# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a392772-1382-4fc7-b0ab-efce7aecd1f3/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 / R3m (160) / materials id 574663](https://mdr.nims.go.jp/datasets/7cde356c-68f6-4011-aae5-5a141503a67a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  96</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     4.2219264000000001    0.0000000000000000    0.0000000000000000    -2.1109631900000001    3.6562955100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.1595457399999987 Cd I  12  24Direct   0.0000000000000000  0.0000000000000000  0.8958171100000000   0.6666666700000000  0.3333333300000000  0.8124931399999999   0.6666666700000000  0.3333333300000000  0.9791591500000000   0.3333333300000000  0.6666666700000000  0.7291699400000000   0.6666666700000000  0.3333333300000000  0.2291504500000000   0.3333333300000000  0.6666666700000000  0.1458264700000000   0.3333333300000000  0.6666666700000000  0.3124924900000000   0.0000000000000000  0.0000000000000000  0.0625032700000000   0.3333333300000000  0.6666666700000000  0.5624837800000000   0.0000000000000000  0.0000000000000000  0.4791598100000000   0.0000000000000000  0.0000000000000000  0.6458258200000000   0.6666666700000000  0.3333333300000000  0.3958366000000000   0.0000000000000000  0.0000000000000000  0.8332452700000000   0.3333333300000000  0.6666666700000000  0.7917376200000000   0.0000000000000000  0.0000000000000000  0.7499161000000000   0.6666666700000000  0.3333333300000000  0.9165655900000000   0.6666666700000000  0.3333333300000000  0.7084188400000000   0.3333333300000000  0.6666666700000000  0.9584025900000001   0.0000000000000000  0.0000000000000000  0.9999093300000000   0.3333333300000000  0.6666666700000000  0.8750653100000000   0.6666666700000000  0.3333333300000000  0.1665786000000000   0.0000000000000000  0.0000000000000000  0.1250709500000000   0.6666666700000000  0.3333333300000000  0.0832494300000000   0.3333333300000000  0.6666666700000000  0.2498989200000000   0.3333333300000000  0.6666666700000000  0.0417521700000000   0.0000000000000000  0.0000000000000000  0.2917359200000000   0.6666666700000000  0.3333333300000000  0.3332426700000000   0.0000000000000000  0.0000000000000000  0.2083986400000000   0.3333333300000000  0.6666666700000000  0.4999119400000000   0.6666666700000000  0.3333333300000000  0.4584042900000000   0.3333333300000000  0.6666666700000000  0.4165827600000000   0.0000000000000000  0.0000000000000000  0.5832322599999999   0.0000000000000000  0.0000000000000000  0.3750855000000000   0.6666666700000000  0.3333333300000000  0.6250692500000000   0.3333333300000000  0.6666666700000000  0.6665760000000001   0.6666666700000000  0.3333333300000000  0.5417319700000001vasp-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