# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a81cc4f5-67be-4cf7-ae09-23ee05135bb4/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 / Pbam (55) / materials id 4279](https://mdr.nims.go.jp/datasets/53c311c9-9627-476d-a7bc-e61d5e30193d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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     7.3171323800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2966219900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7355228800000004 O Ca Ge  20   4   8Direct   0.8443268300000000  0.0734412800000000  0.0000000000000000   0.1556731700000000  0.9265587200000001  0.0000000000000000   0.3443268300000000  0.4265587200000000  0.0000000000000000   0.6556731700000000  0.5734412799999999  0.0000000000000000   0.3411052000000000  0.4443043000000000  0.5000000000000000   0.6588948000000000  0.5556957000000000  0.5000000000000000   0.8411052000000000  0.0556957000000000  0.5000000000000000   0.1588948000000000  0.9443043000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2095256900000000   0.0000000000000000  0.5000000000000000  0.7904743100000000   0.5000000000000000  0.0000000000000000  0.7904743100000000   0.0000000000000000  0.5000000000000000  0.2095256900000000   0.1068768300000000  0.2077839400000000  0.2422496200000000   0.8931231700000000  0.7922160600000000  0.2422496200000000   0.6068768300000000  0.2922160600000000  0.7577503800000001   0.3931231700000000  0.7077839400000000  0.7577503800000001   0.8931231700000000  0.7922160600000000  0.7577503800000001   0.1068768300000000  0.2077839400000000  0.7577503800000001   0.3931231700000000  0.7077839400000000  0.2422496200000000   0.6068768300000000  0.2922160600000000  0.2422496200000000   0.3651478900000000  0.1663427800000000  0.5000000000000000   0.6348521100000000  0.8336572200000000  0.5000000000000000   0.8651478900000000  0.3336572200000000  0.5000000000000000   0.1348521100000000  0.6663427800000000  0.5000000000000000   0.6083728300000000  0.1464033100000000  0.0000000000000000   0.3916271700000000  0.8535966900000000  0.0000000000000000   0.1083728300000000  0.3535966900000000  0.0000000000000000   0.8916271700000000  0.6464033100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2538766200000000   0.0000000000000000  0.0000000000000000  0.7461233800000000   0.5000000000000000  0.5000000000000000  0.7461233800000000   0.0000000000000000  0.0000000000000000  0.2538766200000000vasp-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