# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26756239-eee6-4db1-a398-a909b4f57540/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 680145](https://mdr.nims.go.jp/datasets/b8b34dc3-7077-4f00-8ffa-bbc570c9fe07)

## 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     4.2218930500000003    0.0000000000000000    0.0000000000000000    -2.1109465200000002    3.6562666300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000  136.9226221199999998 Cd I  20  40Direct   0.0000000000000000  0.0000000000000000  0.0125032600000000   0.3333333300000000  0.6666666700000000  0.8124918400000000   0.0000000000000000  0.0000000000000000  0.1125018600000000   0.6666666700000000  0.3333333300000000  0.5624992000000000   0.6666666700000000  0.3333333300000000  0.7624982100000000   0.6666666700000000  0.3333333300000000  0.4625052300000000   0.0000000000000000  0.0000000000000000  0.5125081300000001   0.6666666700000000  0.3333333300000000  0.9625004000000000   0.6666666700000000  0.3333333300000000  0.0624995300000000   0.6666666700000000  0.3333333300000000  0.8624959100000000   0.6666666700000000  0.3333333300000000  0.1625073700000000   0.6666666700000000  0.3333333300000000  0.2625009200000000   0.6666666700000000  0.3333333300000000  0.6625025500000000   0.0000000000000000  0.0000000000000000  0.6125064000000000   0.0000000000000000  0.0000000000000000  0.4125121800000000   0.3333333300000000  0.6666666700000000  0.7124948600000001   0.3333333300000000  0.6666666700000000  0.9124913500000000   0.0000000000000000  0.0000000000000000  0.2124999600000000   0.0000000000000000  0.0000000000000000  0.3124978200000000   0.6666666700000000  0.3333333300000000  0.3625016900000000   0.3333333300000000  0.6666666700000000  0.0500467500000000   0.6666666700000000  0.3333333300000000  0.6249552899999999   0.6666666700000000  0.3333333300000000  0.5249564600000001   0.3333333300000000  0.6666666700000000  0.5500463799999999   0.3333333300000000  0.6666666700000000  0.1500545500000000   0.3333333300000000  0.6666666700000000  0.8500433199999999   0.0000000000000000  0.0000000000000000  0.6749514999999999   0.0000000000000000  0.0000000000000000  0.7749488099999999   0.6666666700000000  0.3333333300000000  0.7000452100000000   0.3333333300000000  0.6666666700000000  0.3000448900000000   0.0000000000000000  0.0000000000000000  0.4749551500000000   0.3333333300000000  0.6666666700000000  0.1000481100000000   0.3333333300000000  0.6666666700000000  0.9500461000000000   0.0000000000000000  0.0000000000000000  0.9749522900000001   0.3333333300000000  0.6666666700000000  0.4000590400000000   0.0000000000000000  0.0000000000000000  0.8749460200000000   0.0000000000000000  0.0000000000000000  0.1749576800000000   0.0000000000000000  0.0000000000000000  0.2749498200000000   0.3333333300000000  0.6666666700000000  0.4500523700000000   0.6666666700000000  0.3333333300000000  0.0249516300000000   0.0000000000000000  0.0000000000000000  0.0749497800000000   0.6666666700000000  0.3333333300000000  0.3249477000000000   0.3333333300000000  0.6666666700000000  0.0000497900000000   0.3333333300000000  0.6666666700000000  0.6500521500000001   0.0000000000000000  0.0000000000000000  0.8249432800000001   0.3333333300000000  0.6666666700000000  0.2000467400000000   0.6666666700000000  0.3333333300000000  0.8000420900000000   0.3333333300000000  0.6666666700000000  0.6000524500000000   0.0000000000000000  0.0000000000000000  0.7249464200000000   0.6666666700000000  0.3333333300000000  0.4249617200000000   0.0000000000000000  0.0000000000000000  0.5749497500000000   0.6666666700000000  0.3333333300000000  0.9000406300000000   0.3333333300000000  0.6666666700000000  0.2500470300000000   0.3333333300000000  0.6666666700000000  0.3500475100000000   0.0000000000000000  0.0000000000000000  0.3749511800000000   0.6666666700000000  0.3333333300000000  0.2249496900000000   0.0000000000000000  0.0000000000000000  0.9249415700000000   0.3333333300000000  0.6666666700000000  0.7500450700000000   0.6666666700000000  0.3333333300000000  0.1249509400000000   0.3333333300000000  0.6666666700000000  0.5000545000000001vasp-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