# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9812820-5942-4da1-b90c-ee7d3dc6cd11/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 CaGe2O5 / C2/c (15) / materials id 3707](https://mdr.nims.go.jp/datasets/f9d9fc6f-27b8-4237-a806-4dc10d052847)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ca Ge   1.0     6.5572874299999997    0.0000000000000000    0.0127248800000000     0.0000000000000000    8.7973378800000006    0.0000000000000000    -2.7341536000000000    0.0000000000000000    6.3246549099999996 O Ca Ge  20   4   8Direct   0.3927023000000000  0.7024692699999999  0.8985385100000000   0.6072976999999999  0.7024692699999999  0.6014614899999999   0.6072976999999999  0.2975307300000000  0.1014614900000000   0.3927023000000000  0.2975307300000000  0.3985385100000000   0.3076595200000000  0.0589163000000000  0.0711174600000000   0.6923404799999999  0.0589163000000000  0.4288825400000000   0.5000000000000000  0.4288688400000000  0.7500000000000000   0.5000000000000000  0.5711311600000000  0.2500000000000000   0.3076595200000000  0.9410837000000000  0.5711174600000000   0.6923404799999999  0.9410837000000000  0.9288825400000000   0.8927023000000001  0.2024692700000000  0.8985385100000000   0.1072977000000000  0.2024692700000000  0.6014614899999999   0.1072977000000000  0.7975307300000000  0.1014614900000000   0.8927023000000001  0.7975307300000000  0.3985385100000000   0.8076595200000000  0.5589162999999999  0.0711174600000000   0.1923404800000000  0.5589162999999999  0.4288825400000000   0.0000000000000000  0.9288688400000000  0.7500000000000000   0.0000000000000000  0.0711311600000000  0.2500000000000000   0.8076595200000000  0.4410837000000000  0.5711174600000000   0.1923404800000000  0.4410837000000000  0.9288825400000000   0.5000000000000000  0.1705925400000000  0.7500000000000000   0.5000000000000000  0.8294074600000000  0.2500000000000000   0.0000000000000000  0.6705925400000000  0.7500000000000000   0.0000000000000000  0.3294074600000000  0.2500000000000000   0.5000000000000000  0.1848217900000000  0.2500000000000000   0.5000000000000000  0.8151782100000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6848217900000000  0.2500000000000000   0.0000000000000000  0.3151782100000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     2     3 0.000 0.000 0.000