# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a036e6a1-154d-4d00-9e4c-97652750de97/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 Sc2Cd3(GeO4)3 / Ia-3d (230) / materials id 13771](https://mdr.nims.go.jp/datasets/7743a4c6-58ee-4d23-a66b-149796e04289)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Sc Ge Cd   1.0    12.4703723800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4703723800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4703723800000006 O Sc Ge Cd  96  16  24  24Direct   0.5336735300000000  0.5531329000000000  0.1553142000000000   0.1553142000000000  0.4663264700000000  0.9468671000000000   0.5531329000000000  0.8446857999999999  0.9663264700000000   0.5336735300000000  0.4468671000000000  0.3446858000000000   0.7163264700000000  0.0946858000000000  0.6968671000000000   0.3446858000000000  0.5336735300000000  0.4468671000000000   0.2836735300000000  0.5946857999999999  0.8031329000000000   0.4468671000000000  0.3446858000000000  0.5336735300000000   0.2836735300000000  0.4053142000000000  0.6968671000000000   0.3031329000000000  0.2163264700000000  0.4053142000000000   0.4053142000000000  0.3031329000000000  0.2163264700000000   0.0946858000000000  0.6968671000000000  0.7163264700000000   0.8031329000000000  0.2836735300000000  0.5946857999999999   0.4053142000000000  0.6968671000000000  0.2836735300000000   0.6968671000000000  0.7163264700000000  0.0946858000000000   0.5946857999999999  0.8031329000000000  0.2836735300000000   0.6968671000000000  0.2836735300000000  0.4053142000000000   0.4663264700000000  0.9468671000000000  0.1553142000000000   0.9663264700000000  0.5531329000000000  0.8446857999999999   0.7163264700000000  0.5946857999999999  0.3031329000000000   0.8446857999999999  0.9663264700000000  0.5531329000000000   0.5531329000000000  0.1553142000000000  0.5336735300000000   0.9468671000000000  0.1553142000000000  0.4663264700000000   0.2163264700000000  0.4053142000000000  0.3031329000000000   0.4663264700000000  0.4468671000000000  0.8446857999999999   0.8446857999999999  0.5336735300000000  0.0531329000000000   0.4468671000000000  0.1553142000000000  0.0336735300000000   0.4663264700000000  0.5531329000000000  0.6553142000000001   0.2836735300000000  0.9053142000000000  0.3031329000000000   0.6553142000000001  0.4663264700000000  0.5531329000000000   0.7163264700000000  0.4053142000000000  0.1968671000000000   0.5531329000000000  0.6553142000000001  0.4663264700000000   0.7836735300000000  0.5946857999999999  0.6968671000000000   0.0531329000000000  0.8446857999999999  0.5336735300000000   0.4468671000000000  0.8446857999999999  0.4663264700000000   0.8446857999999999  0.4663264700000000  0.4468671000000000   0.1553142000000000  0.0336735300000000  0.4468671000000000   0.0336735300000000  0.4468671000000000  0.1553142000000000   0.5336735300000000  0.0531329000000000  0.8446857999999999   0.3031329000000000  0.7163264700000000  0.5946857999999999   0.4053142000000000  0.1968671000000000  0.7163264700000000   0.3031329000000000  0.2836735300000000  0.9053142000000000   0.5946857999999999  0.3031329000000000  0.7163264700000000   0.1968671000000000  0.7163264700000000  0.4053142000000000   0.9053142000000000  0.3031329000000000  0.2836735300000000   0.5946857999999999  0.6968671000000000  0.7836735300000000   0.6968671000000000  0.7836735300000000  0.5946857999999999   0.1553142000000000  0.5336735300000000  0.5531329000000000   0.0336735300000000  0.0531329000000000  0.6553142000000001   0.6553142000000001  0.9663264700000000  0.4468671000000000   0.0531329000000000  0.3446858000000000  0.4663264700000000   0.0336735300000000  0.9468671000000000  0.8446857999999999   0.2163264700000000  0.5946857999999999  0.1968671000000000   0.8446857999999999  0.0336735300000000  0.9468671000000000   0.7836735300000000  0.0946858000000000  0.3031329000000000   0.9468671000000000  0.8446857999999999  0.0336735300000000   0.7836735300000000  0.9053142000000000  0.1968671000000000   0.8031329000000000  0.7163264700000000  0.9053142000000000   0.9053142000000000  0.8031329000000000  0.7163264700000000   0.5946857999999999  0.1968671000000000  0.2163264700000000   0.3031329000000000  0.7836735300000000  0.0946858000000000   0.9053142000000000  0.1968671000000000  0.7836735300000000   0.1968671000000000  0.2163264700000000  0.5946857999999999   0.0946858000000000  0.3031329000000000  0.7836735300000000   