# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d57e88b4-4c0b-4937-9477-66790d0805c8/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 Rb5H5(OF3)2 / Pccn (56) / materials id 555178](https://mdr.nims.go.jp/datasets/41683d58-e728-457b-8ffe-24059f8833e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  40</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Rb H O F   1.0    12.0633325399999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4837027000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9884063999999997 Rb H O F  20  20   8  24Direct   0.1590006300000000  0.5171452000000001  0.6119747600000001   0.3409993700000000  0.5171452000000001  0.1119747600000000   0.9528156600000000  0.1598349000000000  0.3668882400000000   0.0471843400000000  0.6598349000000000  0.1331117600000000   0.2500000000000000  0.2500000000000000  0.6994085700000000   0.7500000000000000  0.7500000000000000  0.8005914300000000   0.8409993700000000  0.0171452000000000  0.8880252399999999   0.2500000000000000  0.2500000000000000  0.1994085700000000   0.4528156600000000  0.6598349000000000  0.6331117600000000   0.6590006300000000  0.4828548000000000  0.8880252399999999   0.8409993700000000  0.4828548000000000  0.3880252400000000   0.5471843400000000  0.3401651000000000  0.3668882400000000   0.0471843400000000  0.8401651000000000  0.6331117600000000   0.9528156600000000  0.3401651000000000  0.8668882400000000   0.4528156600000000  0.8401651000000000  0.1331117600000000   0.3409993700000000  0.9828548000000000  0.6119747600000001   0.7500000000000000  0.7500000000000000  0.3005914300000000   0.5471843400000000  0.1598349000000000  0.8668882400000000   0.6590006300000000  0.0171452000000000  0.3880252400000000   0.1590006300000000  0.9828548000000000  0.1119747600000000   0.0611527700000000  0.1031695300000000  0.8328135900000000   0.4388472300000000  0.1031695300000000  0.3328135900000000   0.1077814800000000  0.0710559900000000  0.6181248300000000   0.4388472300000000  0.3968304700000000  0.8328135900000000   0.8922185200000000  0.5710559900000001  0.8818751700000000   0.8922185200000000  0.9289440100000000  0.3818751700000000   0.5611527700000001  0.8968304700000000  0.6671864100000000   0.3922185200000000  0.4289440100000000  0.6181248300000000   0.7500000000000000  0.2500000000000000  0.6297968899999999   0.5611527700000001  0.6031695300000000  0.1671864100000000   0.3922185200000000  0.0710559900000000  0.1181248300000000   0.6077814800000000  0.9289440100000000  0.8818751700000000   0.2500000000000000  0.7500000000000000  0.3702031100000000   0.7500000000000000  0.2500000000000000  0.1297968900000000   0.9388472300000000  0.8968304700000000  0.1671864100000000   0.0611527700000000  0.3968304700000000  0.3328135900000000   0.6077814800000000  0.5710559900000001  0.3818751700000000   0.9388472300000000  0.6031695300000000  0.6671864100000000   0.2500000000000000  0.7500000000000000  0.8702031100000001   0.1077814800000000  0.4289440100000000  0.1181248300000000   0.4402637500000000  0.0490973400000000  0.2304116100000000   0.0597362500000000  0.0490973400000000  0.7304116100000000   0.5597362500000000  0.5490973400000000  0.2695883900000000   0.5597362500000000  0.9509026600000000  0.7695883900000000   0.9402637500000000  0.9509026600000000  0.2695883900000000   0.0597362500000000  0.4509026600000000  0.2304116100000000   0.4402637500000000  0.4509026600000000  0.7304116100000000   0.9402637500000000  0.5490973400000000  0.7695883900000000   0.6744269000000001  0.5999625500000000  0.5552548500000001   0.3255731000000000  0.0999625500000000  0.9447451500000000   0.9471402000000000  0.8295033800000000  0.9947413500000000   0.8255730999999999  0.9000374500000000  0.5552548500000001   0.2611175400000000  0.8343605199999999  0.8694154900000000   0.7388824600000000  0.1656394800000000  0.1305845100000000   0.8255730999999999  0.5999625500000000  0.0552548500000000   0.2388824600000000  0.6656394800000001  0.8694154900000000   0.4471402000000000  0.3295033800000000  0.0052586500000000   0.0528598000000000  0.3295033800000000  0.5052586500000000   0.2611175400000000  0.6656394800000001  0.3694154900000000   0.3255731000000000  0.4000374500000000  0.4447451500000000   0.1744269000000000  0.4000374500000000  0.9447451500000000   0.6744269000000001  0.9000374500000000  0.0552548500000000   0.7388824600000000  0.3343605200000000  0.6305845100000000   0.2388824600000000  0.8343605199999999  0.3694154900000000   0.9471402000000000  0.6704966200000000  0.4947413500000000   0.1744269000000000  0.0999625500000000  0.4447451500000000   0.7611175400000000  0.1656394800000000  0.6305845100000000   0.5528598000000000  0.8295033800000000  0.4947413500000000   0.4471402000000000  0.1704966200000000  0.5052586500000000   0.0528598000000000  0.1704966200000000  0.0052586500000000   0.7611175400000000  0.3343605200000000  0.1305845100000000   0.5528598000000000  0.6704966200000000  0.9947413500000000vasp-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