# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9944ec34-637f-4966-9043-38a1689b3459/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 Pr4(GeS4)3 / R3c (161) / materials id 542269](https://mdr.nims.go.jp/datasets/8392c6d0-424e-4e95-80fe-79b050f189e2)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Pr 140.90700000 11.00000000 PAW_PBE Pr_3 07Sep2000 18Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 72S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 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 Pr Ge S 1.0 19.2198609299999994 0.0000000000000000 0.0000000000000000 -9.6099304700000001 16.6448878299999983 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.9220096299999998 Pr Ge S 24 18 72Direct 0.0000000000000000 0.0000000000000000 0.9986068000000000 0.0000000000000000 0.0000000000000000 0.4986068000000000 0.3377188100000000 0.8998130200000000 0.8724589899999999 0.4335203200000000 0.1045724600000000 0.5391256600000001 0.2287608800000000 0.9956145300000000 0.2057923300000000 0.2287608800000000 0.2331463500000000 0.7057923300000000 0.4335203200000000 0.3289478600000000 0.0391256600000000 0.3377188100000000 0.4379057900000000 0.3724589900000000 0.6666666700000000 0.3333333300000000 0.3319401300000000 0.6666666700000000 0.3333333300000000 0.8319401300000000 0.0043854700000000 0.2331463500000000 0.2057923300000000 0.1001869800000000 0.4379057900000000 0.8724589899999999 0.8954275400000000 0.3289478600000000 0.5391256600000001 0.8954275400000000 0.5664796800000000 0.0391256600000000 0.1001869800000000 0.6622811900000001 0.3724589900000000 0.0043854700000000 0.7712391199999999 0.7057923300000000 0.3333333300000000 0.6666666700000000 0.6652734600000000 0.3333333300000000 0.6666666700000000 0.1652734600000000 0.6710521400000000 0.5664796800000000 0.5391256600000001 0.7668536500000001 0.7712391199999999 0.2057923300000000 0.5620942099999999 0.6622811900000001 0.8724589899999999 0.5620942099999999 0.8998130200000000 0.3724589900000000 0.7668536500000001 0.9956145300000000 0.7057923300000000 0.6710521400000000 0.1045724600000000 0.0391256600000000 0.1995636600000000 0.1867599500000000 0.1513401900000000 0.4799067200000000 0.3461370400000000 0.4846735300000000 0.3205296300000000 0.4671030100000000 0.8180068600000000 0.3205296300000000 0.8534266200000000 0.3180068600000000 0.4799067200000000 0.1337696800000000 0.9846735300000000 0.1995636600000000 0.0128037100000000 0.6513401900000000 0.8662303200000000 0.5200932800000000 0.4846735300000000 0.1465733800000000 0.6794703700000000 0.8180068600000000 0.9871962900000000 0.8004363400000000 0.1513401900000000 0.9871962900000000 0.1867599500000000 0.6513401900000000 0.1465733800000000 0.4671030100000000 0.3180068600000000 0.8662303200000000 0.3461370400000000 0.9846735300000000 0.5328969900000000 0.8534266200000000 0.8180068600000000 0.8132400500000000 0.0128037100000000 0.1513401900000000 0.6538629600000000 0.1337696800000000 0.4846735300000000 0.6538629600000000 0.5200932800000000 0.9846735300000000 0.8132400500000000 0.8004363400000000 0.6513401900000000 0.5328969900000000 0.6794703700000000 0.3180068600000000 0.4889461000000000 0.0449250000000000 0.8231489400000001 0.2884083300000000 0.1106877600000000 0.4898156100000000 0.2226455700000000 0.8443872299999999 0.1564822800000000 0.2226455700000000 0.3782583400000000 0.6564822800000000 0.2884083300000000 0.1777205700000000 0.9898156100000000 0.4889461000000000 0.4440211000000000 0.3231489400000000 0.1240582700000000 0.0613019600000000 0.2498789700000000 0.2720313700000000 0.7294229800000001 0.9165456300000000 0.6039103600000000 0.2092750600000000 0.5832123000000000 0.6039103600000000 