# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a5f9c12-88d1-44c8-9006-8855cdb06ff3/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 Sr3(GeAs2)2 / P2_1/c (14) / materials id 17504](https://mdr.nims.go.jp/datasets/2ac77900-e5b4-4c34-8f14-5a487a9de5f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ge As Sr   1.0     7.5812511699999998    0.0000000000000000    0.0101487000000000     0.0000000000000000   18.3838441900000014    0.0000000000000000    -2.7602981299999998    0.0000000000000000    6.9021420700000000 Ge As Sr   8  16  12Direct   0.7114347100000000  0.6279835300000001  0.5280208199999998   0.2885652900000000  0.1279835300000000  0.9719791800000001   0.7114347100000000  0.8720164699999999  0.0280208200000000   0.2885652900000000  0.3720164700000000  0.4719791800000000   0.8140426600000000  0.7596820300000000  0.9141246700000000   0.1859573400000000  0.2596820300000000  0.5858753300000000   0.1859573400000000  0.2403179700000000  0.0858753300000000   0.8140426600000000  0.7403179700000000  0.4141246700000000   0.5383443999999999  0.8140427700000000  0.2195003000000000   0.4616556000000000  0.3140427700000000  0.2804997000000000   0.4616556000000000  0.1859572300000000  0.7804997000000000   0.5383443999999999  0.6859572300000000  0.7195003000000000   0.5071287500000000  0.9402916200000000  0.7516860800000000   0.4928712500000000  0.4402916200000000  0.7483139200000000   0.4928712500000000  0.0597083800000000  0.2483139200000000   0.5071287500000000  0.5597083800000000  0.2516860800000000   0.9970012700000001  0.9323119600000001  0.2416185600000000   0.0029987300000000  0.4323119600000000  0.2583814400000000   0.9970012700000001  0.5676880399999999  0.7416185600000000   0.0029987300000000  0.0676880400000000  0.7583814400000000   0.0023303400000000  0.8021947200000000  0.7232465000000000   0.9976696600000000  0.3021947200000000  0.7767535000000000   0.9976696600000000  0.1978052800000000  0.2767535000000000   0.0023303400000000  0.6978052800000001  0.2232465000000000   0.2815808500000000  0.6844250800000000  0.9879495900000000   0.7184191500000000  0.1844250800000000  0.5120504100000001   0.7184191500000000  0.3155749200000000  0.0120504100000000   0.2815808500000000  0.8155749200000000  0.4879495900000000   0.7606757300000000  0.5597517500000000  0.0024898600000000   0.2393242700000000  0.0597517500000000  0.4975101400000000   0.2393242700000000  0.4402482500000000  0.9975101400000000   0.7606757300000000  0.9402482500000000  0.5024898600000001   0.2446186200000000  0.5625299699999999  0.4881440900000000   0.7553813800000000  0.0625299700000000  0.0118559100000000   0.7553813800000000  0.4374700300000000  0.5118559100000000   0.2446186200000000  0.9374700300000000  0.9881440900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     3 0.000 0.000 0.000