# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2ebdfc8-c611-4747-8f03-a44629c89065/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 Yb11GaSb9 / Iba2 (45) / materials id 569811](https://mdr.nims.go.jp/datasets/00467566-e3dc-4e83-ac07-6e7afbe6d40d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  36</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 Yb Ga Sb   1.0    11.5572210999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0739241400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4954633800000003 Yb Ga Sb  44   4  36Direct   0.8155706700000001  0.9391923400000000  0.3718717800000000   0.5000000000000000  0.0000000000000000  0.1783769500000000   0.9123377200000000  0.7693344200000000  0.8407095700000000   0.1844293300000000  0.0608076600000000  0.3718717800000000   0.6609962800000000  0.8286862800000000  0.9982430500000000   0.5876622800000000  0.2693344200000000  0.8407095700000000   0.8390037200000000  0.3286862800000000  0.9982430500000000   0.3390037200000000  0.1713137200000000  0.9982430500000000   0.5000000000000000  0.0000000000000000  0.6783769500000000   0.5673350200000000  0.2770250700000000  0.1597043900000000   0.8155706700000001  0.0608076600000000  0.8718717800000000   0.1833158600000000  0.9471432300000000  0.1276951000000000   0.0876622800000000  0.2306655800000000  0.8407095700000000   0.8166841400000000  0.0528567700000000  0.1276951000000000   0.0673350200000000  0.2229749300000000  0.1597043900000000   0.1609962800000000  0.6713137200000000  0.9982430500000000   0.1833158600000000  0.0528567700000000  0.6276951000000000   0.1844293300000000  0.9391923400000000  0.8718717800000000   0.4326649800000000  0.7229749300000000  0.1597043900000000   0.4123377200000000  0.7306655799999999  0.8407095700000000   0.9326649800000000  0.7770250700000000  0.1597043900000000   0.8166841400000000  0.9471432300000000  0.6276951000000000   0.3155706700000000  0.4391923400000000  0.8718717800000000   0.0000000000000000  0.5000000000000000  0.6783769500000000   0.4123377200000000  0.2693344200000000  0.3407095700000000   0.6844293299999999  0.5608076600000000  0.8718717800000000   0.1609962800000000  0.3286862800000000  0.4982430500000000   0.0876622800000000  0.7693344200000000  0.3407095700000000   0.3390037200000000  0.8286862800000000  0.4982430500000000   0.8390037200000000  0.6713137200000000  0.4982430500000000   0.0000000000000000  0.5000000000000000  0.1783769500000000   0.0673350200000000  0.7770250700000000  0.6597043899999999   0.3155706700000000  0.5608076600000000  0.3718717800000000   0.6833158600000000  0.4471432300000000  0.6276951000000000   0.5876622800000000  0.7306655799999999  0.3407095700000000   0.3166841400000000  0.5528567700000000  0.6276951000000000   0.5673350200000000  0.7229749300000000  0.6597043899999999   0.6609962800000000  0.1713137200000000  0.4982430500000000   0.6833158600000000  0.5528567700000000  0.1276951000000000   0.6844293299999999  0.4391923400000000  0.3718717800000000   0.9326649800000000  0.2229749300000000  0.6597043899999999   0.9123377200000000  0.2306655800000000  0.3407095700000000   0.4326649800000000  0.2770250700000000  0.6597043899999999   0.3166841400000000  0.4471432300000000  0.1276951000000000   0.5000000000000000  0.0000000000000000  0.8909980000000000   0.5000000000000000  0.0000000000000000  0.3909980000000000   0.0000000000000000  0.5000000000000000  0.3909980000000000   0.0000000000000000  0.5000000000000000  0.8909980000000000   0.8718346700000000  0.6139557500000000  0.0044193400000000   0.3488331100000000  0.1398737100000000  0.8088455200000000   0.6281653300000001  0.1139557500000000  0.0044193400000000   0.0368196100000000  0.1121609800000000  0.9970510800000000   0.0000000000000000  0.0000000000000000  0.2520002900000000   0.9631803900000000  0.8878390200000000  0.9970510800000000   0.3488331100000000  0.8601262900000000  0.3088455200000000   0.0000000000000000  0.0000000000000000  0.7520002900000000   0.6511668900000001  0.8601262900000000  0.8088455200000000   0.5368196100000000  0.3878390200000000  0.9970510800000000   0.1281653300000000  0.3860442500000000  0.0044193400000000   0.6511668900000001  0.1398737100000000  0.3088455200000000   0.4631803900000000  0.6121609800000001  0.9970510800000000   0.3191139200000000  0.1780187200000000  0.1822275500000000   0.6808860800000001  0.1780187200000000  0.6822275500000000   0.3191139200000000  0.8219812800000000  0.6822275500000000   0.3718346700000000  0.8860442500000000  0.0044193400000000   0.6808860800000001  0.8219812800000000  0.1822275500000000   0.3718346700000000  0.1139557500000000  0.5044193400000000   0.8488331099999999  0.6398737100000000  0.3088455200000000   0.1281653300000000  0.6139557500000000  0.5044193400000000   0.5368196100000000  0.6121609800000001  0.4970510800000000   0.5000000000000000  0.5000000000000000  0.7520002900000000   0.4631803900000000  0.3878390200000000  0.4970510800000000   0.8488331099999999  0.3601262900000000  0.8088455200000000   0.5000000000000000  0.5000000000000000  0.2520002900000000   0.1511668900000000  0.3601262900000000  0.3088455200000000   0.0368196100000000  0.8878390200000000  0.4970510800000000   0.6281653300000001  0.8860442500000000  0.5044193400000000   0.1511668900000000  0.6398737100000000  0.8088455200000000   0.9631803900000000  0.1121609800000000  0.4970510800000000   0.8191139199999999  0.6780187200000001  0.6822275500000000   0.1808860800000000  0.6780187200000001  0.1822275500000000   0.8191139199999999  0.3219812800000000  0.1822275500000000   0.8718346700000000  0.3860442500000000  0.5044193400000000   0.1808860800000000  0.3219812800000000  0.6822275500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1 0.000 0.000 0.000