# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5e8614d-a8a0-4551-8e0a-35a6f344ed20/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 La2Hf2O7 / P2_1 (4) / materials id 772850](https://mdr.nims.go.jp/datasets/65b784fc-1e95-4bb3-b262-40667afba60b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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 La Hf O   1.0     7.9779567299999998    0.0000000000000000    0.0022301200000000     0.0000000000000000    5.6804635200000000    0.0000000000000000    -2.0023267599999999    0.0000000000000000   13.5128202000000002 La Hf O   8   8  28Direct   0.2276809300000000  0.2294489300000000  0.9050285500000000   0.1423273500000000  0.6764229300000000  0.5686266099999999   0.2815401600000000  0.7401921200000000  0.1206604000000000   0.3567321700000000  0.2369186600000000  0.4024797500000000   0.6432678300000000  0.7369186599999999  0.5975202500000000   0.7184598400000000  0.2401921200000000  0.8793396000000000   0.8576726500000000  0.1764229300000000  0.4313733900000000   0.7723190700000000  0.7294489300000000  0.0949714500000000   0.0771402800000000  0.7286362399999999  0.3171819400000000   0.0295666700000000  0.2293600100000000  0.1136906700000000   0.4167535900000000  0.2227815400000000  0.6793311900000000   0.4731678700000000  0.7292607000000000  0.8841657200000000   0.5268321300000001  0.2292607000000000  0.1158342800000000   0.5832464100000000  0.7227815399999999  0.3206688100000000   0.9704333300000000  0.7293600099999999  0.8863093300000000   0.9228597199999999  0.2286362400000000  0.6828180600000000   0.0169083000000000  0.5444720100000000  0.1814365400000000   0.0860795800000000  0.4580278800000000  0.4145645700000000   0.1754411800000000  0.3150364700000000  0.6994843600000000   0.2244458600000000  0.6549036699999999  0.8953776400000000   0.1276849900000000  0.9522054800000000  0.4299222600000000   0.0492244900000000  0.9492664200000001  0.0164311700000000   0.1203678300000000  0.0115454700000000  0.2219660400000000   0.3775881400000000  0.9256318500000000  0.6051239400000000   0.4294905800000000  0.0503238900000000  0.8204032000000000   0.3255000500000000  0.6291181299999999  0.3022003800000000   0.2711004000000000  0.3190328100000000  0.0843284000000000   0.4072549700000000  0.4349464300000000  0.5594761200000000   0.5398420400000000  0.4495319800000000  0.9823303000000000   0.5089716000000000  0.5145934000000000  0.7747011500000001   0.4910284000000000  0.0145934000000000  0.2252988500000000   0.4601579600000000  0.9495319800000001  0.0176697000000000   0.5927450300000000  0.9349464300000000  0.4405238800000000   0.7288996000000000  0.8190328099999999  0.9156716000000000   0.6744999500000000  0.1291181300000000  0.6977996200000001   0.5705094200000000  0.5503238900000000  0.1795968000000000   0.6224118599999999  0.4256318500000000  0.3948760600000000   0.8796321700000000  0.5115454699999999  0.7780339600000000   0.9507755100000000  0.4492664200000000  0.9835688299999999   0.8723150100000000  0.4522054800000000  0.5700777400000000   0.7755541400000000  0.1549036700000000  0.1046223600000000   0.8245588200000000  0.8150364700000000  0.3005156400000000   0.9139204200000000  0.9580278800000001  0.5854354300000000   0.9830917000000000  0.0444720100000000  0.8185634600000000vasp-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     1 0.000 0.000 0.000