# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce1ddbfb-4d76-49f5-bbf5-d777fa398c3e/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(BO2)2 / P6_3 (173) / materials id 13335](https://mdr.nims.go.jp/datasets/80e09f36-9028-4064-a251-967415b21d7d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  64</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>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 B O Cd   1.0     8.8852075100000008    0.0000000000000000    0.0000000000000000    -4.4426037699999998    7.6948154300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1778033499999996 B O Cd  16  32   8Direct   0.8233039700000000  0.1523610500000000  0.6548044500000000   0.1523610500000000  0.3290571000000000  0.1548044500000000   0.6709429000000000  0.8233039700000000  0.1548044500000000   0.3290571000000000  0.1766960300000000  0.6548044500000000   0.8476389500000000  0.6709429000000000  0.6548044500000000   0.1766960300000000  0.8476389500000000  0.1548044500000000   0.1530129600000000  0.3272447100000000  0.7684321199999999   0.3272447100000000  0.1742317500000000  0.2684321200000000   0.6666666700000000  0.3333333300000000  0.2460863100000000   0.3333333300000000  0.6666666700000000  0.7460863099999999   0.6666666700000000  0.3333333300000000  0.6341874599999999   0.3333333300000000  0.6666666700000000  0.1341874600000000   0.8469870400000000  0.6727552900000000  0.2684321200000000   0.6727552900000000  0.8257682500000000  0.7684321199999999   0.1742317500000000  0.8469870400000000  0.7684321199999999   0.8257682500000000  0.1530129600000000  0.2684321200000000   0.2921665700000000  0.9939632200000000  0.2802052700000000   0.2982033700000000  0.2921665700000000  0.7802052700000000   0.1895496800000000  0.6929049199999999  0.2057647200000000   0.6929049199999999  0.5033552500000000  0.7057647200000000   0.4966447500000000  0.1895496800000000  0.7057647200000000   0.5033552500000000  0.8104503199999999  0.2057647200000000   0.3070950800000000  0.4966447500000000  0.2057647200000000   0.8104503199999999  0.3070950800000000  0.7057647200000000   0.6666666700000000  0.3333333300000000  0.4391067300000000   0.3333333300000000  0.6666666700000000  0.9391067300000000   0.9079598799999999  0.6694147900000000  0.4621146200000000   0.6694147900000000  0.7614549200000000  0.9621146200000000   0.2385450800000000  0.9079598799999999  0.9621146200000000   0.7614549200000000  0.0920401200000000  0.4621146200000000   0.3305852100000000  0.2385450800000000  0.4621146200000000   0.0920401200000000  0.3305852100000000  0.9621146200000000   0.9965113700000000  0.8147207500000000  0.1712834500000000   0.8147207500000000  0.8182093900000000  0.6712834500000000   0.1817906100000000  0.9965113700000000  0.6712834500000000   0.8182093900000000  0.0034886300000000  0.1712834500000000   0.1852792500000000  0.1817906100000000  0.1712834500000000   0.0034886300000000  0.1852792500000000  0.6712834500000000   0.7928930000000000  0.5076394900000001  0.1683534000000000   0.5076394900000001  0.7147464900000000  0.6683534000000000   0.2852535100000000  0.7928930000000000  0.6683534000000000   0.7147464900000000  0.2071070000000000  0.1683534000000000   0.4923605100000000  0.2852535100000000  0.1683534000000000   0.2071070000000000  0.4923605100000000  0.6683534000000000   0.7017966300000000  0.7078334300000000  0.2802052700000000   0.7078334300000000  0.0060367800000000  0.7802052700000000   0.9939632200000000  0.7017966300000000  0.7802052700000000   0.0060367800000000  0.2982033700000000  0.2802052700000000   0.0000000000000000  0.0000000000000000  0.9353395900000000   0.0000000000000000  0.0000000000000000  0.4353395900000000   0.9563367600000000  0.4798143200000000  0.9588042600000000   0.4798143200000000  0.5234775600000000  0.4588042600000000   0.4765224400000000  0.9563367600000000  0.4588042600000000   0.5234775600000000  0.0436632400000000  0.9588042600000000   0.5201856800000000  0.4765224400000000  0.9588042600000000   0.0436632400000000  0.5201856800000000  0.4588042600000000vasp-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     3     3 0.000 0.000 0.000