# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27a4510d-cff9-46d5-b533-2c90cfc90f55/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 Si5Ir3 / P2_1/c (14) / materials id 2084](https://mdr.nims.go.jp/datasets/47657255-b640-4aa8-af59-d92e06d02130)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 Si Ir   1.0     6.4101940500000003    0.0000000000000000   -0.0095175300000000     0.0000000000000000   14.1411799400000007    0.0000000000000000    -5.1836513300000000    0.0000000000000000   10.3535089399999993 Si Ir  40  24Direct   0.4454114000000000  0.7196021400000000  0.3077800900000000   0.5545886000000000  0.2196021400000000  0.1922199100000000   0.5545886000000000  0.2803978600000000  0.6922199099999999   0.4454114000000000  0.7803978600000000  0.8077800900000001   0.6162104200000000  0.7497529800000000  0.6431423100000000   0.3837895800000000  0.2497529800000000  0.8568576900000000   0.3837895800000000  0.2502470200000000  0.3568576900000000   0.6162104200000000  0.7502470200000000  0.1431423100000000   0.7440312600000001  0.5118675499999998  0.7952215300000001   0.2559687400000000  0.0118675500000000  0.7047784699999999   0.2559687400000000  0.4881324500000000  0.2047784700000000   0.7440312600000001  0.9881324500000001  0.2952215300000000   0.0472250700000000  0.8491692100000000  0.5903825500000000   0.9527749300000000  0.3491692100000000  0.9096174500000000   0.9527749300000000  0.1508307900000000  0.4096174500000000   0.6722686800000000  0.5568455200000000  0.3361234700000000   0.0472250700000000  0.6508307900000000  0.0903825500000000   0.3548540000000000  0.0641219400000000  0.5107304100000001   0.3548540000000000  0.4358780600000000  0.0107304100000000   0.6451460000000000  0.9358780600000000  0.4892695900000000   0.1405266700000000  0.8876067000000000  0.3912851600000000   0.8594733300000000  0.3876067000000000  0.1087148400000000   0.8594733300000000  0.1123933000000000  0.6087148400000000   0.1405266700000000  0.6123932999999999  0.8912851600000000   0.0738695800000000  0.8403784300000000  0.9336236700000000   0.9261304200000000  0.3403784300000000  0.5663763300000000   0.9261304200000000  0.1596215700000000  0.0663763300000000   0.0738695800000000  0.6596215700000000  0.4336236700000000   0.2557513900000000  0.4909235100000000  0.4233535300000000   0.7442486100000000  0.9909235100000000  0.0766464700000000   0.7442486100000000  0.5090764900000000  0.5766464700000000   0.2557513900000000  0.0090764900000000  0.9233535300000000   0.1374963000000000  0.6093676500000000  0.6729985100000000   0.8625037000000000  0.1093676500000000  0.8270014900000000   0.8625037000000000  0.3906323500000000  0.3270014900000000   0.1374963000000000  0.8906323500000000  0.1729985100000000   0.6722686800000000  0.9431544800000000  0.8361234700000000   0.3277313200000000  0.4431544800000000  0.6638765300000000   0.3277313200000000  0.0568455200000000  0.1638765300000000   0.6451460000000000  0.5641219399999999  0.9892695900000000   0.7665213700000000  0.6649036100000000  0.5074252299999999   0.2334786300000000  0.1649036100000000  0.9925747700000001   0.2334786300000000  0.3350963900000000  0.4925747700000000   0.7665213700000000  0.8350963900000000  0.0074252300000000   0.7633535300000001  0.8325215800000000  0.3660212900000000   0.2366464700000000  0.3325215800000000  0.1339787100000000   0.2366464700000000  0.1674784200000000  0.6339787100000001   0.7633535300000001  0.6674784200000000  0.8660212899999999   0.9173261699999999  0.5444532500000000  0.2270576200000000   0.0826738300000000  0.0444532500000000  0.2729423800000000   0.0826738300000000  0.4555467500000000  0.7729423800000000   0.9173261699999999  0.9555467500000000  0.7270576200000001   0.0473494800000000  0.7477200399999999  0.2559187200000000   0.9526505199999999  0.2477200400000000  0.2440812800000000   0.9526505199999999  0.2522799600000000  0.7440812800000001   0.0473494800000000  0.7522799600000000  0.7559187199999999   0.4354052500000000  0.9057606600000000  0.1040153400000000   0.5645947499999999  0.4057606600000000  0.3959846600000000   0.5645947499999999  0.0942393400000000  0.8959846600000000   0.4354052500000000  0.5942393400000000  0.6040153400000000   0.5719207600000000  0.0979492500000000  0.3884855200000000   0.4280792400000000  0.5979492500000000  0.1115144800000000   0.4280792400000000  0.9020507500000000  0.6115144800000001   0.5719207600000000  0.4020507500000000  0.8884855200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     1     2 0.000 0.000 0.000