# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68a97bc4-7093-4a0f-8de0-2edd01d4f324/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 Ca3(AlN2)2 / P2_12_12_1 (19) / materials id 29820](https://mdr.nims.go.jp/datasets/e843e396-44aa-44e6-ae31-7518dc3743a8) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 64N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 32Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 48Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 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 N Al Ca 1.0 5.7914923500000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.6426862599999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.7676367499999994 N Al Ca 32 16 24Direct 0.3812223400000000 0.3669141900000000 0.3275189600000000 0.8812223400000000 0.1330858100000000 0.6724810400000000 0.6187776600000000 0.8669141900000000 0.1724810400000000 0.1187776600000000 0.6330858100000001 0.8275189600000000 0.4728717500000000 0.2072132400000000 0.1708650500000000 0.9728717500000000 0.2927867600000000 0.8291349500000000 0.5271282500000001 0.7072132400000000 0.3291349500000000 0.0271282500000000 0.7927867600000000 0.6708650500000000 0.6286877799999999 0.3859064700000000 0.6897822900000000 0.1286877800000000 0.1140935300000000 0.3102177100000000 0.3713122200000000 0.8859064700000000 0.8102177100000000 0.8713122200000000 0.6140935300000000 0.1897822900000000 0.7134162600000000 0.0265930100000000 0.4097106400000000 0.2134162600000000 0.4734069900000000 0.5902893600000000 0.2865837400000000 0.5265930100000000 0.0902893600000000 0.7865837400000000 0.9734069900000000 0.9097106400000000 0.7793165200000001 0.4033556400000000 0.0536618800000000 0.2793165200000000 0.0966443600000000 0.9463381199999999 0.2206834800000000 0.9033556400000000 0.4463381200000000 0.7206834799999999 0.5966443600000000 0.5536618799999999 0.8694283300000000 0.3722798100000000 0.4414537500000000 0.3694283300000000 0.1277201900000000 0.5585462500000000 0.1305716700000000 0.8722798100000000 0.0585462500000000 0.6305716699999999 0.6277201900000000 0.9414537500000000 0.8793381900000000 0.1263587700000000 0.0656151200000000 0.3793381900000000 0.3736412300000000 0.9343848800000000 0.1206618100000000 0.6263587700000000 0.4343848800000000 0.6206618100000000 0.8736412300000000 0.5656151200000000 0.9746597800000000 0.3347128000000000 0.2048768700000000 0.4746597800000000 0.1652872000000000 0.7951231300000000 0.0253402200000000 0.8347128000000000 0.2951231300000000 0.5253402200000000 0.6652872000000001 0.7048768700000000 0.5158552800000000 0.4917203700000000 0.0070862900000000 0.0158552800000000 0.0082796300000000 0.9929137099999999 0.4841447200000000 0.9917203700000000 0.4929137100000000 0.9841447200000000 0.5082796300000000 0.5070862900000002 0.7575451200000000 0.7510276100000000 0.2487379300000000 0.2575451200000000 0.7489723900000000 0.7512620700000000 0.2424548800000000 0.2510276100000000 0.2512620700000000 0.7424548799999999 0.2489723900000000 0.7487379300000000 0.7610210600000000 0.2562150700000000 0.1283537900000000 0.2610210600000000 0.2437849300000000 0.8716462100000000 0.2389789400000000 0.7562150700000000 0.3716462100000000 0.7389789400000000 0.7437849300000000 0.6283537900000000 0.9944560200000000 0.4821514400000000 0.1306632700000000 0.4944560200000000 0.0178485600000000 0.8693367300000000 0.0055439800000000 0.9821514400000000 0.3693367300000000 0.5055439800000000 0.5178485600000000 0.6306632700000000 0.2197060300000000 0.2673872300000000 0.0582135300000000 0.7197060300000000 0.2326127700000000 0.9417864700000000 0.7802939700000000 0.7673872300000000 0.4417864700000000 0.2802939700000000 0.7326127700000000 0.5582135300000000 0.4974525400000000 0.0112853600000000 0.0740660700000000 0.9974525400000001 0.4887146400000000 0.9259339300000000 0.5025474599999999 0.5112853600000000 0.4259339300000000 0.0025474600000000 0.9887146400000000 0.5740660700000000 0.5396137800000000 0.4728434500000000 0.2044878200000000 0.0396137800000000 0.0271565500000000 0.7955121800000000 0.4603862200000000 0.9728434500000001 0.2955121800000000 0.9603862200000000 0.5271565499999999 0.7044878200000000 0.7083185300000000 0.2577006500000000 0.5620141000000001 0.2083185300000000 0.2422993500000000 0.4379859000000000 0.2916814700000000 0.7577006500000000 0.9379859000000000 0.7916814700000000 0.7422993500000000 0.0620141000000000 0.7382196100000000 0.2363349100000000 0.3333078800000000 0.2382196100000000 0.2636650900000000 0.6666921200000000 0.2617803900000000 0.7363349100000001 0.1666921200000000 0.7617803900000000 0.7636650899999999 0.8333078800000000 0.9680247800000000 0.9911190400000000 0.1797698600000000 0.4680247800000000 0.5088809599999999 0.8202301400000001 0.0319752200000000 0.4911190400000000 0.3202301400000000 0.5319752200000001 0.0088809600000000 0.6797698599999999vasp-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 3 2 1 0.000 0.000 0.000