# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8c89921-68cf-4c8f-afb3-50cdc5f1889e/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 Zr3Ni3Sb4 / I-43d (220) / materials id 17926](https://mdr.nims.go.jp/datasets/6cef7af5-81a9-4b80-9b0f-405783259c49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</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 = 478.381800     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 Ni Zr Sb   1.0     9.0124990900000004    0.0000000000000000   -0.0000000000000000     0.0000000000000000    9.0124990900000004   -0.0000000000000000    -0.0000000000000000    0.0000000000000000    9.0124990900000004 Ni Zr Sb  12  12  16Direct   0.1250000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.1250000000000000  0.5000000000000000   0.3750000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.3750000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.8750000000000000  0.0000000000000000   0.6250000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.6250000000000000  0.0000000000000000   0.8750000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.8750000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.3750000000000000  0.5000000000000000   0.2500000000000000  0.3750000000000000  0.0000000000000000   0.1250000000000000  0.0000000000000000  0.7500000000000000   0.3750000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.8750000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.6250000000000000  0.5000000000000000   0.7500000000000000  0.8750000000000000  0.5000000000000000   0.6250000000000000  0.5000000000000000  0.2500000000000000   0.8750000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.3750000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.1250000000000000  0.0000000000000000   0.8324680900000000  0.8324680900000000  0.8324680900000000   0.4175319100000000  0.0824680900000000  0.9175319100000000   0.8324680900000000  0.1675319100000000  0.6675319100000000   0.1675319100000000  0.6675319100000000  0.8324680900000000   0.0824680900000000  0.9175319100000000  0.4175319100000000   0.4175319100000000  0.9175319100000000  0.5824680900000000   0.5824680900000000  0.5824680900000000  0.5824680900000000   0.1675319100000000  0.3324680900000000  0.6675319100000000   0.3324680900000000  0.3324680900000000  0.3324680900000000   0.9175319100000000  0.5824680900000000  0.4175319100000000   0.3324680900000000  0.6675319100000000  0.1675319100000000   0.6675319100000000  0.1675319100000000  0.3324680900000000   0.5824680900000000  0.4175319100000000  0.9175319100000000   0.9175319100000000  0.4175319100000000  0.0824680900000000   0.0824680900000000  0.0824680900000000  0.0824680900000000   0.6675319100000000  0.8324680900000000  0.1675319100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 478.381800     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