# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3387dce0-38df-4262-aaa6-3cdd2f64ed85/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 HoP5O14 / Pnma (62) / materials id 14155](https://mdr.nims.go.jp/datasets/6c64bb2f-a95b-42fa-8f40-fcb7f417a363) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 56O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 20P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 4Ho 164.93000000 9.00000000 PAW_PBE Ho_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 O P Ho 1.0 8.7189555599999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.6956356299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.9507703299999992 O P Ho 56 20 4Direct 0.8283987200000000 0.6290811400000000 0.1011156600000000 0.3283987200000000 0.8709188600000000 0.3988843400000000 0.6716012800000000 0.3709188600000000 0.6011156600000001 0.1716012800000000 0.1290811400000000 0.8988843399999999 0.1716012800000000 0.3709188600000000 0.8988843399999999 0.6716012800000000 0.1290811400000000 0.6011156600000001 0.3283987200000000 0.6290811400000000 0.3988843400000000 0.8283987200000000 0.8709188600000000 0.1011156600000000 0.6563320800000000 0.6195092099999999 0.3391170200000000 0.1563320800000000 0.8804907900000000 0.1608829800000000 0.8436679200000000 0.3804907900000000 0.8391170200000000 0.3436679200000000 0.1195092100000000 0.6608829800000000 0.3436679200000000 0.3804907900000000 0.6608829800000000 0.8436679200000000 0.1195092100000000 0.8391170200000000 0.1563320800000000 0.6195092099999999 0.1608829800000000 0.6563320800000000 0.8804907900000000 0.3391170200000000 0.8886483700000000 0.5076535400000000 0.3205288100000000 0.3886483700000000 0.9923464600000000 0.1794711900000000 0.6113516299999999 0.4923464600000000 0.8205288100000000 0.6670440100000000 0.4700663700000000 0.1557300800000000 0.1113516300000000 0.0076535400000000 0.6794711900000000 0.6113516299999999 0.0076535400000000 0.8205288100000000 0.3886483700000000 0.5076535400000000 0.1794711900000000 0.8886483700000000 0.9923464600000000 0.3205288100000000 0.5408804100000000 0.2500000000000000 0.8288092200000000 0.0408804100000000 0.2500000000000000 0.6711907800000000 0.9591195900000000 0.7500000000000000 0.3288092200000000 0.4591195900000000 0.7500000000000000 0.1711907800000000 0.7307951500000001 0.2500000000000000 0.0567833600000000 0.2307951500000000 0.2500000000000000 0.4432166400000000 0.7692048499999999 0.7500000000000000 0.5567833600000001 0.2692048500000000 0.7500000000000000 0.9432166400000001 0.4751256300000000 0.1528311000000000 0.0624595400000000 0.9751256300000000 0.3471689000000000 0.4375404600000000 0.0248743700000000 0.8471689000000000 0.5624595400000000 0.5248743700000000 0.6528311000000000 0.9375404600000000 0.5248743700000000 0.8471689000000000 0.9375404600000000 0.0248743700000000 0.6528311000000000 0.5624595400000000 0.9751256300000000 0.1528311000000000 0.4375404600000000 0.4751256300000000 0.3471689000000000 0.0624595400000000 0.5062977000000000 0.1367712400000000 0.3475620300000000 0.0062977000000000 0.3632287600000000 0.1524379700000000 0.9937023000000000 0.8632287600000000 0.8475620300000000 0.4937023000000000 0.6367712400000001 0.6524379700000000 0.4937023000000000 0.8632287600000000 0.6524379700000000 0.9937023000000000 0.6367712400000001 0.8475620300000000 0.0062977000000000 0.1367712400000000 0.1524379700000000 0.5062977000000000 0.3632287600000000 0.3475620300000000 0.6670440100000000 0.0299336300000000 0.1557300800000000 0.1670440100000000 0.4700663700000000 0.3442699200000000 0.8329559900000000 0.9700663700000000 0.6557300800000000 0.3329559900000000 0.5299336299999999 0.8442699200000000 0.3329559900000000 0.9700663700000000 0.8442699200000000 0.8329559900000000 0.5299336299999999 0.6557300800000000 0.1670440100000000 0.0299336300000000 0.3442699200000000 0.1113516300000000 0.4923464600000000 0.6794711900000000 0.7581057800000000 0.5697499800000000 0.2262555200000000 0.2581057800000000 0.9302500200000000 0.2737444800000000 0.7418942200000000 0.4302500200000000 0.7262555200000000 0.2418942200000000 0.0697499800000000 0.7737444800000000 0.2418942200000000 0.4302500200000000 0.7737444800000000 0.7418942200000000 0.0697499800000000 0.7262555200000000 0.2581057800000000 0.5697499800000000 0.2737444800000000 0.7581057800000000 0.9302500200000000 0.2262555200000000 0.5098734400000000 0.4177032400000000 0.2025290900000000 0.0098734400000000 0.0822967600000000 0.2974709100000000 0.9901265600000000 0.5822967600000000 0.7025290900000001 0.4901265600000000 0.9177032400000000 0.7974709100000000 0.4901265600000000 0.5822967600000000 0.7974709100000000 0.9901265600000000 0.9177032400000000 0.7025290900000001 0.0098734400000000 0.4177032400000000 0.2974709100000000 0.5098734400000000 0.0822967600000000 0.2025290900000000 0.4263599900000000 0.7500000000000000 0.0090203000000000 0.9263599900000000 0.7500000000000000 0.4909797000000000 0.0736400100000000 0.2500000000000000 0.5090203000000000 0.5736400100000000 0.2500000000000000 0.9909797000000000 0.0197905500000000 0.7500000000000000 0.0566191500000000 0.5197905500000000 0.7500000000000000 0.4433808500000000 0.4802094500000000 0.2500000000000000 0.5566191500000000 0.9802094500000000 0.2500000000000000 0.9433808500000000vasp-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 2 0.000 0.000 0.000