# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c34edd0-558d-4991-aa62-95963459b17c/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 Zr4CdO9 / C2/m (12) / materials id 676286](https://mdr.nims.go.jp/datasets/0fbace0c-edec-49cb-9798-cfedb3a12448)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Zr Cd O   1.0    33.5905151099999983    0.0000000000000000   -0.0225164200000000     0.0000000000000000    3.4432780799999998    0.0000000000000000    -0.1180213500000000    0.0000000000000000    5.9291814299999999 Zr Cd O  16   4  36Direct   0.5873205800000000  0.0000000000000000  0.6761955100000000   0.1062330300000000  0.0000000000000000  0.1733123300000000   0.4126794200000000  0.0000000000000000  0.3238044900000000   0.3937669700000000  0.5000000000000000  0.8266876700000000   0.2915780900000000  0.5000000000000000  0.1163836300000000   0.2084219100000000  0.0000000000000000  0.8836163700000000   0.3100899200000000  0.0000000000000000  0.6011361100000000   0.1899100800000000  0.5000000000000000  0.3988638900000000   0.0873205800000000  0.5000000000000000  0.6761955100000000   0.6062330300000001  0.5000000000000000  0.1733123300000000   0.9126794200000000  0.5000000000000000  0.3238044900000000   0.8937669699999999  0.0000000000000000  0.8266876700000000   0.7915780900000000  0.0000000000000000  0.1163836300000000   0.7084219100000000  0.5000000000000000  0.8836163700000000   0.8100899200000000  0.5000000000000000  0.6011361100000000   0.6899100800000000  0.0000000000000000  0.3988638900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5679664799999999  0.5000000000000000  0.4454134000000000   0.5766041399999999  0.0000000000000000  0.0512128000000000   0.4746964400000000  0.0000000000000000  0.3008019700000000   0.3876585900000000  0.5000000000000000  0.1888588900000000   0.3719802600000000  0.0000000000000000  0.6005569100000000   0.2703569000000000  0.0000000000000000  0.8808492999999999   0.5253035600000000  0.0000000000000000  0.6991980300000000   0.4233958600000000  0.0000000000000000  0.9487871999999999   0.1823176700000000  0.5000000000000000  0.7610362300000000   0.3313243400000000  0.5000000000000000  0.8362255900000000   0.4320335200000000  0.5000000000000000  0.5545865999999999   0.2842468700000000  0.5000000000000000  0.4780403600000000   0.2157531300000000  0.0000000000000000  0.5219596399999999   0.3176823300000000  0.0000000000000000  0.2389637700000000   0.1686756600000000  0.0000000000000000  0.1637744100000000   0.2296431000000000  0.5000000000000000  0.1191507000000000   0.1280197400000000  0.5000000000000000  0.3994430900000000   0.1123414100000000  0.0000000000000000  0.8111411100000000   0.0679664800000000  0.0000000000000000  0.4454134000000000   0.0766041400000000  0.5000000000000000  0.0512128000000000   0.9746964400000000  0.5000000000000000  0.3008019700000000   0.8876585900000000  0.0000000000000000  0.1888588900000000   0.8719802600000000  0.5000000000000000  0.6005569100000000   0.7703569000000000  0.5000000000000000  0.8808492999999999   0.0253035600000000  0.5000000000000000  0.6991980300000000   0.9233958600000000  0.5000000000000000  0.9487871999999999   0.6823176700000000  0.0000000000000000  0.7610362300000000   0.8313243400000000  0.0000000000000000  0.8362255900000000   0.9320335200000001  0.0000000000000000  0.5545865999999999   0.7842468700000000  0.0000000000000000  0.4780403600000000   0.7157531300000000  0.5000000000000000  0.5219596399999999   0.8176823300000000  0.5000000000000000  0.2389637700000000   0.6686756600000000  0.5000000000000000  0.1637744100000000   0.7296431000000000  0.0000000000000000  0.1191507000000000   0.6280197400000000  0.0000000000000000  0.3994430900000000   0.6123414100000000  0.5000000000000000  0.8111411100000000vasp-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     1     6     3 0.000 0.000 0.000