# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08a9a8d4-52a1-4249-a607-423d65c8a75f/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 Ca(ClO3)2 / Fdd2 (43) / materials id 753813](https://mdr.nims.go.jp/datasets/f69dc431-d344-4970-86b6-37542f8e9e80) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 32Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 96O 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 Ca Cl O 1.0 11.3687360599999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.9130757200000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.1543692800000001 Ca Cl O 8 16 48Direct 0.2500000000000000 0.2500000000000000 0.4958926600000000 0.5000000000000000 0.0000000000000000 0.7458926600000000 0.2500000000000000 0.7500000000000000 0.9958926600000000 0.5000000000000000 0.5000000000000000 0.2458926600000000 0.7500000000000000 0.2500000000000000 0.9958926600000000 0.0000000000000000 0.0000000000000000 0.2458926600000000 0.7500000000000000 0.7500000000000000 0.4958926600000000 0.0000000000000000 0.5000000000000000 0.7458926600000000 0.1945845400000000 0.0193256800000000 0.8118822600000000 0.4445845400000000 0.2306743200000000 0.0618822600000000 0.0554154600000000 0.7693256800000000 0.5618822600000000 0.3054154600000000 0.9806743200000000 0.3118822600000000 0.1945845400000000 0.5193256800000000 0.3118822600000000 0.4445845400000000 0.7306743200000000 0.5618822600000000 0.0554154600000000 0.2693256800000000 0.0618822600000000 0.3054154600000000 0.4806743200000000 0.8118822600000000 0.6945845399999999 0.0193256800000000 0.3118822600000000 0.9445845400000000 0.2306743200000000 0.5618822600000000 0.5554154600000001 0.7693256800000000 0.0618822600000000 0.8054154600000000 0.9806743200000000 0.8118822600000000 0.6945845399999999 0.5193256800000000 0.8118822600000000 0.9445845400000000 0.7306743200000000 0.0618822600000000 0.5554154600000001 0.2693256800000000 0.5618822600000000 0.8054154600000000 0.4806743200000000 0.3118822600000000 0.2969645000000000 0.9450433700000000 0.8714291100000000 0.1237524300000000 0.0374026500000000 0.9831490500000000 0.2506379300000000 0.1292319000000000 0.7663827599999999 0.5006379300000000 0.1207681000000000 0.0163827600000000 0.9530355000000000 0.1950433700000000 0.1214291100000000 0.3737524300000000 0.2125973500000000 0.2331490500000000 0.1262475700000000 0.7874026500000000 0.7331490500000000 0.5469645000000001 0.8049566300000000 0.6214291100000000 0.9993620700000000 0.8792319000000000 0.5163827600000002 0.2493620700000000 0.8707681000000000 0.2663827600000000 0.3762475700000000 0.9625973500000000 0.4831490500000000 0.2030355000000000 0.0549566300000000 0.3714291100000000 0.2969645000000000 0.4450433700000000 0.3714291100000000 0.1237524300000000 0.5374026500000000 0.4831490500000000 0.2506379300000000 0.6292319000000000 0.2663827600000000 0.5006379300000000 0.6207681000000000 0.5163827600000002 0.9530355000000000 0.6950433700000000 0.6214291100000000 0.3737524300000000 0.7125973500000000 0.7331490500000000 0.1262475700000000 0.2874026500000000 0.2331490500000000 0.5469645000000001 0.3049566300000000 0.1214291100000000 0.9993620700000000 0.3792319000000000 0.0163827600000000 0.2493620700000000 0.3707681000000000 0.7663827599999999 0.3762475700000000 0.4625973500000000 0.9831490500000000 0.2030355000000000 0.5549566300000000 0.8714291100000000 0.7969645000000000 0.9450433700000000 0.3714291100000000 0.6237524300000000 0.0374026500000000 0.4831490500000000 0.7506379300000000 0.1292319000000000 0.2663827600000000 0.0006379300000000 0.1207681000000000 0.5163827600000002 0.4530355000000000 0.1950433700000000 0.6214291100000000 0.8737524300000000 0.2125973500000000 0.7331490500000000 0.6262475700000000 0.7874026500000000 0.2331490500000000 0.0469645000000000 0.8049566300000000 0.1214291100000000 0.4993620700000000 0.8792319000000000 0.0163827600000000 0.7493620700000000 0.8707681000000000 0.7663827599999999 0.8762475700000000 0.9625973500000000 0.9831490500000000 0.7030354999999999 0.0549566300000000 0.8714291100000000 0.7969645000000000 0.4450433700000000 0.8714291100000000 0.6237524300000000 0.5374026500000000 0.9831490500000000 0.7506379300000000 0.6292319000000000 0.7663827599999999 0.0006379300000000 0.6207681000000000 0.0163827600000000 0.4530355000000000 0.6950433700000000 0.1214291100000000 0.8737524300000000 0.7125973500000000 0.2331490500000000 0.6262475700000000 0.2874026500000000 0.7331490500000000 0.0469645000000000 0.3049566300000000 0.6214291100000000 0.4993620700000000 0.3792319000000000 0.5163827600000002 0.7493620700000000 0.3707681000000000 0.2663827600000000 0.8762475700000000 0.4625973500000000 0.4831490500000000 0.7030354999999999 0.5549566300000000 0.3714291100000000vasp-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 3 0.000 0.000 0.000