# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a6852a6-0c6f-49d2-9808-28e3e7eddba2/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 Cd3H2CSeO8 / Pnma (62) / materials id 697981](https://mdr.nims.go.jp/datasets/901f450b-d61c-40ac-bf04-d5f821d32106)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>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 H C Se O   1.0     6.5262991200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4888867599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4086241200000007 Cd H C Se O  12   8   4   4  32Direct   0.4680610200000000  0.5462177200000000  0.6662460000000000   0.9680610200000000  0.9537822800000000  0.8337540000000000   0.5319389800000001  0.0462177200000000  0.3337540000000000   0.0319389800000000  0.4537822800000000  0.1662460000000000   0.5319389800000001  0.4537822800000000  0.3337540000000000   0.0319389800000000  0.0462177200000000  0.1662460000000000   0.4680610200000000  0.9537822800000000  0.6662460000000000   0.9680610200000000  0.5462177200000000  0.8337540000000000   0.2463817800000000  0.2500000000000000  0.8746950500000000   0.7463817800000000  0.2500000000000000  0.6253049500000001   0.7536182200000000  0.7500000000000000  0.1253049500000000   0.2536182200000000  0.7500000000000000  0.3746950500000000   0.3614236000000000  0.4920841400000000  0.9040904000000000   0.8614236000000000  0.0079158600000000  0.5959095999999999   0.6385764000000000  0.9920841400000000  0.0959096000000000   0.1385764000000000  0.5079158600000000  0.4040904000000000   0.6385764000000000  0.5079158600000000  0.0959096000000000   0.1385764000000000  0.9920841400000000  0.4040904000000000   0.3614236000000000  0.0079158600000000  0.9040904000000000   0.8614236000000000  0.4920841400000000  0.5959095999999999   0.6204758400000000  0.7500000000000000  0.8538382500000000   0.1204758400000000  0.7500000000000000  0.6461617500000000   0.3795241600000000  0.2500000000000000  0.1461617500000000   0.8795241600000000  0.2500000000000000  0.3538382500000000   0.7510182700000000  0.2500000000000000  0.9761814000000000   0.2510182700000000  0.2500000000000000  0.5238186000000000   0.2489817300000000  0.7500000000000000  0.0238186000000000   0.7489817300000000  0.7500000000000000  0.4761814000000000   0.6178469500000000  0.2500000000000000  0.8353943500000001   0.1178469500000000  0.2500000000000000  0.6646056499999999   0.3821530500000000  0.7500000000000000  0.1646056500000000   0.8821530500000000  0.7500000000000000  0.3353943500000000   0.9299398800000001  0.1287501600000000  0.9609281000000000   0.4299398800000000  0.3712498400000000  0.5390718999999999   0.0700601200000000  0.6287501600000001  0.0390719000000000   0.5700601199999999  0.8712498399999999  0.4609281000000000   0.0700601200000000  0.8712498399999999  0.0390719000000000   0.5700601199999999  0.6287501600000001  0.4609281000000000   0.9299398800000001  0.3712498400000000  0.9609281000000000   0.4299398800000000  0.1287501600000000  0.5390718999999999   0.5438687500000000  0.7500000000000000  0.7383071299999999   0.0438687500000000  0.7500000000000000  0.7616928700000000   0.4561312500000000  0.2500000000000000  0.2616928700000000   0.9561312500000000  0.2500000000000000  0.2383071300000000   0.2896376300000000  0.4637249600000000  0.8264772000000000   0.7896376300000000  0.0362750400000000  0.6735228000000000   0.7103623700000000  0.9637249600000000  0.1735228000000000   0.2103623700000000  0.5362750400000000  0.3264772000000000   0.7103623700000000  0.5362750400000000  0.1735228000000000   0.2103623700000000  0.9637249600000000  0.3264772000000000   0.2896376300000000  0.0362750400000000  0.8264772000000000   0.7896376300000000  0.4637249600000000  0.6735228000000000   0.6564209000000000  0.6430483499999999  0.9116359500000000   0.1564209000000000  0.8569516500000001  0.5883640500000000   0.3435791000000000  0.1430483500000000  0.0883640500000000   0.8435791000000000  0.3569516500000000  0.4116359500000000   0.3435791000000000  0.3569516500000000  0.0883640500000000   0.8435791000000000  0.1430483500000000  0.4116359500000000   0.6564209000000000  0.8569516500000001  0.9116359500000000   0.1564209000000000  0.6430483499999999  0.5883640500000000vasp-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