# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d74048d2-4ae4-410c-b310-d6c6f84829c5/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 669334](https://mdr.nims.go.jp/datasets/726561bf-add4-42a5-aef6-dedda069ecda)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  15</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  30</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     4.2218256399999996    0.0000000000000000    0.0000000000000000    -2.1109128099999999    3.6562082500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000  102.7436387300000007 Cd I  15  30Direct   0.6666666700000000  0.3333333300000000  0.2166662100000000   0.6666666700000000  0.3333333300000000  0.8166578500000000   0.3333333300000000  0.6666666700000000  0.4833494400000000   0.6666666700000000  0.3333333300000000  0.0166441000000000   0.6666666700000000  0.3333333300000000  0.3499907600000000   0.6666666700000000  0.3333333300000000  0.6166613100000000   0.6666666700000000  0.3333333300000000  0.8833540200000000   0.3333333300000000  0.6666666700000000  0.6833188600000000   0.6666666700000000  0.3333333300000000  0.5500155900000000   0.6666666700000000  0.3333333300000000  0.4166861500000000   0.3333333300000000  0.6666666700000000  0.0833308800000000   0.3333333300000000  0.6666666700000000  0.2833268200000000   0.6666666700000000  0.3333333300000000  0.1500062000000000   0.3333333300000000  0.6666666700000000  0.9499809299999999   0.6666666700000000  0.3333333300000000  0.7499828300000000   0.3333333300000000  0.6666666700000000  0.7333897899999999   0.0000000000000000  0.0000000000000000  0.4332822100000000   0.3333333300000000  0.6666666700000000  0.2000775700000000   0.6666666700000000  0.3333333300000000  0.6667279900000000   0.6666666700000000  0.3333333300000000  0.2667354800000000   0.0000000000000000  0.0000000000000000  0.5666094200000000   0.3333333300000000  0.6666666700000000  0.8667655500000000   0.0000000000000000  0.0000000000000000  0.2332630100000000   0.3333333300000000  0.6666666700000000  0.5334228900000000   0.0000000000000000  0.0000000000000000  0.8999498500000001   0.3333333300000000  0.6666666700000000  0.6000736400000000   0.0000000000000000  0.0000000000000000  0.9665773600000001   0.0000000000000000  0.0000000000000000  0.6999147100000001   0.3333333300000000  0.6666666700000000  0.4000965400000000   0.3333333300000000  0.6666666700000000  0.8000679300000000   0.0000000000000000  0.0000000000000000  0.7665769800000000   0.6666666700000000  0.3333333300000000  0.0667404700000000   0.6666666700000000  0.3333333300000000  0.4667590100000000   0.0000000000000000  0.0000000000000000  0.0999284600000000   0.0000000000000000  0.0000000000000000  0.6332587800000000   0.0000000000000000  0.0000000000000000  0.2999223900000000   0.3333333300000000  0.6666666700000000  0.0000528300000000   0.3333333300000000  0.6666666700000000  0.1334148200000000   0.0000000000000000  0.0000000000000000  0.8332550100000000   0.0000000000000000  0.0000000000000000  0.3665870100000000   0.0000000000000000  0.0000000000000000  0.0332428700000000   0.3333333300000000  0.6666666700000000  0.3333976000000000   0.0000000000000000  0.0000000000000000  0.4999454300000000   0.6666666700000000  0.3333333300000000  0.9333904000000000   0.0000000000000000  0.0000000000000000  0.1666021000000000vasp-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