# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb7860bd-13f1-486f-88cc-1b3cd9067f73/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 Dy2Ge2O7 / Pnma (62) / materials id 773011](https://mdr.nims.go.jp/datasets/02b2b00f-f64b-4fd2-90d9-7cd5af3ba548)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Dy Ge O   1.0    13.6920101699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2098306099999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2225730800000001 Dy Ge O   8   8  28Direct   0.8759445600000000  0.5161267600000000  0.3374132100000000   0.8759445600000000  0.9838732400000000  0.3374132100000000   0.6240554400000000  0.4838732400000000  0.8374132100000000   0.6240554400000000  0.0161267600000000  0.8374132100000000   0.3759445600000000  0.5161267600000000  0.1625867900000000   0.3759445600000000  0.9838732400000000  0.1625867900000000   0.1240554400000000  0.4838732400000000  0.6625867900000000   0.1240554400000000  0.0161267600000000  0.6625867900000000   0.9488185800000000  0.2500000000000000  0.8722324299999999   0.8127345800000000  0.7500000000000000  0.8740001100000000   0.6872654200000000  0.2500000000000000  0.3740001100000000   0.5511814200000000  0.7500000000000000  0.3722324300000000   0.4488185800000000  0.2500000000000000  0.6277675700000001   0.3127345800000000  0.7500000000000000  0.6259998900000000   0.1872654200000000  0.2500000000000000  0.1259998900000000   0.0511814200000000  0.7500000000000000  0.1277675700000000   0.9500701600000000  0.0667212700000000  0.7027453600000000   0.9500701600000000  0.4332787300000000  0.7027453600000000   0.9189883900000000  0.7500000000000000  0.0817546800000000   0.8900921800000000  0.2500000000000000  0.1697252700000000   0.8454550000000001  0.7500000000000000  0.5539613800000001   0.7624305800000000  0.5740662500000000  0.0077354400000000   0.7624305800000000  0.9259337500000000  0.0077354400000000   0.7375694200000000  0.4259337500000000  0.5077354400000000   0.7375694200000000  0.0740662500000000  0.5077354400000000   0.6545449999999999  0.2500000000000000  0.0539613800000000   0.6099078200000000  0.7500000000000000  0.6697252700000000   0.5810116100000000  0.2500000000000000  0.5817546800000000   0.5499298400000000  0.9332787300000001  0.2027453600000000   0.5499298400000000  0.5667212699999999  0.2027453600000000   0.4500701600000000  0.0667212700000000  0.7972546400000000   0.4500701600000000  0.4332787300000000  0.7972546400000000   0.4189883900000000  0.7500000000000000  0.4182453200000000   0.3900921800000000  0.2500000000000000  0.3302747300000000   0.3454550000000000  0.7500000000000000  0.9460386199999999   0.2624305800000000  0.5740662500000000  0.4922645600000000   0.2624305800000000  0.9259337500000000  0.4922645600000000   0.2375694200000000  0.4259337500000000  0.9922645600000000   0.2375694200000000  0.0740662500000000  0.9922645600000000   0.1545450000000000  0.2500000000000000  0.4460386200000000   0.1099078200000000  0.7500000000000000  0.8302747300000000   0.0810116100000000  0.2500000000000000  0.9182453200000000   0.0499298400000000  0.9332787300000001  0.2972546400000000   0.0499298400000000  0.5667212699999999  0.2972546400000000vasp-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     1     2     4 0.000 0.000 0.000