# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99d78763-4b00-4181-ae57-7c547bdf6575/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 Al2Ge2O7 / C2/c (15) / materials id 9751](https://mdr.nims.go.jp/datasets/d04a3adc-b1cd-484e-90c0-af7a98c90ace)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>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 Al Ge   1.0     7.1770689499999998    0.0000000000000000   -0.0043059300000000     0.0000000000000000    7.7614376399999996    0.0000000000000000    -3.4170310800000001    0.0000000000000000    9.1164451000000000 O Al Ge  28   8   8Direct   0.2894521100000000  0.7281476400000000  0.6283889200000000   0.7105478900000000  0.7281476400000000  0.8716110800000000   0.7105478900000000  0.2718523600000000  0.3716110800000000   0.2894521100000000  0.2718523600000000  0.1283889200000000   0.3987804700000000  0.9175445000000000  0.8975200900000000   0.6012195300000001  0.9175445000000000  0.6024799100000000   0.6012195300000001  0.0824555000000000  0.1024799100000000   0.3987804700000000  0.0824555000000000  0.3975200900000000   0.5000000000000000  0.6633843900000000  0.2500000000000000   0.5000000000000000  0.3366156100000000  0.7500000000000000   0.7878586200000000  0.9318033600000000  0.3979194800000000   0.2121413800000000  0.9318033600000000  0.1020805200000000   0.2121413800000000  0.0681966400000000  0.6020805200000000   0.7878586200000000  0.0681966400000000  0.8979194800000000   0.7894521100000000  0.2281476400000000  0.6283889200000000   0.2105478900000000  0.2281476400000000  0.8716110800000000   0.2105478900000000  0.7718523600000000  0.3716110800000000   0.7894521100000000  0.7718523600000000  0.1283889200000000   0.8987804699999999  0.4175445000000000  0.8975200900000000   0.1012195300000000  0.4175445000000000  0.6024799100000000   0.1012195300000000  0.5824555000000000  0.1024799100000000   0.8987804699999999  0.5824555000000000  0.3975200900000000   0.0000000000000000  0.1633843900000000  0.2500000000000000   0.0000000000000000  0.8366156100000000  0.7500000000000000   0.2878586200000000  0.4318033600000000  0.3979194800000000   0.7121413800000000  0.4318033600000000  0.1020805200000000   0.7121413800000000  0.5681966400000000  0.6020805200000000   0.2878586200000000  0.5681966400000000  0.8979194800000000   0.3290975700000000  0.9234443500000000  0.5213528599999999   0.6709024299999999  0.9234443500000000  0.9786471400000000   0.6709024299999999  0.0765556500000000  0.4786471400000000   0.3290975700000000  0.0765556500000000  0.0213528600000000   0.8290975700000001  0.4234443500000000  0.5213528599999999   0.1709024300000000  0.4234443500000000  0.9786471400000000   0.1709024300000000  0.5765556500000000  0.4786471400000000   0.8290975700000001  0.5765556500000000  0.0213528600000000   0.7401131300000000  0.2517594100000000  0.7943059500000000   0.2598868700000000  0.2517594100000000  0.7056940500000000   0.2598868700000000  0.7482405900000000  0.2056940500000000   0.7401131300000000  0.7482405900000000  0.2943059500000000   0.2401131300000000  0.7517594100000000  0.7943059500000000   0.7598868700000000  0.7517594100000000  0.7056940500000000   0.7598868700000000  0.2482405900000000  0.2056940500000000   0.2401131300000000  0.2482405900000000  0.2943059500000000vasp-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