# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cca41ea1-0d85-479f-aff4-771db114c837/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 IrCl3 / Fddd (70) / materials id 568208](https://mdr.nims.go.jp/datasets/1fc20d87-8439-4c33-9ca3-aa3e491dff90)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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/POSCAR-unitcell Ir Cl   1.0     7.1158323499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8478800700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.8662488199999991 Ir Cl  16  48Direct   0.0000000000000000  0.5000000000000000  0.0834888900000000   0.7500000000000000  0.7500000000000000  0.6665111100000001   0.7500000000000000  0.7500000000000000  0.8334888900000000   0.0000000000000000  0.5000000000000000  0.9165111100000000   0.0000000000000000  0.0000000000000000  0.5834888899999999   0.7500000000000000  0.2500000000000000  0.1665111100000000   0.7500000000000000  0.2500000000000000  0.3334888900000000   0.0000000000000000  0.0000000000000000  0.4165111100000000   0.5000000000000000  0.5000000000000000  0.5834888899999999   0.2500000000000000  0.7500000000000000  0.1665111100000000   0.2500000000000000  0.7500000000000000  0.3334888900000000   0.5000000000000000  0.5000000000000000  0.4165111100000000   0.5000000000000000  0.0000000000000000  0.0834888900000000   0.2500000000000000  0.2500000000000000  0.6665111100000001   0.2500000000000000  0.2500000000000000  0.8334888900000000   0.5000000000000000  0.0000000000000000  0.9165111100000000   0.7805864600000000  0.5000000000000000  0.0000000000000000   0.7665999999999999  0.5128303700000000  0.8377297900000000   0.9834000000000001  0.7371696300000000  0.9122702100000000   0.2334000000000000  0.4871696300000000  0.8377297900000000   0.0166000000000000  0.7371696300000000  0.0877297900000000   0.7194135400000000  0.0000000000000000  0.0000000000000000   0.9694135400000000  0.7500000000000000  0.7500000000000000   0.0305864600000000  0.2500000000000000  0.7500000000000000   0.7334000000000001  0.5128303700000000  0.6622702100000000   0.5165999999999999  0.7628303700000000  0.9122702100000000   0.4834000000000000  0.7628303700000000  0.0877297900000000   0.2666000000000000  0.4871696300000000  0.6622702100000000   0.7805864600000000  0.0000000000000000  0.5000000000000000   0.7665999999999999  0.0128303700000000  0.3377297900000000   0.9834000000000001  0.2371696300000000  0.4122702100000000   0.2334000000000000  0.9871696300000000  0.3377297900000000   0.0166000000000000  0.2371696300000000  0.5877297900000000   0.7194135400000000  0.5000000000000000  0.5000000000000000   0.9694135400000000  0.2500000000000000  0.2500000000000000   0.0305864600000000  0.7500000000000000  0.2500000000000000   0.7334000000000001  0.0128303700000000  0.1622702100000000   0.5165999999999999  0.2628303700000000  0.4122702100000000   0.4834000000000000  0.2628303700000000  0.5877297900000000   0.2666000000000000  0.9871696300000000  0.1622702100000000   0.2805864600000000  0.5000000000000000  0.5000000000000000   0.2666000000000000  0.5128303700000000  0.3377297900000000   0.4834000000000000  0.7371696300000000  0.4122702100000000   0.7334000000000001  0.4871696300000000  0.3377297900000000   0.5165999999999999  0.7371696300000000  0.5877297900000000   0.2194135400000000  0.0000000000000000  0.5000000000000000   0.4694135400000000  0.7500000000000000  0.2500000000000000   0.5305864600000000  0.2500000000000000  0.2500000000000000   0.2334000000000000  0.5128303700000000  0.1622702100000000   0.0166000000000000  0.7628303700000000  0.4122702100000000   0.9834000000000001  0.7628303700000000  0.5877297900000000   0.7665999999999999  0.4871696300000000  0.1622702100000000   0.2805864600000000  0.0000000000000000  0.0000000000000000   0.2666000000000000  0.0128303700000000  0.8377297900000000   0.4834000000000000  0.2371696300000000  0.9122702100000000   0.7334000000000001  0.9871696300000000  0.8377297900000000   0.5165999999999999  0.2371696300000000  0.0877297900000000   0.2194135400000000  0.5000000000000000  0.0000000000000000   0.4694135400000000  0.2500000000000000  0.7500000000000000   0.5305864600000000  0.7500000000000000  0.7500000000000000   0.2334000000000000  0.0128303700000000  0.6622702100000000   0.0166000000000000  0.2628303700000000  0.9122702100000000   0.9834000000000001  0.2628303700000000  0.0877297900000000   0.7665999999999999  0.9871696300000000  0.6622702100000000vasp-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     1 0.000 0.000 0.000