# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c582060a-8900-42cf-a67d-bc3b0be720d4/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 Y3Sb4Au3 / I-43d (220) / materials id 13654](https://mdr.nims.go.jp/datasets/bfee7426-b693-4d3c-b167-2d052cdff850)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     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 Y Sb Au   1.0     9.7905367499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7905367499999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7905367499999993 Y Sb Au  12  16  12Direct   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.8750000000000000  0.0000000000000000   0.7500000000000000  0.6250000000000000  0.0000000000000000   0.3750000000000000  0.5000000000000000  0.7500000000000000   0.1250000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.8750000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.3750000000000000  0.5000000000000000   0.2500000000000000  0.1250000000000000  0.5000000000000000   0.8750000000000000  0.0000000000000000  0.2500000000000000   0.6250000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.3750000000000000   0.6613326200000000  0.3386673800000000  0.8386673800000000   0.3386673800000000  0.8386673800000000  0.6613326200000000   0.6613326200000000  0.6613326200000000  0.6613326200000000   0.0886673800000000  0.5886673800000000  0.9113326200000000   0.0886673800000000  0.4113326200000000  0.5886673800000000   0.4113326200000000  0.4113326200000000  0.4113326200000000   0.8386673800000000  0.6613326200000000  0.3386673800000000   0.4113326200000000  0.5886673800000000  0.0886673800000000   0.1613326200000000  0.8386673800000000  0.3386673800000000   0.8386673800000000  0.3386673800000000  0.1613326200000000   0.1613326200000000  0.1613326200000000  0.1613326200000000   0.5886673800000000  0.0886673800000000  0.4113326200000000   0.5886673800000000  0.9113326200000000  0.0886673800000000   0.9113326200000000  0.9113326200000000  0.9113326200000000   0.3386673800000000  0.1613326200000000  0.8386673800000000   0.9113326200000000  0.0886673800000000  0.5886673800000000   0.5000000000000000  0.7500000000000000  0.8750000000000000   0.8750000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.1250000000000000  0.0000000000000000   0.2500000000000000  0.3750000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.6250000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.3750000000000000   0.3750000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.6250000000000000  0.5000000000000000   0.7500000000000000  0.8750000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.1250000000000000  0.0000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     2 0.000 0.000 0.000