# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dcba6771-1f50-4dbf-a6cb-948266013cb1/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 Er2Ge2O7 / P4_12_12 (92) / materials id 13643](https://mdr.nims.go.jp/datasets/6cc986cc-98cf-4589-a13a-3f9941c772af)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 Ge Er   1.0     6.7456266400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7456266400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2734174399999993 O Ge Er  28   8   8Direct   0.8561268100000000  0.3213446900000000  0.9562045500000000   0.1438731900000000  0.6786553100000000  0.4562045500000000   0.3213446900000000  0.8561268100000000  0.0437954500000000   0.8213446900000000  0.6438731900000000  0.7062045500000000   0.1786553100000000  0.3561268100000000  0.2062045500000000   0.6438731900000000  0.8213446900000000  0.2937954500000000   0.3561268100000000  0.1786553100000000  0.7937954500000000   0.6786553100000000  0.1438731900000000  0.5437954500000000   0.6623822900000000  0.9332133300000000  0.9290535100000000   0.3376177100000000  0.0667866700000000  0.4290535100000000   0.9332133300000000  0.6623822900000000  0.0709464900000000   0.4332133300000000  0.8376177100000000  0.6790535100000000   0.5667866699999999  0.1623822900000000  0.1790535100000000   0.8376177100000000  0.4332133300000000  0.3209464900000000   0.1623822900000000  0.5667866699999999  0.8209464900000000   0.0667866700000000  0.3376177100000000  0.5709464900000000   0.8029603100000000  0.1970396900000000  0.7500000000000000   0.3029603100000000  0.3029603100000000  0.0000000000000000   0.6970396900000000  0.6970396900000000  0.5000000000000000   0.1970396900000000  0.8029603100000000  0.2500000000000000   0.0790221000000000  0.9644858800000000  0.6209866900000001   0.5355141200000000  0.5790221000000000  0.8709866900000001   0.4644858800000000  0.4209779000000000  0.3709866900000000   0.5790221000000000  0.5355141200000000  0.1290133100000000   0.4209779000000000  0.4644858800000000  0.6290133099999999   0.9209779000000000  0.0355141200000000  0.1209866900000000   0.9644858800000000  0.0790221000000000  0.3790133100000000   0.0355141200000000  0.9209779000000000  0.8790133100000000   0.8498158000000000  0.1007313600000000  0.8821215600000000   0.1501842000000000  0.8992686400000000  0.3821215600000000   0.1007313600000000  0.8498158000000000  0.1178784400000000   0.6007313599999999  0.6501842000000000  0.6321215600000001   0.3992686400000000  0.3498158000000000  0.1321215600000000   0.6501842000000000  0.6007313599999999  0.3678784400000000   0.3498158000000000  0.3992686400000000  0.8678784400000000   0.8992686400000000  0.1501842000000000  0.6178784399999999   0.6449628400000000  0.1275710200000000  0.3641535600000000   0.3550371600000000  0.8724289800000000  0.8641535600000000   0.1275710200000000  0.6449628400000000  0.6358464400000000   0.6275710200000000  0.8550371600000000  0.1141535600000000   0.3724289800000000  0.1449628400000000  0.6141535600000000   0.8550371600000000  0.6275710200000000  0.8858464400000000   0.1449628400000000  0.3724289800000000  0.3858464400000000   0.8724289800000000  0.3550371600000000  0.1358464400000000vasp-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     3     2 0.000 0.000 0.000