0.3946352900000000 0.0832123000000000 0.2720313700000000 0.5426084000000000 0.4165456300000000 0.1240582700000000 0.0627563100000000 0.7498789699999999 0.1122383600000000 0.2003233500000000 0.9932018100000000 0.4663433100000000 0.2452483200000000 0.3265351400000000 0.4214183400000000 0.5544283100000000 0.6598684800000000 0.4214183400000000 0.8669900200000000 0.1598684800000000 0.4663433100000000 0.2210949800000000 0.8265351400000001 0.1122383600000000 0.9119149900000000 0.4932018100000000 0.3960423700000000 0.0558972000000000 0.1842688200000000 0.2774361300000000 0.0068118300000000 0.8509354900000000 0.3265215000000000 0.9372909700000001 0.5176021600000000 0.3265215000000000 0.3892305300000000 0.0176021600000000 0.2774361300000000 0.2706243000000000 0.3509354900000000 0.3960423700000000 0.3401451700000000 0.6842688200000000 0.1556127700000000 0.3782583400000000 0.1564822800000000 0.9550750000000000 0.4440211000000000 0.8231489400000001 0.8893122400000000 0.1777205700000000 0.4898156100000000 0.8893122400000000 0.7115916700000000 0.9898156100000000 0.9550750000000000 0.5110538999999998 0.3231489400000000 0.1556127700000000 0.7773544300000000 0.6564822800000000 0.7907249400000000 0.3946352900000000 0.5832123000000000 0.9386980400000000 0.0627563100000000 0.2498789700000000 0.2705770200000000 0.5426084000000000 0.9165456300000000 0.2705770200000000 0.7279686300000000 0.4165456300000000 0.9386980400000000 0.8759417300000000 0.7498789699999999 0.7907249400000000 0.3960896400000000 0.0832123000000000 0.7789050200000001 0.5336566899999999 0.3265351400000000 0.1330099800000000 0.5785816600000000 0.6598684800000000 0.0880850100000000 0.8877616400000000 0.9932018100000000 0.0880850100000000 0.2003233500000000 0.4932018100000000 0.1330099800000000 0.5544283100000000 0.1598684800000000 0.7789050200000001 0.2452483200000000 0.8265351400000001 0.0627090300000000 0.3892305300000000 0.5176021600000000 0.9441028000000000 0.3401451700000000 0.1842688200000000 0.9931881700000000 0.2706243000000000 0.8509354900000000 0.9931881700000000 0.7225638700000000 0.3509354900000000 0.9441028000000000 0.6039576300000000 0.6842688200000000 0.0627090300000000 0.6734785000000000 0.0176021600000000 0.8222794300000000 0.7115916700000000 0.4898156100000000 0.6217416600000000 0.7773544300000000 0.1564822800000000 0.5559788999999999 0.5110538999999998 0.8231489400000001 0.5559788999999999 0.0449250000000000 0.3231489400000000 0.6217416600000000 0.8443872299999999 0.6564822800000000 0.8222794300000000 0.1106877600000000 0.9898156100000000 0.4573916000000000 0.7279686300000000 0.9165456300000000 0.6053647099999999 0.3960896400000000 0.5832123000000000 0.9372436900000000 0.8759417300000000 0.2498789700000000 0.9372436900000000 0.0613019600000000 0.7498789699999999 0.6053647099999999 0.2092750600000000 0.0832123000000000 0.4573916000000000 0.7294229800000001 0.4165456300000000 0.4455716900000000 0.8669900200000000 0.6598684800000000 0.7996766500000000 0.9119149900000000 0.9932018100000000 0.7547516800000000 0.2210949800000000 0.3265351400000000 0.7547516800000000 0.5336566899999999 0.8265351400000001 0.7996766500000000 0.8877616400000000 0.4932018100000000 0.4455716900000000 0.5785816600000000 0.1598684800000000 0.7293757000000001 0.7225638700000000 0.8509354900000000 0.6107694699999999 0.6734785000000000 0.5176021600000000 0.6598548300000000 0.6039576300000000 0.1842688200000000 0.6598548300000000 0.0558972000000000 0.6842688200000000 0.6107694699999999 0.9372909700000001 0.0176021600000000 0.7293757000000001 0.0068118300000000 0.3509354900000000vasp-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 1 1 2 0.000 0.000 0.000