0.1968671000000000  0.7836735300000000  0.9053142000000000   0.9663264700000000  0.4468671000000000  0.6553142000000001   0.4663264700000000  0.0531329000000000  0.3446858000000000   0.2163264700000000  0.0946858000000000  0.8031329000000000   0.3446858000000000  0.4663264700000000  0.0531329000000000   0.0531329000000000  0.6553142000000001  0.0336735300000000   0.4468671000000000  0.6553142000000001  0.9663264700000000   0.7163264700000000  0.9053142000000000  0.8031329000000000   0.9663264700000000  0.9468671000000000  0.3446858000000000   0.3446858000000000  0.0336735300000000  0.5531329000000000   0.9468671000000000  0.6553142000000001  0.5336735300000000   0.9663264700000000  0.0531329000000000  0.1553142000000000   0.7836735300000000  0.4053142000000000  0.8031329000000000   0.1553142000000000  0.9663264700000000  0.0531329000000000   0.2163264700000000  0.9053142000000000  0.6968671000000000   0.0531329000000000  0.1553142000000000  0.9663264700000000   0.2836735300000000  0.0946858000000000  0.1968671000000000   0.5531329000000000  0.3446858000000000  0.0336735300000000   0.9468671000000000  0.3446858000000000  0.9663264700000000   0.3446858000000000  0.9663264700000000  0.9468671000000000   0.6553142000000001  0.5336735300000000  0.9468671000000000   0.5336735300000000  0.9468671000000000  0.6553142000000001   0.0336735300000000  0.5531329000000000  0.3446858000000000   0.8031329000000000  0.2163264700000000  0.0946858000000000   0.9053142000000000  0.6968671000000000  0.2163264700000000   0.8031329000000000  0.7836735300000000  0.4053142000000000   0.0946858000000000  0.8031329000000000  0.2163264700000000   0.6968671000000000  0.2163264700000000  0.9053142000000000   0.4053142000000000  0.8031329000000000  0.7836735300000000   0.0946858000000000  0.1968671000000000  0.2836735300000000   0.1968671000000000  0.2836735300000000  0.0946858000000000   0.6553142000000001  0.0336735300000000  0.0531329000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3750000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.3750000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.3750000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.6250000000000000  0.5000000000000000   0.6250000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.6250000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.3750000000000000  0.0000000000000000   0.7500000000000000  0.3750000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.3750000000000000   0.6250000000000000  0.0000000000000000  0.7500000000000000   0.8750000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.8750000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.8750000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.1250000000000000  0.0000000000000000   0.1250000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.1250000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.8750000000000000  0.5000000000000000   0.2500000000000000  0.8750000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.8750000000000000   0.1250000000000000  0.5000000000000000  0.2500000000000000   0.1250000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.1250000000000000  0.5000000000000000   0.2500000000000000  0.3750000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.3750000000000000   0.5000000000000000  0.7500000000000000  0.1250000000000000   0.3750000000000000  0.5000000000000000  0.2500000000000000   0.8750000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.8750000000000000  0.5000000000000000   0.7500000000000000  0.6250000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.5000000000000000  0.2500000000000000  0.8750000000000000   0.6250000000000000  0.5000000000000000  0.7500000000000000   0.6250000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.6250000000000000  0.0000000000000000   0.7500000000000000  0.8750000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.8750000000000000   0.0000000000000000  0.2500000000000000  0.6250000000000000   0.8750000000000000  0.0000000000000000  0.7500000000000000   0.3750000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.3750000000000000  0.0000000000000000   0.2500000000000000  0.1250000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.0000000000000000  0.7500000000000000  0.3750000000000000   0.1250000000000000  0.0000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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