# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce7ab2fa-33dd-440c-bade-92fcb7febb58/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 Hf2P2O9 / Cmce (64) / materials id 753794](https://mdr.nims.go.jp/datasets/0e26d1b3-af50-4eb0-b97a-1feaaa7344af)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 Hf P O   1.0     6.5828722900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6484143499999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8123093899999994 Hf P O   8   8  36Direct   0.0000000000000000  0.7934844700000000  0.5609783200000000   0.0000000000000000  0.2065155300000000  0.4390216800000000   0.0000000000000000  0.7065155300000000  0.0609783200000000   0.0000000000000000  0.2934844700000000  0.9390216800000000   0.5000000000000000  0.2934844700000000  0.5609783200000000   0.5000000000000000  0.7065155300000000  0.4390216800000000   0.5000000000000000  0.2065155300000000  0.0609783200000000   0.5000000000000000  0.7934844700000000  0.9390216800000000   0.0000000000000000  0.8937531200000000  0.8523212800000000   0.0000000000000000  0.1062468800000000  0.1476787200000000   0.0000000000000000  0.6062468800000000  0.3523212800000000   0.0000000000000000  0.3937531200000000  0.6476787200000000   0.5000000000000000  0.3937531200000000  0.8523212800000000   0.5000000000000000  0.6062468800000000  0.1476787200000000   0.5000000000000000  0.1062468800000000  0.3523212800000000   0.5000000000000000  0.8937531200000000  0.6476787200000000   0.8229755400000001  0.1919464200000000  0.0844300400000000   0.8229755400000001  0.6919464200000001  0.4155699600000000   0.8229755400000001  0.3080535800000000  0.5844300400000000   0.8229755400000001  0.8080535799999999  0.9155699600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1384199700000000  0.2734077300000000   0.0000000000000000  0.3615800300000000  0.7734077300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.4348056800000000  0.3770258000000000   0.0000000000000000  0.0651943200000000  0.8770258000000000   0.0000000000000000  0.5651943200000000  0.6229742000000000   0.0000000000000000  0.9348056800000000  0.1229742000000000   0.0000000000000000  0.8615800300000001  0.7265922700000000   0.0000000000000000  0.6384199699999999  0.2265922700000000   0.1770244600000000  0.6919464200000001  0.4155699600000000   0.1770244600000000  0.8080535799999999  0.9155699600000000   0.1770244600000000  0.1919464200000000  0.0844300400000000   0.1770244600000000  0.3080535800000000  0.5844300400000000   0.3229755400000000  0.6919464200000001  0.0844300400000000   0.3229755400000000  0.1919464200000000  0.4155699600000000   0.3229755400000000  0.8080535799999999  0.5844300400000000   0.3229755400000000  0.3080535800000000  0.9155699600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6384199699999999  0.2734077300000000   0.5000000000000000  0.8615800300000001  0.7734077300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.9348056800000000  0.3770258000000000   0.5000000000000000  0.5651943200000000  0.8770258000000000   0.5000000000000000  0.0651943200000000  0.6229742000000000   0.5000000000000000  0.4348056800000000  0.1229742000000000   0.5000000000000000  0.3615800300000000  0.7265922700000000   0.5000000000000000  0.1384199700000000  0.2265922700000000   0.6770244599999999  0.1919464200000000  0.4155699600000000   0.6770244599999999  0.3080535800000000  0.9155699600000000   0.6770244599999999  0.6919464200000001  0.0844300400000000   0.6770244599999999  0.8080535799999999  0.5844300400000000vasp-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     2     2 0.000 0.000 0.000