# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a23dd08-2452-4d9f-a97d-bcaf78a54370/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 TiGeO3 / R-3 (148) / materials id 780260](https://mdr.nims.go.jp/datasets/e866c50f-4680-40a2-8d2f-66f2a487ed04)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</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 Ti Ge O   1.0     4.9824011500000003    0.0000000100000000    0.0000000000000000    -2.4912005800000001    4.3148859599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.5206733800000016 Ti Ge O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.1607254900000000   0.0000000000000000  0.0000000000000000  0.1726078500000000   0.3333333300000000  0.6666666700000000  0.4940588200000000   0.6666666700000000  0.3333333300000000  0.5059411800000000   0.0000000000000000  0.0000000000000000  0.8273921500000000   0.3333333300000000  0.6666666700000000  0.8392745100000000   0.3333333300000000  0.6666666700000000  0.2709528100000000   0.3333333300000000  0.6666666700000000  0.0623805200000000   0.0000000000000000  0.0000000000000000  0.6042861400000000   0.0000000000000000  0.0000000000000000  0.3957138600000000   0.6666666700000000  0.3333333300000000  0.9376194799999999   0.6666666700000000  0.3333333300000000  0.7290471900000000   0.6729201000000000  0.0085370800000000  0.2212083200000000   0.3356169700000000  0.3270799000000000  0.2212083200000000   0.9914629200000000  0.6643830300000000  0.2212083200000000   0.6752037399999999  0.6689503000000000  0.1121250200000000   0.3310497000000000  0.0062534300000000  0.1121250200000000   0.9937465700000000  0.3247962600000000  0.1121250200000000   0.3395867600000000  0.3418704100000000  0.5545416500000000   0.0022836400000000  0.6604132400000000  0.5545416500000000   0.6581295899999999  0.9977163600000000  0.5545416500000000   0.3418704100000000  0.0022836400000000  0.4454583500000000   0.9977163600000000  0.3395867600000000  0.4454583500000000   0.6604132400000000  0.6581295899999999  0.4454583500000000   0.0062534300000000  0.6752037399999999  0.8878749800000000   0.6689503000000000  0.9937465700000000  0.8878749800000000   0.3247962600000000  0.3310497000000000  0.8878749800000000   0.0085370800000000  0.3356169700000000  0.7787916800000000   0.6643830300000000  0.6729201000000000  0.7787916800000000   0.3270799000000000  0.9914629200000000  0.7787916800000000vasp-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     5     5     1 0.000 0.000 0.000