# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22b73aef-cea2-45c7-838b-792415c90759/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 680152](https://mdr.nims.go.jp/datasets/7a77c802-55bd-4d4e-a619-08b32dc3f8d5)

## 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     4.2216478100000003    0.0000000000000000    0.0000000000000000    -2.1108239100000001    3.6560542499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  102.7783268799999945 Cd I  15  30Direct   0.0000000000000000  0.0000000000000000  0.0167268900000000   0.0000000000000000  0.0000000000000000  0.8166669500000000   0.3333333300000000  0.6666666700000000  0.5499566100000000   0.0000000000000000  0.0000000000000000  0.6166002200000000   0.0000000000000000  0.0000000000000000  0.2833309900000000   0.0000000000000000  0.0000000000000000  0.3500081900000000   0.0000000000000000  0.0000000000000000  0.8833451000000000   0.0000000000000000  0.0000000000000000  0.1499738900000000   0.0000000000000000  0.0000000000000000  0.4833507400000000   0.3333333300000000  0.6666666700000000  0.0833530200000000   0.0000000000000000  0.0000000000000000  0.2166441500000000   0.0000000000000000  0.0000000000000000  0.6833051299999999   0.0000000000000000  0.0000000000000000  0.9500383900000000   0.0000000000000000  0.0000000000000000  0.4166922500000000   0.0000000000000000  0.0000000000000000  0.7499959199999999   0.3333333300000000  0.6666666700000000  0.7334071300000000   0.6666666700000000  0.3333333300000000  0.5665501300000000   0.3333333300000000  0.6666666700000000  0.2000540100000000   0.6666666700000000  0.3333333300000000  0.4332810500000000   0.3333333300000000  0.6666666700000000  0.8667562799999999   0.6666666700000000  0.3333333300000000  0.3665986200000000   0.6666666700000000  0.3333333300000000  0.8999346600000000   0.3333333300000000  0.6666666700000000  0.4667665300000000   0.6666666700000000  0.3333333300000000  0.9666283800000000   0.6666666700000000  0.3333333300000000  0.2332343300000000   0.6666666700000000  0.3333333300000000  0.6998971899999999   0.3333333300000000  0.6666666700000000  0.6000092600000000   0.6666666700000000  0.3333333300000000  0.7665859400000000   0.3333333300000000  0.6666666700000000  0.6667163800000000   0.3333333300000000  0.6666666700000000  0.4001032000000000   0.3333333300000000  0.6666666700000000  0.8000792999999999   0.6666666700000000  0.3333333300000000  0.6331908500000001   0.0000000000000000  0.0000000000000000  0.5333694099999999   0.3333333300000000  0.6666666700000000  0.9334496100000000   0.6666666700000000  0.3333333300000000  0.0999436400000000   0.3333333300000000  0.6666666700000000  0.0001418800000000   0.3333333300000000  0.6666666700000000  0.1333847900000000   0.0000000000000000  0.0000000000000000  0.0667646300000000   0.6666666700000000  0.3333333300000000  0.0333170700000000   0.3333333300000000  0.6666666700000000  0.2667423600000000   0.6666666700000000  0.3333333300000000  0.2999205500000000   0.3333333300000000  0.6666666700000000  0.3334210000000000   0.6666666700000000  0.3333333300000000  0.8332576100000000   0.6666666700000000  0.3333333300000000  0.1665644600000000   0.6666666700000000  0.3333333300000000  0.4999413200000000vasp-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