# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3323c885-0340-4557-a9d9-1364cd3ad594/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 Ta(ICl)2 / Immm (71) / materials id 28683](https://mdr.nims.go.jp/datasets/5c5849aa-f3c4-4ef2-9d2f-bd29082eed9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl I Ta   1.0     7.4624502499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2629228099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8642542599999992 Cl I Ta   8   8   4Direct   0.7698740600000000  0.2211268200000000  0.5000000000000000   0.7698740600000000  0.7788731799999999  0.5000000000000000   0.2301259400000000  0.2211268200000000  0.5000000000000000   0.2301259400000000  0.7788731799999999  0.5000000000000000   0.2698740600000000  0.7211268200000001  0.0000000000000000   0.2698740600000000  0.2788731800000000  0.0000000000000000   0.7301259400000000  0.7211268200000001  0.0000000000000000   0.7301259400000000  0.2788731800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8091386000000000   0.0000000000000000  0.0000000000000000  0.1908614000000000   0.5000000000000000  0.0000000000000000  0.7712977400000001   0.5000000000000000  0.0000000000000000  0.2287022600000000   0.5000000000000000  0.5000000000000000  0.3091386000000000   0.5000000000000000  0.5000000000000000  0.6908614000000000   0.0000000000000000  0.5000000000000000  0.2712977400000000   0.0000000000000000  0.5000000000000000  0.7287022599999999   0.7910943300000000  0.5000000000000000  0.5000000000000000   0.2089056700000000  0.5000000000000000  0.5000000000000000   0.2910943300000000  0.0000000000000000  0.0000000000000000   0.7089056700000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     2     2 0.000 0.000 0.000