# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b5a2c42-b47d-4906-9589-08781d597e43/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 Ca2GeO4 / Pnma (62) / materials id 560647](https://mdr.nims.go.jp/datasets/0cd2bb1b-4b73-426f-aab5-240281aa995b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca Ge O   1.0    11.3455826000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7436876000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2250257500000004 Ca Ge O   8   4  16Direct   0.7205883900000001  0.7500000000000000  0.0072578900000000   0.2794116100000000  0.2500000000000000  0.9927421100000000   0.7794116100000000  0.2500000000000000  0.5072578900000000   0.2205883900000000  0.7500000000000000  0.4927421100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0959015100000000  0.2500000000000000  0.4307786900000000   0.4040984900000000  0.7500000000000000  0.9307786900000000   0.9040984900000000  0.7500000000000000  0.5692213100000000   0.5959015100000000  0.2500000000000000  0.0692213100000000   0.5473657500000000  0.7500000000000000  0.7859871400000000   0.3360033900000000  0.5421675100000001  0.7819926500000001   0.8360033900000000  0.5421675100000001  0.7180073499999999   0.5927632700000001  0.2500000000000000  0.7340308200000000   0.0473657500000000  0.7500000000000000  0.7140128600000000   0.1639966100000000  0.4578324900000000  0.2819926500000000   0.6639966100000000  0.4578324900000000  0.2180073500000000   0.4072367300000000  0.7500000000000000  0.2659691800000000   0.3360033900000000  0.9578324900000000  0.7819926500000001   0.9072367300000000  0.7500000000000000  0.2340308200000000   0.4526342500000000  0.2500000000000000  0.2140128600000000   0.8360033900000000  0.9578324900000000  0.7180073499999999   0.6639966100000000  0.0421675100000000  0.2180073500000000   0.9526342500000000  0.2500000000000000  0.2859871400000000   0.1639966100000000  0.0421675100000000  0.2819926500000000   0.0927632700000000  0.2500000000000000  0.7659691800000000vasp-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     3     4 0.000 0.000 0.000