# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c547483-181e-4326-9725-fc4ed9ff8d22/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 Pr6IrCl11 / C2/m (12) / materials id 975605](https://mdr.nims.go.jp/datasets/1f8521da-85cf-40ef-b57d-8f1d84c3a1ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>    <rc><c>  88</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 Pr Ir Cl   1.0    10.3689219900000005    0.0000000000000000    0.0522479600000000     0.0000000000000000   12.5949273200000000    0.0000000000000000    -0.5472669400000000    0.0000000000000000    7.2519239000000004 Pr Ir Cl  12   2  22Direct   0.3632777600000000  0.6562190200000000  0.2304850900000000   0.1960481900000000  0.0000000000000000  0.2414384000000000   0.6367222400000000  0.6562190200000000  0.7695149100000001   0.3632777600000000  0.3437809800000000  0.2304850900000000   0.8039518100000000  0.0000000000000000  0.7585615999999999   0.6367222400000000  0.3437809800000000  0.7695149100000001   0.8632777600000000  0.1562190200000000  0.2304850900000000   0.6960481900000000  0.5000000000000000  0.2414384000000000   0.1367222400000000  0.1562190200000000  0.7695149100000001   0.8632777600000000  0.8437809800000000  0.2304850900000000   0.3039518100000000  0.5000000000000000  0.7585615999999999   0.1367222400000000  0.8437809800000000  0.7695149100000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3762827300000000  0.7182773099999999  0.6351642900000001   0.3469850100000000  0.8566447000000000  0.0508116200000000   0.3049980800000000  0.0000000000000000  0.6332869900000000   0.6237172700000000  0.7182773099999999  0.3648357100000000   0.3469850100000000  0.1433553000000000  0.0508116200000000   0.6530149900000000  0.8566447000000000  0.9491883800000001   0.3762827300000000  0.2817226900000000  0.6351642900000001   0.6950019199999999  0.0000000000000000  0.3667130100000000   0.6530149900000000  0.1433553000000000  0.9491883800000001   0.6237172700000000  0.2817226900000000  0.3648357100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8762827300000000  0.2182773100000000  0.6351642900000001   0.8469850100000000  0.3566447000000000  0.0508116200000000   0.8049980800000001  0.5000000000000000  0.6332869900000000   0.1237172700000000  0.2182773100000000  0.3648357100000000   0.8469850100000000  0.6433553000000001  0.0508116200000000   0.1530149900000000  0.3566447000000000  0.9491883800000001   0.8762827300000000  0.7817226900000001  0.6351642900000001   0.1950019200000000  0.5000000000000000  0.3667130100000000   0.1530149900000000  0.6433553000000001  0.9491883800000001   0.1237172700000000  0.7817226900000001  0.3648357100000000vasp-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     2     2     3 0.000 0.000 0.000