# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79d6f36b-10f7-46b2-a660-5bd77636c12e/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 BeH8SO8 / I-4c2 (120) / materials id 23996](https://mdr.nims.go.jp/datasets/ce462e24-8495-446d-b7f6-688e42d7b307)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 H Be O S   1.0     7.8820045500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8820045500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0193888599999994 H Be O S  32   4  32   4Direct   0.1265439000000000  0.7188692100000000  0.6353472000000000   0.7669833000000000  0.5369822200000001  0.1320571400000000   0.3734561000000000  0.7811307900000000  0.1353472000000000   0.7188692100000000  0.8734561000000001  0.3646528000000000   0.7811307900000000  0.6265438999999999  0.8646528000000000   0.6265438999999999  0.7811307900000000  0.6353472000000000   0.2811307900000000  0.8734561000000001  0.8646528000000000   0.7188692100000000  0.1265439000000000  0.8646528000000000   0.3734561000000000  0.2188692100000000  0.6353472000000000   0.2330167000000000  0.5369822200000001  0.6320571400000000   0.7669833000000000  0.4630177800000000  0.6320571400000000   0.0369822200000000  0.2669833000000000  0.8679428600000000   0.9630177800000000  0.7330167000000001  0.8679428600000000   0.7330167000000001  0.9630177800000000  0.6320571400000000   0.4630177800000000  0.7669833000000000  0.8679428600000000   0.0369822200000000  0.7330167000000001  0.3679428600000000   0.6265438999999999  0.2188692100000000  0.1353472000000000   0.2669833000000000  0.0369822200000000  0.6320571400000000   0.8734561000000001  0.2811307900000000  0.6353472000000000   0.2188692100000000  0.3734561000000000  0.8646528000000000   0.2811307900000000  0.1265439000000000  0.3646528000000000   0.1265439000000000  0.2811307900000000  0.1353472000000000   0.7811307900000000  0.3734561000000000  0.3646528000000000   0.2188692100000000  0.6265438999999999  0.3646528000000000   0.8734561000000001  0.7188692100000000  0.1353472000000000   0.7330167000000001  0.0369822200000000  0.1320571400000000   0.2669833000000000  0.9630177800000000  0.1320571400000000   0.5369822200000001  0.7669833000000000  0.3679428600000000   0.4630177800000000  0.2330167000000000  0.3679428600000000   0.2330167000000000  0.4630177800000000  0.1320571400000000   0.9630177800000000  0.2669833000000000  0.3679428600000000   0.5369822200000001  0.2330167000000000  0.8679428600000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.9127896600000001  0.8709222400000000  0.4238574900000000   0.1401781100000000  0.6042048700000000  0.6733665300000000   0.8957951300000000  0.6401781100000000  0.8266334700000000   0.6401781100000000  0.8957951300000000  0.6733665300000000   0.3957951300000000  0.8598218900000000  0.8266334700000000   0.6042048700000000  0.1401781100000000  0.8266334700000000   0.3598218900000000  0.1042048700000000  0.6733665300000000   0.6290777599999999  0.4127896600000000  0.0761425100000000   0.8709222400000000  0.0872103400000000  0.5761425099999999   0.8598218900000000  0.3957951300000000  0.6733665300000000   0.5872103399999999  0.6290777599999999  0.9238574900000001   0.6290777599999999  0.5872103399999999  0.5761425099999999   0.5872103399999999  0.3709222400000000  0.4238574900000000   0.9127896600000001  0.1290777600000000  0.9238574900000001   0.8709222400000000  0.9127896600000001  0.0761425100000000   0.1042048700000000  0.3598218900000000  0.8266334700000000   0.4127896600000000  0.3709222400000000  0.9238574900000001   0.6401781100000000  0.1042048700000000  0.1733665300000000   0.3957951300000000  0.1401781100000000  0.3266334700000000   0.1401781100000000  0.3957951300000000  0.1733665300000000   0.8957951300000000  0.3598218900000000  0.3266334700000000   0.1042048700000000  0.6401781100000000  0.3266334700000000   0.8598218900000000  0.6042048700000000  0.1733665300000000   0.1290777600000000  0.9127896600000001  0.5761425099999999   0.3709222400000000  0.5872103399999999  0.0761425100000000   0.3598218900000000  0.8957951300000000  0.1733665300000000   0.0872103400000000  0.1290777600000000  0.4238574900000000   0.1290777600000000  0.0872103400000000  0.0761425100000000   0.0872103400000000  0.8709222400000000  0.9238574900000001   0.4127896600000000  0.6290777599999999  0.4238574900000000   0.3709222400000000  0.4127896600000000  0.5761425099999999   0.6042048700000000  0.8598218900000000  0.3266334700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     2     2     2 0.000 0.000 0.000