# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/506a0e70-f69f-44d3-9215-5a163001d785/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 K5Li2NdF10 / Pnma (62) / materials id 557798](https://mdr.nims.go.jp/datasets/2c33901c-ac0c-4efb-8d9f-432fbfb4f2f7) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 16Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 8Nd 144.24000000 11.00000000 PAW_PBE Nd_3 06Sep2000 80F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 648.744200 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 K Li Nd F 1.0 20.5949656999999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.7779708200000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.8944227400000004 K Li Nd F 20 8 4 40Direct 0.0429318600000000 0.5214476800000001 0.2513302700000000 0.2828159000000000 0.5260426200000000 0.9280201000000000 0.6391614100000000 0.2500000000000000 0.5636105700000000 0.3608385900000000 0.7500000000000000 0.4363894300000000 0.7171841000000000 0.4739573800000000 0.0719799000000000 0.2171841000000000 0.4739573800000000 0.4280201000000000 0.1391614100000000 0.2500000000000000 0.9363894300000000 0.0429318600000000 0.9785523200000000 0.2513302700000000 0.7171841000000000 0.0260426200000000 0.0719799000000000 0.8608385900000000 0.7500000000000000 0.0636105700000000 0.4570681400000000 0.4785523200000000 0.7513302700000000 0.7828159000000000 0.5260426200000000 0.5719799000000000 0.9570681400000000 0.0214476800000000 0.7486697300000000 0.2828159000000000 0.9739573800000000 0.9280201000000000 0.9570681400000000 0.4785523200000000 0.7486697300000000 0.4570681400000000 0.0214476800000000 0.7513302700000000 0.5429318599999999 0.5214476800000001 0.2486697300000000 0.7828159000000000 0.9739573800000000 0.5719799000000000 0.5429318599999999 0.9785523200000000 0.2486697300000000 0.2171841000000000 0.0260426200000000 0.4280201000000000 0.5773879700000000 0.2500000000000000 0.9704753200000000 0.6727565300000000 0.7500000000000000 0.3418177200000000 0.8272434700000000 0.2500000000000000 0.8418177200000000 0.3272434700000000 0.2500000000000000 0.6581822800000000 0.9226120300000000 0.7500000000000000 0.4704753200000000 0.1727565300000000 0.7500000000000000 0.1581822800000000 0.0773879700000000 0.2500000000000000 0.5295246800000000 0.4226120300000000 0.7500000000000000 0.0295246800000000 0.1069501900000000 0.7500000000000000 0.7377301900000000 0.6069501900000001 0.7500000000000000 0.7622698100000000 0.8930498099999999 0.2500000000000000 0.2622698100000000 0.3930498100000000 0.2500000000000000 0.2377301900000000 0.4910302100000000 0.2500000000000000 0.0465181200000000 0.2409584200000000 0.2500000000000000 0.7094899500000000 0.1468219700000000 0.9242719200000000 0.0009684100000000 0.1310714800000000 0.7500000000000000 0.3947492700000000 0.3531780300000000 0.0757280800000000 0.5009684100000000 0.8689285200000000 0.2500000000000000 0.6052507300000001 0.5089697900000000 0.7500000000000000 0.9534818800000000 0.8531780300000000 0.0757280800000000 0.9990315900000000 0.7590415800000000 0.7500000000000000 0.2905100500000000 0.7188769500000001 0.7500000000000000 0.8078022100000000 0.3531780300000000 0.4242719200000000 0.5009684100000000 0.3689285200000000 0.2500000000000000 0.8947492700000000 0.4100539000000000 0.9598186900000000 0.1550681500000000 0.6468219700000000 0.5757280800000000 0.4990315900000000 0.4100539000000000 0.5401813100000000 0.1550681500000000 0.6262849600000000 0.2500000000000000 0.1876190500000000 0.9910302100000000 0.2500000000000000 0.4534818800000000 0.2590415800000000 0.7500000000000000 0.2094899500000000 0.5189837400000000 0.7500000000000000 0.5441964900000000 0.1262849600000000 0.2500000000000000 0.3123809500000000 0.0899461000000000 0.0401813100000000 0.6550681500000000 0.9100539000000000 0.5401813100000000 0.3449318500000000 0.4810162600000000 0.2500000000000000 0.4558035100000000 0.5899460999999999 0.4598186900000000 0.8449318500000000 0.2811230500000000 0.2500000000000000 0.1921977900000000 0.0089697900000000 0.7500000000000000 0.5465181200000000 0.8531780300000000 0.4242719200000000 0.9990315900000000 0.9810162600000000 0.2500000000000000 0.0441964900000000 0.0189837400000000 0.7500000000000000 0.9558035100000000 0.1468219700000000 0.5757280800000000 0.0009684100000000 0.6310714800000000 0.7500000000000000 0.1052507300000000 0.2188769500000000 0.7500000000000000 0.6921977900000000 0.3737150400000000 0.7500000000000000 0.8123809500000000 0.7409584200000000 0.2500000000000000 0.7905100500000000 0.0899461000000000 0.4598186900000000 0.6550681500000000 0.8737150400000000 0.7500000000000000 0.6876190500000000 0.9100539000000000 0.9598186900000000 0.3449318500000000 0.5899460999999999 0.0401813100000000 0.8449318500000000 0.6468219700000000 0.9242719200000000 0.4990315900000000 0.7811230500000000 0.2500000000000000 0.3078022100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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 3 3 0.000 0.000 0.000