158100000000  0.2021086000000000  0.9673039800000000   0.9971841900000000  0.2978914000000000  0.9673039800000000   0.6185985600000000  0.4175064700000000  0.7754907600000001   0.8814014400000000  0.0824935300000000  0.7754907600000001   0.6314014400000000  0.1675064700000000  0.5254907599999998   0.8685985600000000  0.3324935300000000  0.5254907599999998   0.6166334900000000  0.2883623200000000  0.1545676200000000   0.8833665100000000  0.2116376800000000  0.1545676200000000   0.6333665100000000  0.0383623200000000  0.9045676200000000   0.8666334900000000  0.4616376800000000  0.9045676200000000   0.7500000000000000  0.2500000000000000  0.7456713900000000   0.5000000000000000  0.0000000000000000  0.4956713900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1     4 0.000 0.000 0.000