# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcb7eb8a-65cb-4b34-84bb-779af462d209/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 Cd4As2I3 / Pa-3 (205) / materials id 27528](https://mdr.nims.go.jp/datasets/e64de7b8-4bdd-4c91-8f2f-833a3c12fc53)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 = 375.246300     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 As Cd I   1.0    12.9267023900000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9267023900000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9267023900000009 As Cd I  16  32  24Direct   0.1051839500000000  0.1051839500000000  0.1051839500000000   0.3948160500000000  0.8948160500000000  0.6051839500000000   0.6051839500000000  0.3948160500000000  0.8948160500000000   0.8948160500000000  0.6051839500000000  0.3948160500000000   0.8948160500000000  0.8948160500000000  0.8948160500000000   0.6051839500000000  0.1051839500000000  0.3948160500000000   0.3948160500000000  0.6051839500000000  0.1051839500000000   0.1051839500000000  0.3948160500000000  0.6051839500000000   0.4461055300000000  0.4461055300000000  0.4461055300000000   0.0538944700000000  0.5538944700000000  0.9461055300000000   0.9461055300000000  0.0538944700000000  0.5538944700000000   0.5538944700000000  0.9461055300000000  0.0538944700000000   0.5538944700000000  0.5538944700000000  0.5538944700000000   0.9461055300000000  0.4461055300000000  0.0538944700000000   0.0538944700000000  0.9461055300000000  0.4461055300000000   0.4461055300000000  0.0538944700000000  0.9461055300000000   0.0325972900000000  0.9966655100000000  0.2539621900000000   0.2539621900000000  0.0325972900000000  0.9966655100000000   0.9966655100000000  0.2539621900000000  0.0325972900000000   0.5033344900000001  0.7460378100000000  0.5325972900000000   0.7539621900000000  0.4674027100000000  0.0033344900000000   0.0033344900000000  0.7539621900000000  0.4674027100000000   0.2460378100000000  0.9674027100000000  0.4966655100000000   0.7460378100000000  0.5325972900000000  0.5033344900000001   0.4966655100000000  0.2460378100000000  0.9674027100000000   0.5325972900000000  0.5033344900000001  0.7460378100000000   0.9674027100000000  0.4966655100000000  0.2460378100000000   0.4674027100000000  0.0033344900000000  0.7539621900000000   0.9674027100000000  0.0033344900000000  0.7460378100000000   0.7460378100000000  0.9674027100000000  0.0033344900000000   0.0033344900000000  0.7460378100000000  0.9674027100000000   0.4966655100000000  0.2539621900000000  0.4674027100000000   0.2460378100000000  0.5325972900000000  0.9966655100000000   0.9966655100000000  0.2460378100000000  0.5325972900000000   0.7539621900000000  0.0325972900000000  0.5033344900000001   0.2539621900000000  0.4674027100000000  0.4966655100000000   0.5033344900000001  0.7539621900000000  0.0325972900000000   0.4674027100000000  0.4966655100000000  0.2539621900000000   0.0325972900000000  0.5033344900000001  0.7539621900000000   0.5325972900000000  0.9966655100000000  0.2460378100000000   0.2198396900000000  0.2198396900000000  0.2198396900000000   0.2801603100000000  0.7801603100000000  0.7198396899999999   0.7198396899999999  0.2801603100000000  0.7801603100000000   0.7801603100000000  0.7198396899999999  0.2801603100000000   0.7801603100000000  0.7801603100000000  0.7801603100000000   0.7198396899999999  0.2198396900000000  0.2801603100000000   0.2801603100000000  0.7198396899999999  0.2198396900000000   0.2198396900000000  0.2801603100000000  0.7198396899999999   0.1894534300000000  0.4402084000000000  0.2593209100000000   0.2593209100000000  0.1894534300000000  0.4402084000000000   0.4402084000000000  0.2593209100000000  0.1894534300000000   0.0597916000000000  0.7406790900000000  0.6894534299999999   0.7593209100000000  0.3105465700000000  0.5597916000000001   0.5597916000000001  0.7593209100000000  0.3105465700000000   0.2406790900000000  0.8105465700000000  0.9402083999999999   0.7406790900000000  0.6894534299999999  0.0597916000000000   0.9402083999999999  0.2406790900000000  0.8105465700000000   0.6894534299999999  0.0597916000000000  0.7406790900000000   0.8105465700000000  0.9402083999999999  0.2406790900000000   0.3105465700000000  0.5597916000000001  0.7593209100000000   0.8105465700000000  0.5597916000000001  0.7406790900000000   0.7406790900000000  0.8105465700000000  0.5597916000000001   0.5597916000000001  0.7406790900000000  0.8105465700000000   0.9402083999999999  0.2593209100000000  0.3105465700000000   0.2406790900000000  0.6894534299999999  0.4402084000000000   0.4402084000000000  0.2406790900000000  0.6894534299999999   0.7593209100000000  0.1894534300000000  0.0597916000000000   0.2593209100000000  0.3105465700000000  0.9402083999999999   0.0597916000000000  0.7593209100000000  0.1894534300000000   0.3105465700000000  0.9402083999999999  0.2593209100000000   0.1894534300000000  0.0597916000000000  0.7593209100000000   0.6894534299999999  0.4402084000000000  0.2406790900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     2     2 0.000 0.000 0.000