# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0367175e-a3a1-42c8-b2d7-20425c9c0766/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 Ba2As2S5 / Pca2_1 (29) / materials id 28134](https://mdr.nims.go.jp/datasets/d7ead69e-d4c0-4635-8fbb-abfb99c748f1) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 80S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 32As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 32Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 375.246300 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 S As Ba 1.0 17.2269145100000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.1463314199999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8339395700000001 S As Ba 40 16 16Direct 0.4261621700000000 0.2114936500000000 0.4766513700000000 0.5738378300000000 0.7885063500000000 0.9766513700000000 0.9261621700000000 0.7885063500000000 0.4766513700000000 0.0738378300000000 0.2114936500000000 0.9766513700000000 0.0377098100000000 0.9502926300000000 0.2064570100000000 0.9622901900000000 0.0497073700000000 0.7064570100000001 0.5377098100000000 0.0497073700000000 0.2064570100000000 0.4622901900000000 0.9502926300000000 0.7064570100000001 0.2868410900000000 0.9447329400000000 0.5985072200000000 0.7131589100000000 0.0552670600000000 0.0985072200000000 0.7868410900000000 0.0552670600000000 0.5985072200000000 0.2131589100000000 0.9447329400000000 0.0985072200000000 0.8827316600000000 0.2389385500000000 0.1571797000000000 0.1172683400000000 0.7610614500000000 0.6571796999999999 0.3827316600000000 0.7610614500000000 0.1571797000000000 0.6172683400000001 0.2389385500000000 0.6571796999999999 0.1959823100000000 0.2451284700000000 0.3811987400000000 0.1308792300000000 0.2348489500000000 0.6571448200000001 0.8040176900000000 0.7548715300000000 0.8811987400000000 0.3040176900000000 0.2451284700000000 0.8811987400000000 0.0036037800000000 0.5200775100000000 0.2410219000000000 0.9963962200000001 0.4799224900000000 0.7410219000000000 0.5036037799999999 0.4799224900000000 0.2410219000000000 0.4963962200000000 0.5200775100000000 0.7410219000000000 0.1808211000000000 0.7514564300000000 0.3524254800000000 0.8191789000000000 0.2485435700000000 0.8524254800000000 0.6808211000000000 0.2485435700000000 0.3524254800000000 0.3191789000000000 0.7514564300000000 0.8524254800000000 0.9480218000000000 0.2507975600000000 0.4297063100000000 0.0519782000000000 0.7492024400000000 0.9297063100000000 0.4480218000000000 0.7492024400000000 0.4297063100000000 0.5519782000000000 0.2507975600000000 0.9297063100000000 0.2444683100000000 0.5109412700000000 0.0745568500000000 0.7555316900000000 0.4890587300000000 0.5745568500000000 0.7444683100000000 0.4890587300000000 0.0745568500000000 0.2555316900000000 0.5109412700000000 0.5745568500000000 0.3691207700000000 0.2348489500000000 0.1571448200000000 0.6308792300000000 0.7651510500000001 0.6571448200000001 0.8691207700000000 0.7651510500000001 0.1571448200000000 0.6959823100000000 0.7548715300000000 0.3811987400000000 0.5057450299999999 0.2779391900000000 0.7515624400000001 0.4942549700000000 0.7220608100000000 0.2515624400000000 0.0057450300000000 0.7220608100000000 0.7515624400000001 0.9942549700000000 0.2779391900000000 0.2515624400000000 0.2408115000000000 0.2710990300000000 0.5619796500000001 0.7591885000000000 0.7289009700000000 0.0619796500000000 0.7408115000000000 0.7289009700000000 0.5619796500000001 0.2591885000000000 0.2710990300000000 0.0619796500000000 0.3700037100000000 0.7666311900000000 0.6782828800000000 0.6299962900000000 0.2333688100000000 0.1782828800000000 0.8700037100000000 0.2333688100000000 0.6782828800000000 0.1299962900000000 0.7666311900000000 0.1782828800000000 0.1258804400000000 0.1392435100000000 0.1422013900000000 0.8741195600000000 0.8607564900000000 0.6422013900000000 0.6258804400000000 0.8607564900000000 0.1422013900000000 0.3741195600000000 0.1392435100000000 0.6422013900000000 0.4270129200000000 0.0012869800000000 0.9779128700000000 0.5729870800000000 0.9987130200000000 0.4779128700000000 0.9270129200000000 0.9987130200000000 0.9779128700000000 0.0729870800000000 0.0012869800000000 0.4779128700000000 0.1754292200000000 0.4998366800000000 0.8247315500000000 0.8245707799999999 0.5001633200000000 0.3247315500000000 0.6754292200000001 0.5001633200000000 0.8247315500000000 0.3245707800000000 0.4998366800000000 0.3247315500000000 0.1783486100000000 0.9873863500000000 0.8330280100000000 0.8216513900000000 0.0126136500000000 0.3330280100000000 0.6783486100000000 0.0126136500000000 0.8330280100000000 0.3216513900000000 0.9873863500000000 0.3330280100000000 0.4244084000000000 0.5041891700000001 0.9900518500000000 0.5755916000000000 0.4958108300000000 0.4900518500000000 0.9244084000000000 0.4958108300000000 0.9900518500000000 0.0755916000000000 0.5041891700000001 0.4900518500000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 375.246300 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 1 2 2 0.000 0.000 0.000