# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4749aa66-a95b-47eb-b3bb-0ff977e15076/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 Y2GeO5 / Pnma (62) / materials id 768814](https://mdr.nims.go.jp/datasets/19cc4e8a-ebe0-4dc4-bf52-7dd8a1e05057)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  12</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  60</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 Y Ge O   1.0    10.2297219800000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6823519600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9823495399999995 Y Ge O   8   4  20Direct   0.8918682500000000  0.2500000000000000  0.2202075200000000   0.8641649200000000  0.2500000000000000  0.5555096100000000   0.6358350800000000  0.7500000000000000  0.0555096100000000   0.6081317500000001  0.7500000000000000  0.7202075200000000   0.3918682500000000  0.2500000000000000  0.2797924800000000   0.3641649200000000  0.2500000000000000  0.9444903900000000   0.1358350800000000  0.7500000000000000  0.4444903900000000   0.1081317500000000  0.7500000000000000  0.7797924800000000   0.8230685799999999  0.2500000000000000  0.8778440300000000   0.6769314200000001  0.7500000000000000  0.3778440300000000   0.3230685800000000  0.2500000000000000  0.6221559700000000   0.1769314200000000  0.7500000000000000  0.1221559700000000   0.9914786100000000  0.7500000000000000  0.6045091700000000   0.9898113300000000  0.2500000000000000  0.8432030699999999   0.7763451500000000  0.2500000000000000  0.0369643200000000   0.7667435900000000  0.7500000000000000  0.8801641600000000   0.7600528700000000  0.7500000000000000  0.2300274600000000   0.7399471300000000  0.2500000000000000  0.7300274600000001   0.7332564100000001  0.2500000000000000  0.3801641600000000   0.7236548500000000  0.7500000000000000  0.5369643200000001   0.5101886700000000  0.7500000000000000  0.3432030700000000   0.5085213900000001  0.2500000000000000  0.1045091700000000   0.4914786100000000  0.7500000000000000  0.8954908300000000   0.4898113300000000  0.2500000000000000  0.6567969300000001   0.2763451500000000  0.2500000000000000  0.4630356800000000   0.2667435900000000  0.7500000000000000  0.6198358400000000   0.2600528700000000  0.7500000000000000  0.2699725400000000   0.2399471300000000  0.2500000000000000  0.7699725400000000   0.2332564100000000  0.2500000000000000  0.1198358400000000   0.2236548500000000  0.7500000000000000  0.9630356799999999   0.0101886700000000  0.7500000000000000  0.1567969300000000   0.0085213900000000  0.2500000000000000  0.3954908300000000vasp-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     5     2 0.000 0.000 0.000