# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fcc4ef9e-b2f8-4734-b1f4-9fb1229ce60f/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 Ag5GeO4 / P2_1/c (14) / materials id 5563](https://mdr.nims.go.jp/datasets/aae076e5-2ad1-4c5f-8999-6015d7480a8f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  40</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 Ag   1.0     6.4223661300000003    0.0000000000000000    0.0293360300000000     0.0000000000000000    9.8096137300000006    0.0000000000000000    -6.2142584500000000    0.0000000000000000    8.9621723000000006 O Ge Ag  16   4  20Direct   0.2813636100000000  0.5653097300000001  0.7778211900000001   0.7186363900000000  0.0653097300000000  0.7221788099999999   0.7186363900000000  0.4346902700000000  0.2221788100000000   0.2813636100000000  0.9346902700000000  0.2778211900000000   0.5764102400000000  0.7107327900000000  0.0908940200000000   0.4235897600000000  0.2107327900000000  0.4091059800000000   0.4235897600000000  0.2892672100000000  0.9091059800000000   0.5764102400000000  0.7892672100000000  0.5908940200000000   0.0698175500000000  0.6556917400000000  0.3603220500000000   0.6104449000000001  0.8583396900000000  0.8606095499999999   0.9301824500000000  0.1556917400000000  0.1396779500000000   0.0698175500000000  0.8443082600000000  0.8603220499999999   0.6104449000000001  0.6416603100000000  0.3606095500000000   0.3895551000000000  0.1416603100000000  0.1393904500000000   0.3895551000000000  0.3583396900000000  0.6393904500000001   0.9301824500000000  0.3443082600000000  0.6396779500000001   0.7450713099999999  0.6130338300000000  0.2576682400000000   0.2549286900000000  0.1130338300000000  0.2423317600000000   0.2549286900000000  0.3869661700000000  0.7423317600000000   0.7450713099999999  0.8869661700000000  0.7576682400000000   0.4328396600000000  0.5817514100000001  0.5896161100000000   0.5671603400000000  0.0817514100000000  0.9103838900000000   0.5671603400000000  0.4182485900000000  0.4103838900000000   0.4328396600000000  0.9182485900000000  0.0896161100000000   0.8986865500000000  0.6447619300000000  0.6206897400000000   0.1013134500000000  0.1447619300000000  0.8793102600000000   0.1013134500000000  0.3552380700000000  0.3793102600000000   0.8986865500000000  0.8552380700000000  0.1206897400000000   0.1729848400000000  0.5936643600000000  0.1985802400000000   0.8270151600000000  0.0936643600000000  0.3014197600000000   0.8270151600000000  0.4063356400000000  0.8014197600000000   0.1729848400000000  0.9063356400000000  0.6985802400000001   0.7011201600000000  0.6222984200000000  0.9225909900000000   0.2988798400000000  0.1222984200000000  0.5774090100000000   0.2988798400000000  0.3777015800000000  0.0774090100000000   0.7011201600000000  0.8777015800000000  0.4225909900000000   0.1519160900000000  0.6248969400000000  0.9422696100000000   0.8480839099999999  0.1248969400000000  0.5577303900000000   0.8480839099999999  0.3751030600000000  0.0577303900000000   0.1519160900000000  0.8751030600000000  0.4422696100000000vasp-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     4     2     2 0.000 0.000 0.000