# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22b2ddfa-afa8-460c-ad0a-77983aad60b6/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 RbInPHO5 / P4_32_12 (96) / materials id 733729](https://mdr.nims.go.jp/datasets/7c5672f2-c214-4923-9da1-8d47eff2196d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 Rb In P H O   1.0     9.4012827199999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4012827199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2505977399999999 Rb In P H O   8   8   8   8  40Direct   0.4806232900000000  0.8164659900000000  0.2930117000000000   0.5193767100000000  0.1835340100000000  0.7930117000000000   0.3164659900000000  0.0193767100000000  0.5430117000000000   0.6835340100000000  0.9806232900000000  0.0430117000000000   0.1835340100000000  0.5193767100000000  0.2069883000000000   0.8164659900000000  0.4806232900000000  0.7069883000000000   0.0193767100000000  0.3164659900000000  0.4569883000000000   0.9806232900000000  0.6835340100000000  0.9569883000000000   0.0935481500000000  0.9064518500000001  0.2500000000000000   0.9064518500000001  0.0935481500000000  0.7500000000000000   0.4064518500000000  0.4064518500000000  0.5000000000000000   0.5935481499999999  0.5935481499999999  0.0000000000000000   0.6547968900000001  0.3452031100000000  0.2500000000000000   0.3452031100000000  0.6547968900000001  0.7500000000000000   0.8452031100000000  0.8452031100000000  0.5000000000000000   0.1547968900000000  0.1547968900000000  0.0000000000000000   0.3423975400000000  0.1865018700000000  0.2543515500000000   0.6576024600000000  0.8134981300000000  0.7543515500000000   0.6865018700000001  0.1576024600000000  0.5043515500000000   0.3134981300000000  0.8423975400000000  0.0043515500000000   0.8134981300000000  0.6576024600000000  0.2456484500000000   0.1865018700000000  0.3423975400000000  0.7456484500000000   0.1576024600000000  0.6865018700000001  0.4956484500000000   0.8423975400000000  0.3134981300000000  0.9956484500000000   0.6240694000000000  0.5592278900000001  0.3986151900000000   0.3759306000000000  0.4407721100000000  0.8986151900000000   0.0592278900000000  0.8759306000000000  0.6486151900000000   0.9407721100000001  0.1240694000000000  0.1486151900000000   0.4407721100000000  0.3759306000000000  0.1013848100000000   0.5592278900000001  0.6240694000000000  0.6013848100000000   0.8759306000000000  0.0592278900000000  0.3513848100000000   0.1240694000000000  0.9407721100000001  0.8513848100000000   0.3316175500000000  0.0053042500000000  0.9928550600000000   0.6683824500000000  0.9946957500000000  0.4928550600000000   0.5053042500000000  0.1683824500000000  0.2428550600000000   0.4946957500000000  0.8316175500000000  0.7428550600000000   0.9946957500000000  0.6683824500000000  0.5071449400000000   0.0053042500000000  0.3316175500000000  0.0071449400000000   0.1683824500000000  0.5053042500000000  0.7571449400000000   0.8316175500000000  0.4946957500000000  0.2571449400000000   0.2106818600000000  0.8028081900000000  0.1078394200000000   0.7893181400000000  0.1971918100000000  0.6078394200000000   0.3028081900000000  0.2893181400000000  0.3578394200000000   0.6971918100000001  0.7106818600000000  0.8578394200000000   0.1971918100000000  0.7893181400000000  0.3921605800000000   0.8028081900000000  0.2106818600000000  0.8921605800000000   0.2893181400000000  0.3028081900000000  0.6421605800000000   0.7106818600000000  0.6971918100000001  0.1421605800000000   0.2769475900000000  0.0398221000000000  0.2822595300000000   0.7230524100000000  0.9601779000000000  0.7822595300000000   0.5398221000000001  0.2230524100000000  0.5322595299999999   0.4601779000000000  0.7769475900000000  0.0322595300000000   0.9601779000000000  0.7230524100000000  0.2177404700000000   0.0398221000000000  0.2769475900000000  0.7177404700000001   0.2230524100000000  0.5398221000000001  0.4677404700000000   0.7769475900000000  0.4601779000000000  0.9677404700000000   0.2813577600000000  0.2530068000000000  0.1377468200000000   0.7186422400000000  0.7469932000000000  0.6377468200000000   0.7530068000000000  0.2186422400000000  0.3877468200000000   0.2469932000000000  0.7813577600000000  0.8877468200000000   0.7469932000000000  0.7186422400000000  0.3622531800000000   0.2530068000000000  0.2813577600000000  0.8622531800000000   0.2186422400000000  0.7530068000000000  0.6122531800000000   0.7813577600000000  0.2469932000000000  0.1122531800000000   0.9478261600000000  0.9884159000000000  0.3763136200000000   0.0521738400000000  0.0115841000000000  0.8763136200000000   0.4884159000000000  0.5521738400000000  0.6263136200000000   0.5115841000000000  0.4478261600000000  0.1263136200000000   0.0115841000000000  0.0521738400000000  0.1236863800000000   0.9884159000000000  0.9478261600000000  0.6236863800000000   0.5521738400000000  0.4884159000000000  0.3736863800000000   0.4478261600000000  0.5115841000000000  0.8736863800000000vasp-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