# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc51d548-c1aa-41e2-9353-4e5e827bf65d/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 NdZn(BO2)5 / P2_1/c (14) / materials id 15519](https://mdr.nims.go.jp/datasets/85efdc08-b3b7-4463-88b5-1f365ff4dcec)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 8Zn 65.39000000 12.00000000 PAW_PBE Zn 06Sep2000 8Nd 144.24000000 11.00000000 PAW_PBE Nd_3 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 B O Zn Nd 1.0 8.6689900600000005 0.0000000000000000 0.0292314000000000 0.0000000000000000 7.6117331999999998 0.0000000000000000 -8.1860435599999999 0.0000000000000000 9.4074755200000002 B O Zn Nd 20 40 4 4Direct 0.3475400000000000 0.4209199100000000 0.2630175100000000 0.4837893000000000 0.8124628100000000 0.9148024000000000 0.5162107000000000 0.3124628100000000 0.5851976000000000 0.5162107000000000 0.1875371900000000 0.0851976000000000 0.4837893000000000 0.6875371900000000 0.4148024000000000 0.1539337900000000 0.0981145800000000 0.5005712000000000 0.8460662100000000 0.5981145800000001 0.9994288000000000 0.8460662100000000 0.9018854199999999 0.4994288000000000 0.1539337900000000 0.4018854200000000 0.0005712000000000 0.6524600000000000 0.9209199100000000 0.2369824900000000 0.6524600000000000 0.5790800899999999 0.7369824899999999 0.3475400000000000 0.0790800900000000 0.7630175100000001 0.9087523500000000 0.6731988300000000 0.3912987000000000 0.0912476500000000 0.1731988300000000 0.1087013000000000 0.0912476500000000 0.3268011700000000 0.6087013000000000 0.9087523500000000 0.8268011700000000 0.8912987000000000 0.7271656300000000 0.4676629900000000 0.4468274300000000 0.2728343700000000 0.9676629900000000 0.0531725700000000 0.2728343700000000 0.5323370100000000 0.5531725700000000 0.7271656300000000 0.0323370100000000 0.9468274300000000 0.7968185200000000 0.7867328500000000 0.2643030100000000 0.5697619100000000 0.3495176900000000 0.0688585600000000 0.4302380900000000 0.8495176900000000 0.4311414400000000 0.4302380900000000 0.6504823100000000 0.9311414400000000 0.5697619100000000 0.1504823100000000 0.5688585600000000 0.8835335600000001 0.5456728800000000 0.1174938600000000 0.1164664400000000 0.0456728800000000 0.3825061400000000 0.1164664400000000 0.4543271200000000 0.8825061400000000 0.2031814800000000 0.2867328500000000 0.2356969900000000 0.8835335600000001 0.9543271200000000 0.6174938600000000 0.7968185200000000 0.7132671500000001 0.7643030100000000 0.2031814800000000 0.2132671500000000 0.7356969900000000 0.3156110600000000 0.4644374700000000 0.1329388000000000 0.6843889400000001 0.9644374700000000 0.3670612000000000 0.6843889400000001 0.5355625300000000 0.8670612000000000 0.3156110600000000 0.0355625300000000 0.6329388000000000 0.3197506400000000 0.5863455900000001 0.3091642900000000 0.6802493600000000 0.0863455900000000 0.1908357100000000 0.6802493600000000 0.4136544100000000 0.6908357100000000 0.3197506400000000 0.9136544100000000 0.8091642900000000 0.5528727000000000 0.3486534700000000 0.3697331100000000 0.4471273000000000 0.8486534700000000 0.1302668900000000 0.4471273000000000 0.6513465300000000 0.6302668900000000 0.5528727000000000 0.1513465300000000 0.8697331100000000 0.7683499499999999 0.5246988800000000 0.3528886200000000 0.2316500500000000 0.0246988800000000 0.1471113800000000 0.2316500500000000 0.4753011200000000 0.6471113800000000 0.7683499499999999 0.9753011200000000 0.8528886200000000 0.0890087300000000 0.6057113300000000 0.4154117800000000 0.9109912700000000 0.1057113300000000 0.0845882200000000 0.9109912700000000 0.3942886700000000 0.5845882200000000 0.6788688100000000 0.8722968600000001 0.9908820200000000 0.9736807600000000 0.7743719600000000 0.5140158800000000 0.0263192400000000 0.2743719600000000 0.9859841200000000 0.0263192400000000 0.2256280400000000 0.4859841200000000 0.9736807600000000 0.7256280399999999 0.0140158800000000 0.6788688100000000 0.6277031399999999 0.4908820200000000 0.3211311900000000 0.1277031400000000 0.0091179800000000 0.3211311900000000 0.3722968600000000 0.5091179800000001 0.0890087300000000 0.8942886700000000 0.9154117800000000 0.5155510999999999 0.5879451000000000 0.1241152800000000 0.4844489000000000 0.0879451000000000 0.3758847200000000 0.4844489000000000 0.4120549000000000 0.8758847199999999 0.5155510999999999 0.9120549000000000 0.6241152800000001 0.0542918600000000 0.8162853100000000 0.2357867100000000 0.9457081400000000 0.3162853100000000 0.2642132900000000 0.9457081400000000 0.1837146900000000 0.7642132900000000 0.0542918600000000 0.6837146900000000 0.7357867100000000vasp-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 3 2 0.000 0.000 0.000