# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8766f7b2-3a12-4aaf-ae9f-31793babcfd5/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 CdSeO3 / P2_1/c (14) / materials id 559203](https://mdr.nims.go.jp/datasets/15aed4c5-48ff-4deb-8cb7-98ecc0b89c26)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 Cd Se O   1.0     5.7491257700000000    0.0000000000000000   -0.0304497700000000     0.0000000000000000   12.9699941499999998    0.0000000000000000    -1.7174046199999999    0.0000000000000000    8.4795688600000005 Cd Se O   8   8  24Direct   0.3808457100000000  0.2449278100000000  0.8501611500000000   0.8147944600000000  0.4241549200000000  0.1109026900000000   0.6191542900000000  0.7449278100000001  0.6498388500000001   0.1852055400000000  0.9241549200000000  0.3890973100000000   0.6191542900000000  0.7550721900000000  0.1498388500000000   0.8147944600000000  0.0758450800000000  0.6109026900000001   0.3808457100000000  0.2550721900000000  0.3501611500000000   0.1852055400000000  0.5758450800000000  0.8890973100000000   0.5818685900000000  0.0255841500000000  0.2311201300000000   0.0272362600000000  0.6694723000000000  0.4841294000000000   0.5818685900000000  0.4744158500000000  0.7311201300000000   0.9727637400000000  0.1694723000000000  0.0158706000000000   0.0272362600000000  0.8305277000000000  0.9841294000000000   0.4181314100000000  0.5255841500000000  0.2688798700000000   0.4181314100000000  0.9744158500000000  0.7688798700000000   0.9727637400000000  0.3305277000000000  0.5158706000000000   0.9639168900000000  0.6507279400000000  0.6680672500000000   0.2395619800000000  0.7658146900000000  0.5086843200000000   0.8422827100000000  0.0186262800000000  0.3675093500000000   0.0360831100000000  0.1507279400000000  0.8319327500000000   0.8422827100000000  0.4813737200000000  0.8675093500000000   0.4543855900000000  0.5951968800000000  0.7216564000000000   0.1577172900000000  0.9813737200000000  0.6324906500000000   0.4006255900000000  0.4214579300000000  0.8472769200000000   0.1577172900000000  0.5186262800000000  0.1324906500000000   0.2324545700000000  0.2365554900000000  0.0844818500000000   0.2324545700000000  0.2634445100000000  0.5844818500000000   0.7604380200000000  0.2658146900000000  0.9913156800000000   0.7604380200000000  0.2341853100000000  0.4913156800000000   0.4006255900000000  0.0785420700000000  0.3472769200000000   0.5456144100000000  0.4048031200000000  0.2783436000000000   0.4543855900000000  0.9048031200000000  0.2216564000000000   0.5456144100000000  0.0951968800000000  0.7783436000000000   0.5993744100000000  0.5785420700000000  0.1527230800000000   0.7675454300000000  0.7634445100000000  0.9155181500000000   0.2395619800000000  0.7341853100000000  0.0086843200000000   0.9639168900000000  0.8492720600000000  0.1680672500000000   0.0360831100000000  0.3492720600000000  0.3319327500000000   0.7675454300000000  0.7365554900000000  0.4155181500000000   0.5993744100000000  0.9214579300000000  0.6527230800000000vasp-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     2 0.000 0.000 0.000