# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57ddce32-0514-4dd2-b1f3-cc064d3cbd81/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 CdI2 / P3m1 (156) / materials id 680095](https://mdr.nims.go.jp/datasets/905a95d7-e569-4d2f-aa12-f6778b3af891)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  40</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Cd I   1.0     4.2218821100000001    0.0000000000000000    0.0000000000000000    -2.1109410600000000    3.6562571699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  136.9546813599999950 Cd I  20  40Direct   0.0000000000000000  0.0000000000000000  0.9624945400000000   0.0000000000000000  0.0000000000000000  0.0125130500000000   0.3333333300000000  0.6666666700000000  0.7624893200000000   0.0000000000000000  0.0000000000000000  0.3124860400000000   0.3333333300000000  0.6666666700000000  0.6624971600000000   0.0000000000000000  0.0000000000000000  0.8624968800000000   0.3333333300000000  0.6666666700000000  0.4625098900000000   0.0000000000000000  0.0000000000000000  0.4125085100000000   0.3333333300000000  0.6666666700000000  0.3624957400000000   0.0000000000000000  0.0000000000000000  0.6125000700000001   0.3333333300000000  0.6666666700000000  0.1624942600000000   0.0000000000000000  0.0000000000000000  0.5125125500000001   0.3333333300000000  0.6666666700000000  0.9124925200000000   0.3333333300000000  0.6666666700000000  0.8125043700000000   0.3333333300000000  0.6666666700000000  0.2624819000000000   0.0000000000000000  0.0000000000000000  0.2124843100000000   0.0000000000000000  0.0000000000000000  0.7124871300000000   0.0000000000000000  0.0000000000000000  0.1124987800000000   0.3333333300000000  0.6666666700000000  0.5625063900000000   0.3333333300000000  0.6666666700000000  0.0625044300000000   0.3333333300000000  0.6666666700000000  0.1000528300000000   0.6666666700000000  0.3333333300000000  0.6249523000000000   0.0000000000000000  0.0000000000000000  0.9000471600000000   0.6666666700000000  0.3333333300000000  0.8249559600000000   0.0000000000000000  0.0000000000000000  0.6500517100000001   0.6666666700000000  0.3333333300000000  0.8749492600000000   0.6666666700000000  0.3333333300000000  0.5249641700000001   0.6666666700000000  0.3333333300000000  0.1749460400000000   0.6666666700000000  0.3333333300000000  0.6749488900000000   0.3333333300000000  0.6666666700000000  0.6000540200000000   0.0000000000000000  0.0000000000000000  0.5500608900000000   0.0000000000000000  0.0000000000000000  0.4500643200000000   0.6666666700000000  0.3333333300000000  0.9249443400000000   0.6666666700000000  0.3333333300000000  0.4749619700000000   0.3333333300000000  0.6666666700000000  0.3000395400000000   0.6666666700000000  0.3333333300000000  0.5749579200000000   0.0000000000000000  0.0000000000000000  0.3500500300000000   0.3333333300000000  0.6666666700000000  0.4000625000000000   0.3333333300000000  0.6666666700000000  0.9500476500000000   0.3333333300000000  0.6666666700000000  0.2000382400000000   0.0000000000000000  0.0000000000000000  0.7500425900000001   0.0000000000000000  0.0000000000000000  0.0500592000000000   0.6666666700000000  0.3333333300000000  0.9749459300000000   0.6666666700000000  0.3333333300000000  0.3249390000000000   0.6666666700000000  0.3333333300000000  0.0249644700000000   0.0000000000000000  0.0000000000000000  0.1500486300000000   0.3333333300000000  0.6666666700000000  0.0000688800000000   0.6666666700000000  0.3333333300000000  0.2749344300000000   0.3333333300000000  0.6666666700000000  0.8500513100000000   0.6666666700000000  0.3333333300000000  0.0749561500000000   0.6666666700000000  0.3333333300000000  0.1249511500000000   0.6666666700000000  0.3333333300000000  0.7749404799999999   0.3333333300000000  0.6666666700000000  0.5000666700000000   0.3333333300000000  0.6666666700000000  0.7000414500000001   0.0000000000000000  0.0000000000000000  0.2500361000000000   0.6666666700000000  0.3333333300000000  0.4249608800000000   0.6666666700000000  0.3333333300000000  0.2249367700000000   0.0000000000000000  0.0000000000000000  0.8000606700000000   0.6666666700000000  0.3333333300000000  0.7249392600000000   0.6666666700000000  0.3333333300000000  0.3749483800000000vasp-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     5     5     1 0.000 0.000 0.000