# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60fb9420-48a4-4835-b4a0-5787093f7c99/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 CdTeO3 / P2_1/c (14) / materials id 28290](https://mdr.nims.go.jp/datasets/6d422265-efd6-441b-b182-ac5e8b911b23)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     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>  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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 Te   1.0     7.8245632399999998    0.0000000000000000    0.0557696000000000     0.0000000000000000   11.1710537799999994    0.0000000000000000    -2.9722406600000002    0.0000000000000000    6.7278790800000001 O Cd Te  24   8   8Direct   0.2036036600000000  0.0810663100000000  0.4934427900000000   0.7963963400000000  0.5810663100000000  0.0065572100000000   0.7963963400000000  0.9189336900000000  0.5065572100000000   0.2036036600000000  0.4189336900000000  0.9934427900000000   0.5093035500000000  0.3678783300000000  0.4327804100000000   0.4906964500000000  0.8678783300000000  0.0672195900000000   0.4906964500000000  0.6321216700000001  0.5672195900000000   0.5093035500000000  0.1321216700000000  0.9327804100000000   0.6961364299999999  0.1651072100000000  0.3332769900000000   0.3038635700000000  0.6651072099999999  0.1667230100000000   0.3038635700000000  0.8348927900000001  0.6667230100000000   0.6961364299999999  0.3348927900000000  0.8332769900000000   0.9946210900000000  0.3705696900000000  0.2348469300000000   0.0053789100000000  0.8705696900000000  0.2651530700000000   0.0053789100000000  0.6294303100000000  0.7651530700000000   0.9946210900000000  0.1294303100000000  0.7348469300000000   0.9492743900000000  0.4103175500000000  0.6088444900000001   0.0507256100000000  0.9103175500000000  0.8911555100000000   0.0507256100000000  0.5896824500000000  0.3911555100000000   0.9492743900000000  0.0896824500000000  0.1088444900000000   0.2947514700000000  0.3260161500000000  0.6539460200000000   0.7052485300000000  0.8260161500000001  0.8460539800000000   0.7052485300000000  0.6739838499999999  0.3460539800000000   0.2947514700000000  0.1739838500000000  0.1539460200000000   0.2688245200000000  0.0101227200000000  0.8092529800000000   0.7311754800000000  0.5101227200000000  0.6907470200000000   0.7311754800000000  0.9898772800000000  0.1907470200000000   0.2688245200000000  0.4898772800000000  0.3092529800000000   0.0006181800000000  0.2315475600000000  0.4685595100000000   0.9993818200000000  0.7315475600000000  0.0314404900000000   0.9993818200000000  0.7684524400000000  0.5314404900000000   0.0006181800000000  0.2684524400000000  0.9685595100000000   0.5014410100000000  0.2516615300000000  0.6280980000000000   0.4985589900000000  0.7516615300000000  0.8719020000000000   0.4985589900000000  0.7483384700000000  0.3719020000000000   0.5014410100000000  0.2483384700000000  0.1280980000000000   0.8300907000000000  0.0005799700000000  0.7455356600000000   0.1699093000000000  0.5005799700000000  0.7544643400000000   0.1699093000000000  0.9994200300000000  0.2544643400000000   0.8300907000000000  0.4994200300000000  0.2455356600000000vasp-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