# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b169afcc-68bf-488b-bfe5-a09d351b35fc/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 Cd2Sb2O7 / Imma (74) / materials id 16281](https://mdr.nims.go.jp/datasets/034db9d0-31a1-425c-b2ab-a41deec56382)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 Cd Sb   1.0     7.2680038500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2572921699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3927051099999996 O Cd Sb  28   8   8Direct   0.2086541500000000  0.1176025200000000  0.4387871200000000   0.2086541500000000  0.8823974800000000  0.5612128800000000   0.7913458500000000  0.3823974800000000  0.4387871200000000   0.7913458500000000  0.6176025199999999  0.5612128800000000   0.7913458500000000  0.8823974800000000  0.5612128800000000   0.7913458500000000  0.1176025200000000  0.4387871200000000   0.2086541500000000  0.6176025199999999  0.5612128800000000   0.2086541500000000  0.3823974800000000  0.4387871200000000   0.5000000000000000  0.7500000000000000  0.6508072499999999   0.5000000000000000  0.2500000000000000  0.3491927500000000   0.0000000000000000  0.0978186500000000  0.7376779200000000   0.0000000000000000  0.9021813500000000  0.2623220800000000   0.5000000000000000  0.9021813500000000  0.2376779200000000   0.5000000000000000  0.0978186500000000  0.7623220800000000   0.7086541500000000  0.6176025199999999  0.9387871200000000   0.7086541500000000  0.3823974800000000  0.0612128800000000   0.2913458500000000  0.8823974800000000  0.9387871200000000   0.2913458500000000  0.1176025200000000  0.0612128800000000   0.2913458500000000  0.3823974800000000  0.0612128800000000   0.2913458500000000  0.6176025199999999  0.9387871200000000   0.7086541500000000  0.1176025200000000  0.0612128800000000   0.7086541500000000  0.8823974800000000  0.9387871200000000   0.0000000000000000  0.2500000000000000  0.1508072500000000   0.0000000000000000  0.7500000000000000  0.8491927500000001   0.5000000000000000  0.5978186500000000  0.2376779200000000   0.5000000000000000  0.4021813500000000  0.7623220800000000   0.0000000000000000  0.4021813500000000  0.7376779200000000   0.0000000000000000  0.5978186500000000  0.2623220800000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000