# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b67ead1d-7c61-4b28-9369-232de3eb86fb/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 Y2HfO5 / Pnma (62) / materials id 772833](https://mdr.nims.go.jp/datasets/6947f31c-394a-4aff-8973-3a1f8ce1b32b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  12</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  60</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 Y Hf O   1.0    10.5405895300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6976287299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4171480600000006 Y Hf O   8   4  20Direct   0.8717432300000000  0.7500000000000000  0.2269885500000000   0.8701425100000000  0.7500000000000000  0.5608701200000000   0.6298574900000000  0.2500000000000000  0.0608701200000000   0.6282567700000000  0.2500000000000000  0.7269885500000000   0.3717432300000000  0.7500000000000000  0.2730114500000000   0.3701425100000000  0.7500000000000000  0.9391298800000000   0.1298574900000000  0.2500000000000000  0.4391298800000000   0.1282567700000000  0.2500000000000000  0.7730114500000000   0.8376829299999999  0.7500000000000000  0.8908595600000000   0.6623170700000001  0.2500000000000000  0.3908595600000000   0.3376829300000000  0.7500000000000000  0.6091404400000000   0.1623170700000000  0.2500000000000000  0.1091404400000000   0.0000653600000000  0.2500000000000000  0.6053755400000000   0.0162518600000000  0.7500000000000000  0.8504700500000000   0.7649728800000000  0.7500000000000000  0.0548155100000000   0.7619851600000001  0.2500000000000000  0.8923172600000000   0.7433639100000000  0.2500000000000000  0.2332650500000000   0.7566360900000000  0.7500000000000000  0.7332650500000000   0.7380148399999999  0.7500000000000000  0.3923172600000000   0.7350271200000000  0.2500000000000000  0.5548155100000001   0.4837481400000000  0.2500000000000000  0.3504700500000000   0.4999346400000000  0.7500000000000000  0.1053755400000000   0.5000653600000000  0.2500000000000000  0.8946244600000000   0.5162518600000000  0.7500000000000000  0.6495299500000000   0.2649728800000000  0.7500000000000000  0.4451844900000000   0.2619851600000000  0.2500000000000000  0.6076827400000000   0.2433639100000000  0.2500000000000000  0.2667349500000000   0.2566360900000000  0.7500000000000000  0.7667349500000000   0.2380148400000000  0.7500000000000000  0.1076827400000000   0.2350271200000000  0.2500000000000000  0.9451844900000000   0.9837481400000000  0.2500000000000000  0.1495299500000000   0.9999346400000000  0.7500000000000000  0.3946244600000000vasp-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     5     2 0.000 0.000 0.000