# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee6e58dd-8a04-4f3e-bef0-5348450a89ca/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 Nb9AsO25 / P4/n (85) / materials id 759342](https://mdr.nims.go.jp/datasets/223be6ad-688a-45c8-9678-2b4294f556af) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 36Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 4As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 100O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Nb As O 1.0 15.8226898899999995 -0.0000000100000000 0.0000000000000000 0.0000000100000000 15.8226898899999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8575091300000000 Nb As O 18 2 50Direct 0.6067402399999999 0.7809047800000000 0.7525297800000000 0.6158342999999999 0.3269748400000000 0.7398431700000000 0.6730251600000000 0.6158342999999999 0.2601568300000000 0.7190952200000000 0.1067402400000000 0.7525297800000000 0.7809047800000000 0.3932597600000000 0.2474702200000000 0.8269748400000000 0.8841657000000001 0.7398431700000000 0.8841657000000001 0.1730251600000000 0.2601568300000000 0.8932597600000000 0.7190952200000000 0.2474702200000000 0.0000000000000000 0.5000000000000000 0.2868938900000000 0.1067402400000000 0.2809047800000000 0.2474702200000000 0.1158343000000000 0.8269748400000000 0.2601568300000000 0.1730251600000000 0.1158343000000000 0.7398431700000000 0.2190952200000000 0.6067402399999999 0.2474702200000000 0.2809047800000000 0.8932597600000000 0.7525297800000000 0.3269748400000000 0.3841657000000000 0.2601568300000000 0.3841657000000000 0.6730251600000000 0.7398431700000000 0.3932597600000000 0.2190952200000000 0.7525297800000000 0.5000000000000000 0.0000000000000000 0.7131061100000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5109198500000001 0.2809054900000000 0.7478174300000000 0.5511209400000000 0.5739837300000000 0.2371126400000000 0.5511907700000001 0.8836970900000000 0.7476265500000000 0.5739837300000000 0.4488790600000000 0.7628873600000000 0.6126172300000000 0.7480370100000000 0.2519455200000000 0.6163029099999999 0.0511907700000000 0.7476265500000000 0.6468982100000000 0.3428220500000000 0.2504195800000000 0.6571779500000000 0.6468982100000000 0.7495804200000000 0.6755879600000000 0.2181788900000000 0.7577184200000000 0.7181788900000000 0.8244120400000000 0.7577184200000000 0.7190945100000000 0.5109198500000001 0.2521825700000000 0.7480370100000000 0.3873827700000000 0.7480544800000000 0.7519629900000000 0.1126172300000000 0.2519455200000000 0.7809054900000000 0.9890801500000000 0.7478174300000000 0.7818211100000000 0.6755879600000000 0.2422815800000000 0.8244120400000000 0.2818211100000000 0.2422815800000000 0.8428220500000000 0.8531017900000000 0.2504195800000000 0.8531017900000000 0.1571779500000000 0.7495804200000000 0.8836970900000000 0.4488092300000000 0.2523734500000000 0.8873827700000000 0.7519629900000000 0.7480544800000000 0.9260162700000000 0.0511209400000000 0.2371126400000000 0.9488092299999999 0.6163029099999999 0.2523734500000000 0.9488790600000000 0.9260162700000000 0.7628873600000000 0.9890801500000000 0.2190945100000000 0.2521825700000000 0.0000000000000000 0.5000000000000000 0.7622050900000000 0.0109198500000000 0.7809054900000000 0.2521825700000000 0.0511209400000000 0.0739837300000000 0.7628873600000000 0.0511907700000000 0.3836970900000000 0.2523734500000000 0.0739837300000000 0.9488790600000000 0.2371126400000000 0.1126172300000000 0.2480370100000000 0.7480544800000000 0.1163029100000000 0.5511907700000001 0.2523734500000000 0.1468982100000000 0.8428220500000000 0.7495804200000000 0.1571779500000000 0.1468982100000000 0.2504195800000000 0.1755879600000000 0.7181788900000000 0.2422815800000000 0.2181788900000000 0.3244120400000000 0.2422815800000000 0.2190945100000000 0.0109198500000000 0.7478174300000000 0.2480370100000000 0.8873827700000000 0.2519455200000000 0.2519629900000000 0.6126172300000000 0.7480544800000000 0.2809054900000000 0.4890801500000000 0.2521825700000000 0.2818211100000000 0.1755879600000000 0.7577184200000000 0.3244120400000000 0.7818211100000000 0.7577184200000000 0.3428220500000000 0.3531017900000000 0.7495804200000000 0.3531017900000000 0.6571779500000000 0.2504195800000000 0.3836970900000000 0.9488092299999999 0.7476265500000000 0.3873827700000000 0.2519629900000000 0.2519455200000000 0.4260162700000000 0.5511209400000000 0.7628873600000000 0.4488092300000000 0.1163029100000000 0.7476265500000000 0.4488790600000000 0.4260162700000000 0.2371126400000000 0.4890801500000000 0.7190945100000000 0.7478174300000000 0.5000000000000000 0.0000000000000000 0.2377949100000000vasp-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 1 1 5 0.000 0.000 0.000