# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7320a7d-a8e4-4be1-816c-f628f1e6f4c5/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 HfZrO4 / I4_1/a (88) / materials id 754964](https://mdr.nims.go.jp/datasets/dbe6795f-7492-44f6-93e6-be8fe893017b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Hf Zr O   1.0     5.0482076300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0482076300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3066008700000005 Hf Zr O   4   4  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7480675000000000  0.2484123300000000  0.6488031599999999   0.7480675000000000  0.7484123300000001  0.6011968400000001   0.2484123300000000  0.2519325000000000  0.3511968400000000   0.7484123300000001  0.2519325000000000  0.3988031600000000   0.7515876700000000  0.7480675000000000  0.3511968400000000   0.2515876700000000  0.7480675000000000  0.3988031600000000   0.2519325000000000  0.2515876700000000  0.6011968400000001   0.2519325000000000  0.7515876700000000  0.6488031599999999   0.2480675000000000  0.7484123300000001  0.1488031600000000   0.2480675000000000  0.2484123300000000  0.1011968400000000   0.7484123300000001  0.7519325000000000  0.8511968400000001   0.2484123300000000  0.7519325000000000  0.8988031600000000   0.2515876700000000  0.2480675000000000  0.8511968400000001   0.7515876700000000  0.2480675000000000  0.8988031600000000   0.7519325000000000  0.7515876700000000  0.1011968400000000   0.7519325000000000  0.2515876700000000  0.1488031600000000vasp-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     4     4     2 0.000 0.000 0.000