# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c10cbfae-048e-42c8-a7f6-88caef07419f/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 Sb6S2O15 / Ccc2 (37) / materials id 27229](https://mdr.nims.go.jp/datasets/c392347b-3298-4f20-87cc-4915997b92b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 O S Sb   1.0    12.1619865500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.7986258399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8301060400000004 O S Sb  60   8  24Direct   0.5740035100000001  0.9137655700000000  0.3321389900000000   0.4259964900000000  0.0862344300000000  0.3321389900000000   0.4259964900000000  0.9137655700000000  0.8321389900000000   0.5740035100000001  0.0862344300000000  0.8321389900000000   0.5554433900000000  0.7845733900000000  0.2803807400000000   0.4445566100000000  0.2154266100000000  0.2803807400000000   0.4445566100000000  0.7845733900000000  0.7803807400000000   0.5554433900000000  0.2154266100000000  0.7803807400000000   0.7190182000000001  0.8450242200000000  0.1535476200000000   0.2809818000000000  0.1549757800000000  0.1535476200000000   0.2809818000000000  0.8450242200000000  0.6535476200000000   0.7190182000000001  0.1549757800000000  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0.5016123900000000  0.1182712800000000   0.7423210300000000  0.4983876100000000  0.1182712800000000   0.7423210300000000  0.5016123900000000  0.6182712800000000   0.2576789700000000  0.4983876100000000  0.6182712800000000   0.6542749500000000  0.6024880600000000  0.8292701400000000   0.3457250500000000  0.3975119400000000  0.8292701400000000   0.3457250500000000  0.6024880600000000  0.3292701400000000   0.6542749500000000  0.3975119400000000  0.3292701400000000   0.9915506500000000  0.1640039200000000  0.1082302200000000   0.0084493500000000  0.8359960800000000  0.1082302200000000   0.0084493500000000  0.1640039200000000  0.6082302200000000   0.9915506500000000  0.8359960800000000  0.6082302200000000   0.1845204800000000  0.3315613300000000  0.5629740000000000   0.8154795200000000  0.6684386700000000  0.5629740000000000   0.8154795200000000  0.3315613300000000  0.0629740000000000   0.1845204800000000  0.6684386700000000  0.0629740000000000   0.6308422400000000  0.8450521500000000  0.3398140200000000   0.3691577600000000  0.1549478500000000  0.3398140200000000   0.3691577600000000  0.8450521500000000  0.8398140199999999   0.6308422400000000  0.1549478500000000  0.8398140199999999   0.1308422400000000  0.3450521500000000  0.3398140200000000   0.8691577600000000  0.6549478500000000  0.3398140200000000   0.8691577600000000  0.3450521500000000  0.8398140199999999   0.1308422400000000  0.6549478500000000  0.8398140199999999   0.4068019200000000  0.2912985300000000  0.8782638400000000   0.5931980800000001  0.7087014700000001  0.8782638400000000   0.5931980800000001  0.2912985300000000  0.3782638400000000   0.4068019200000000  0.7087014700000001  0.3782638400000000   0.3128497300000000  0.9340091100000000  0.3885388400000000   0.6871502700000001  0.0659908900000000  0.3885388400000000   0.6871502700000001  0.9340091100000000  0.8885388400000001   0.3128497300000000  0.0659908900000000  0.8885388400000001   0.8923369600000000  0.9333591600000000  0.5003303900000000   0.1076630400000000  0.0666408400000000  0.5003303900000000   0.1076630400000000  0.9333591600000000  0.0003303900000000   0.8923369600000000  0.0666408400000000  0.0003303900000000   0.9068019200000000  0.7912985299999999  0.8782638400000000   0.0931980800000000  0.2087014700000000  0.8782638400000000   0.0931980800000000  0.7912985299999999  0.3782638400000000   0.9068019200000000  0.2087014700000000  0.3782638400000000   0.8128497299999999  0.4340091100000000  0.3885388400000000   0.1871502700000000  0.5659908900000000  0.3885388400000000   0.1871502700000000  0.4340091100000000  0.8885388400000001   0.8128497299999999  0.5659908900000000  0.8885388400000001   0.3923369600000000  0.4333591600000000  0.5003303900000000   0.6076630400000000  0.5666408400000000  0.5003303900000000   0.6076630400000000  0.4333591600000000  0.0003303900000000   0.3923369600000000  0.5666408400000000  0.0003303900000000vasp-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     1     3 0.000 0.000 0.000