# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e97ed88-751b-4cd0-9a3d-ab73e9305415/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 LaNb7O12 / P2_1/c (14) / materials id 29183](https://mdr.nims.go.jp/datasets/ac572dae-e887-4beb-953c-cccf722d1b5e) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 28Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 4La 138.90000000 11.00000000 PAW_PBE La 06Sep2000 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 Nb La 1.0 10.8151629800000002 0.0000000000000000 -0.0025909000000000 0.0000000000000000 9.2002681600000003 0.0000000000000000 -2.5724271100000000 0.0000000000000000 10.0368832999999995 O Nb La 48 28 4Direct 0.7188873000000000 0.2267379100000000 0.0788614600000000 0.2811127000000000 0.7267379100000000 0.4211385400000000 0.2811127000000000 0.7732620900000000 0.9211385400000001 0.7188873000000000 0.2732620900000000 0.5788614599999999 0.1532119000000000 0.2659213000000000 0.4543624300000000 0.8467880999999999 0.7659213000000000 0.0456375700000000 0.8467880999999999 0.7340787000000000 0.5456375700000000 0.1532119000000000 0.2340787000000000 0.9543624300000000 0.5867848700000000 0.2720442700000000 0.3140205400000000 0.4132151300000000 0.7720442700000000 0.1859794600000000 0.4132151300000000 0.7279557300000000 0.6859794600000000 0.5867848700000000 0.2279557300000000 0.8140205400000000 0.2918022200000000 0.2292425600000000 0.2199965500000000 0.7081977800000000 0.7292425600000000 0.2800034500000000 0.7081977800000000 0.7707574400000000 0.7800034499999999 0.2918022200000000 0.2707574400000000 0.7199965500000001 0.4243527400000000 0.2542641700000000 0.5190589100000000 0.5756472600000000 0.7542641700000000 0.9809410900000000 0.5756472600000000 0.7457358300000000 0.4809410900000000 0.4243527400000000 0.2457358300000000 0.0190589100000000 0.1379193200000000 0.7407142600000001 0.6219819900000000 0.8620806800000000 0.2407142600000000 0.8780180100000000 0.8620806800000000 0.2592857400000000 0.3780180100000000 0.1379193200000000 0.7592857399999999 0.1219819900000000 0.0042037300000000 0.2366371500000000 0.6821070400000000 0.9957962700000000 0.7366371500000000 0.8178929600000000 0.9957962700000000 0.7633628500000000 0.3178929600000000 0.0042037300000000 0.2633628500000000 0.1821070400000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5699945300000000 0.0006365500000000 0.6399297300000000 0.4300054700000000 0.5006365500000001 0.8600702700000000 0.4300054700000000 0.9993634500000000 0.3600702700000000 0.5699945300000000 0.4993634500000000 0.1399297300000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.1519211600000000 0.0078774700000000 0.7930336900000000 0.8480788400000000 0.5078774700000002 0.7069663100000000 0.8480788400000000 0.9921225299999999 0.2069663100000000 0.1519211600000000 0.4921225300000000 0.2930336900000000 0.8615644400000000 0.0030722400000000 0.7149368300000001 0.1384355600000000 0.5030722399999998 0.7850631700000000 0.1384355600000000 0.9969277600000001 0.2850631700000000 0.8615644400000000 0.4969277600000000 0.2149368300000000 0.4302284600000000 0.9982795400000000 0.8573670900000000 0.5697715400000001 0.4982795400000000 0.6426329100000000 0.5697715400000001 0.0017204600000000 0.1426329100000000 0.4302284600000000 0.5017204600000000 0.3573670900000000 0.4203738500000000 0.1199099600000000 0.6848273600000000 0.5796261500000000 0.6199099600000000 0.8151726400000000 0.5796261500000000 0.8800900400000000 0.3151726400000000 0.4203738500000000 0.3800900400000000 0.1848273600000000 0.2808177800000000 0.1168877800000000 0.4068884400000000 0.7191822200000000 0.6168877800000000 0.0931115600000000 0.7191822200000000 0.8831122200000000 0.5931115600000000 0.2808177800000000 0.3831122200000000 0.9068884400000000 0.1547431400000000 0.1268790700000000 0.6173738300000000 0.8452568600000000 0.6268790700000000 0.8826261700000000 0.8452568600000000 0.8731209300000000 0.3826261700000000 0.1547431400000000 0.3731209300000000 0.1173738300000000 0.5868858299999999 0.1345888000000000 0.4689586600000000 0.4131141700000000 0.6345888000000000 0.0310413400000000 0.4131141700000000 0.8654112000000000 0.5310413400000000 0.5868858299999999 0.3654112000000000 0.9689586600000000 0.1486933400000000 0.8718391300000000 0.4607416600000000 0.8513066600000000 0.3718391300000000 0.0392583400000000 0.8513066600000000 0.1281608700000000 0.5392583399999999 0.1486933400000000 0.6281608700000000 0.9607416600000001 0.7169611900000000 0.1236475100000000 0.2678727800000000 0.2830388100000000 0.6236475100000001 0.2321272200000000 0.2830388100000000 0.8763524900000000 0.7321272200000000 0.7169611900000000 0.3763524900000000 0.7678727800000000 0.0006266800000000 0.1135792700000000 0.8389174800000000 0.9993733200000000 0.6135792700000000 0.6610825200000000 0.9993733200000000 0.8864207300000000 0.1610825200000000 0.0006266800000000 0.3864207300000000 0.3389174800000000 0.3352046700000000 0.4843540600000000 0.5490965500000000 0.6647953300000000 0.9843540600000000 0.9509034500000000 0.6647953300000000 0.5156459400000000 0.4509034500000000 0.3352046700000000 0.0156459400000000 0.0490965500000000vasp-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 2 2 2 0.000 0.000 0.000