# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87971830-11c2-4e44-ae74-192784f77625/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 Yb3DySb3 / P2_13 (198) / materials id 675142](https://mdr.nims.go.jp/datasets/25e7ed09-065d-4b8a-a332-6fd9551458c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  12</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 = 223.689700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 223.689700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Yb Dy Sb   1.0     9.2165731799999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2165731799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2165731799999993 Yb Dy Sb  12   4  12Direct   0.3233373700000000  0.1766626300000000  0.8233373700000000   0.9305663900000000  0.9305663900000000  0.9305663900000000   0.6724987400000000  0.3275012600000000  0.8275012600000000   0.8233373700000000  0.3233373700000000  0.1766626300000000   0.1724987400000000  0.1724987400000000  0.1724987400000000   0.8275012600000000  0.6724987400000000  0.3275012600000000   0.4305663900000000  0.5694336099999999  0.0694336100000000   0.1766626300000000  0.8233373700000000  0.3233373700000000   0.3275012600000000  0.8275012600000000  0.6724987400000000   0.6766626300000000  0.6766626300000000  0.6766626300000000   0.0694336100000000  0.4305663900000000  0.5694336099999999   0.5694336099999999  0.0694336100000000  0.4305663900000000   0.5718125700000001  0.9281874300000000  0.0718125700000000   0.0718125700000000  0.5718125700000001  0.9281874300000000   0.4281874300000000  0.4281874300000000  0.4281874300000000   0.9281874300000000  0.0718125700000000  0.5718125700000001   0.3701987900000000  0.5009034400000000  0.7454738900000000   0.9990965600000000  0.2545261100000000  0.8701987900000000   0.7545261100000000  0.6298012100000000  0.0009034400000000   0.1298012100000000  0.4990965600000000  0.2454738900000000   0.4990965600000000  0.2454738900000000  0.1298012100000000   0.2545261100000000  0.8701987900000000  0.9990965600000000   0.8701987900000000  0.9990965600000000  0.2545261100000000   0.5009034400000000  0.7454738900000000  0.3701987900000000   0.2454738900000000  0.1298012100000000  0.4990965600000000   0.6298012100000000  0.0009034400000000  0.7545261100000000   0.0009034400000000  0.7545261100000000  0.6298012100000000   0.7454738900000000  0.3701987900000000  0.5009034400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 223.689700     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