# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12ed2f5a-0c37-4e47-961c-688f15ba4b68/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 Cd4Sb2I3 / Pa-3 (205) / materials id 29044](https://mdr.nims.go.jp/datasets/801606fc-ba34-4312-85cc-c91c3ebcc4a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</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 Sb I   1.0    13.5353767299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5353767299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5353767299999994 Cd Sb I  32  16  24Direct   0.0294463700000000  0.0171967300000000  0.2547108600000000   0.2547108600000000  0.0294463700000000  0.0171967300000000   0.0171967300000000  0.2547108600000000  0.0294463700000000   0.4828032700000000  0.7452891400000000  0.5294463700000001   0.7547108600000000  0.4705536300000000  0.9828032700000000   0.9828032700000000  0.7547108600000000  0.4705536300000000   0.2452891400000000  0.9705536299999999  0.5171967300000000   0.7452891400000000  0.5294463700000001  0.4828032700000000   0.5171967300000000  0.2452891400000000  0.9705536299999999   0.5294463700000001  0.4828032700000000  0.7452891400000000   0.9705536299999999  0.5171967300000000  0.2452891400000000   0.4705536300000000  0.9828032700000000  0.7547108600000000   0.9705536299999999  0.9828032700000000  0.7452891400000000   0.7452891400000000  0.9705536299999999  0.9828032700000000   0.9828032700000000  0.7452891400000000  0.9705536299999999   0.5171967300000000  0.2547108600000000  0.4705536300000000   0.2452891400000000  0.5294463700000001  0.0171967300000000   0.0171967300000000  0.2452891400000000  0.5294463700000001   0.7547108600000000  0.0294463700000000  0.4828032700000000   0.2547108600000000  0.4705536300000000  0.5171967300000000   0.4828032700000000  0.7547108600000000  0.0294463700000000   0.4705536300000000  0.5171967300000000  0.2547108600000000   0.0294463700000000  0.4828032700000000  0.7547108600000000   0.5294463700000001  0.0171967300000000  0.2452891400000000   0.7767749300000000  0.2232250700000000  0.7232250700000000   0.7232250700000000  0.7767749300000000  0.2232250700000000   0.2232250700000000  0.7232250700000000  0.7767749300000000   0.2767749300000000  0.2767749300000000  0.2767749300000000   0.2232250700000000  0.7767749300000000  0.2767749300000000   0.2767749300000000  0.2232250700000000  0.7767749300000000   0.7767749300000000  0.2767749300000000  0.2232250700000000   0.7232250700000000  0.7232250700000000  0.7232250700000000   0.8931998500000000  0.1068001500000000  0.6068001500000000   0.6068001500000000  0.8931998500000000  0.1068001500000000   0.1068001500000000  0.6068001500000000  0.8931998500000000   0.3931998500000000  0.3931998500000000  0.3931998500000000   0.1068001500000000  0.8931998500000000  0.3931998500000000   0.3931998500000000  0.1068001500000000  0.8931998500000000   0.8931998500000000  0.3931998500000000  0.1068001500000000   0.6068001500000000  0.6068001500000000  0.6068001500000000   0.5590786500000000  0.0590786500000000  0.4409213500000000   0.4409213500000000  0.5590786500000000  0.0590786500000000   0.0590786500000000  0.4409213500000000  0.5590786500000000   0.9409213500000000  0.9409213500000000  0.9409213500000000   0.4409213500000000  0.9409213500000000  0.5590786500000000   0.5590786500000000  0.4409213500000000  0.9409213500000000   0.9409213500000000  0.5590786500000000  0.4409213500000000   0.0590786500000000  0.0590786500000000  0.0590786500000000   0.2309041500000000  0.1827338800000000  0.5690721800000000   0.5690721800000000  0.2309041500000000  0.1827338800000000   0.1827338800000000  0.5690721800000000  0.2309041500000000   0.3172661200000000  0.4309278200000000  0.7309041500000000   0.0690721800000000  0.2690958500000000  0.8172661200000000   0.8172661200000000  0.0690721800000000  0.2690958500000000   0.9309278200000000  0.7690958500000000  0.6827338800000000   0.4309278200000000  0.7309041500000000  0.3172661200000000   0.6827338800000000  0.9309278200000000  0.7690958500000000   0.7309041500000000  0.3172661200000000  0.4309278200000000   0.7690958500000000  0.6827338800000000  0.9309278200000000   0.2690958500000000  0.8172661200000000  0.0690721800000000   0.7690958500000000  0.8172661200000000  0.4309278200000000   0.4309278200000000  0.7690958500000000  0.8172661200000000   0.8172661200000000  0.4309278200000000  0.7690958500000000   0.6827338800000000  0.5690721800000000  0.2690958500000000   0.9309278200000000  0.7309041500000000  0.1827338800000000   0.1827338800000000  0.9309278200000000  0.7309041500000000   0.0690721800000000  0.2309041500000000  0.3172661200000000   0.5690721800000000  0.2690958500000000  0.6827338800000000   0.3172661200000000  0.0690721800000000  0.2309041500000000   0.2690958500000000  0.6827338800000000  0.5690721800000000   0.2309041500000000  0.3172661200000000  0.0690721800000000   0.7309041500000000  0.1827338800000000  0.9309278200000000vasp-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     1     1     1 0.000 0.000 0.000