# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12f52ee7-e3f4-41f6-9dc4-81e0c1dc8169/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 Zr(IO3)4 / P4/n (85) / materials id 27437](https://mdr.nims.go.jp/datasets/ee7b1f1d-df84-4c6a-9ae8-a11a1ff81575)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 O Zr I   1.0     8.3496310800000000   -0.0000000100000000    0.0000000000000000     0.0000000100000000    8.3496310800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3171265999999999 O Zr I  24   2   8Direct   0.5869854400000001  0.2062899800000000  0.9001275800000000   0.2937100200000000  0.0869854400000000  0.9001275800000000   0.7062899800000000  0.9130145600000000  0.9001275800000000   0.4130145600000000  0.7937100200000000  0.9001275800000000   0.9130145600000000  0.2937100200000000  0.0998724200000000   0.2062899800000000  0.4130145600000000  0.0998724200000000   0.7937100200000000  0.5869854400000001  0.0998724200000000   0.0869854400000000  0.7062899800000000  0.0998724200000000   0.7925682199999999  0.4289851000000000  0.7803550299999999   0.0710149000000000  0.2925682200000000  0.7803550299999999   0.4002843700000000  0.7492140300000000  0.5475259200000000   0.7507859700000000  0.9002843700000001  0.5475259200000000   0.2492140300000000  0.0997156300000000  0.5475259200000000   0.5997156299999999  0.2507859700000000  0.5475259200000000   0.0997156300000000  0.7507859700000000  0.4524740800000000   0.7492140300000000  0.5997156299999999  0.4524740800000000   0.2507859700000000  0.4002843700000000  0.4524740800000000   0.9002843700000001  0.2492140300000000  0.4524740800000000   0.2925682200000000  0.9289851000000000  0.2196449700000000   0.5710149000000000  0.7925682199999999  0.2196449700000000   0.4289851000000000  0.2074317800000000  0.2196449700000000   0.7074317800000001  0.0710149000000000  0.2196449700000000   0.2074317800000000  0.5710149000000000  0.7803550299999999   0.9289851000000000  0.7074317800000001  0.7803550299999999   0.5000000000000000  0.0000000000000000  0.0533415700000000   0.0000000000000000  0.5000000000000000  0.9466584300000001   0.7180282800000000  0.7485274000000000  0.7258895500000000   0.2485274000000000  0.7819717200000000  0.7258895500000000   0.7485274000000000  0.2819717200000000  0.2741104500000000   0.2180282800000000  0.2485274000000000  0.2741104500000000   0.7819717200000000  0.7514726000000000  0.2741104500000000   0.2514726000000000  0.7180282800000000  0.2741104500000000   0.2819717200000000  0.2514726000000000  0.7258895500000000   0.7514726000000000  0.2180282800000000  0.7258895500000000vasp-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     3 0.000 0.000 0.000