# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/297b7dda-6068-4c7b-93f9-c3e07a16169d/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 Cd(IO3)2 / P2_12_12_1 (19) / materials id 27640](https://mdr.nims.go.jp/datasets/24226d0e-be8d-46d9-90e1-f9beea83e5ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</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>  32</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 Cd I   1.0     5.5598412000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7731709000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1386931900000015 O Cd I  24   4   8Direct   0.5402538600000000  0.6053457500000000  0.5156518200000000   0.0402538600000000  0.8946542500000000  0.4843481800000000   0.4597461400000000  0.1053457500000000  0.9843481800000000   0.9597461400000000  0.3946542500000000  0.0156518200000000   0.6018702200000000  0.4892595700000000  0.6641166600000000   0.1018702200000000  0.0107404300000000  0.3358833400000000   0.3981297800000000  0.9892595700000000  0.8358833400000000   0.8981297800000000  0.5107404300000000  0.1641166600000000   0.7148458900000000  0.1796927200000000  0.5450107700000000   0.2148458900000000  0.3203072800000000  0.4549892300000000   0.2851541100000000  0.6796927200000000  0.9549892300000000   0.7851541100000000  0.8203072800000000  0.0450107700000000   0.0457625800000000  0.0233080400000000  0.1636311600000000   0.5457625800000000  0.4766919600000000  0.8363688400000000   0.9542374200000000  0.5233080400000000  0.3363688400000000   0.4542374200000000  0.9766919600000000  0.6636311600000000   0.3613937100000000  0.3864695400000000  0.1238434100000000   0.8613937100000000  0.1135304600000000  0.8761565900000000   0.6386062900000000  0.8864695400000000  0.3761565900000000   0.1386062900000000  0.6135304600000000  0.6238434100000000   0.5202677300000000  0.0467269400000000  0.2104207500000000   0.0202677300000000  0.4532730600000000  0.7895792500000001   0.4797322700000000  0.5467269400000000  0.2895792500000000   0.9797322700000000  0.9532730600000000  0.7104207499999999   0.7088221699999999  0.1791271500000000  0.0943964400000000   0.2088221700000000  0.3208728500000000  0.9056035600000000   0.2911778300000000  0.6791271500000000  0.4056035600000000   0.7911778300000000  0.8208728500000000  0.5943964400000000   0.2503847700000000  0.7697273400000000  0.7120443400000001   0.7503847700000000  0.7302726600000000  0.2879556600000000   0.7496152300000001  0.2697273400000000  0.7879556599999999   0.2496152300000000  0.2302726600000000  0.2120443400000000   0.0479922500000000  0.6437847999999999  0.0768664100000000   0.5479922500000001  0.8562152000000001  0.9231335899999999   0.9520077500000000  0.1437848000000000  0.4231335900000000   0.4520077500000000  0.3562152000000000  0.5768664100000001vasp-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     3     1 0.000 0.000 0.000