# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/530b3d79-5aba-4450-a2ce-1e6815c23a75/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 K6Ge2O7 / Pc (7) / materials id 5116](https://mdr.nims.go.jp/datasets/806d9c76-aa1a-40b6-a6a4-6e83d2b9e71e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     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>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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/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 O K Ge   1.0     6.5687603599999997    0.0000000000000000    0.0074011500000000     0.0000000000000000    9.1221092899999991    0.0000000000000000    -6.2855594899999998    0.0000000000000000    9.2744425699999997 O K Ge  14  12   4Direct   0.2454616000000000  0.3376519000000000  0.6969226800000000   0.5085066800000000  0.4537818600000000  0.4318592000000000   0.4976301100000000  0.2500497000000000  0.9963861400000000   0.4976301100000000  0.7499503000000001  0.4963861400000000   0.4876889000000000  0.9537480600000000  0.0606135300000000   0.4876889000000000  0.0462519400000000  0.5606135300000000   0.9473164000000001  0.0866362600000000  0.1244600600000000   0.9473164000000001  0.9133637400000000  0.6244600600000000   0.7508841800000000  0.1621299100000000  0.2957023300000000   0.7508841800000000  0.8378700900000000  0.7957023300000000   0.5085066800000000  0.5462181400000000  0.9318592000000000   0.0484655800000000  0.5862604100000000  0.3677365300000000   0.2454616000000000  0.6623481000000000  0.1969226800000000   0.0484655800000000  0.4137395900000000  0.8677365300000000   0.5947572200000000  0.4601837300000000  0.2167491000000000   0.4012825600000000  0.9602359100000000  0.2757410600000000   0.0452196000000000  0.1008265100000000  0.9202836800000000   0.0452196000000000  0.8991734900000000  0.4202836800000000   0.2048340300000000  0.2777087000000000  0.4526524900000000   0.2048340300000000  0.7222913000000000  0.9526524900000000   0.7913263600000000  0.2222878300000000  0.5398416900000000   0.7913263600000000  0.7777121700000000  0.0398416900000000   0.9508145700000000  0.3992696800000000  0.0721651100000000   0.9508145700000000  0.6007303200000000  0.5721651100000000   0.4012825600000000  0.0397640900000000  0.7757410600000000   0.5947572200000000  0.5398162700000000  0.7167490999999999   0.3125526400000000  0.6069893200000001  0.3652486700000000   0.6834595100000000  0.1070376700000000  0.1272377300000000   0.6834595100000000  0.8929623300000000  0.6272377300000000   0.3125526400000000  0.3930106800000000  0.8652486699999999vasp-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