# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96671716-805d-4f51-b2f8-cd2142c7399e/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 Zn8B3H3O14 / R32 (155) / materials id 555808](https://mdr.nims.go.jp/datasets/d4863423-07ee-45a4-812c-5c31844b293e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   9</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   9</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  42</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 Zn B H O   1.0     8.1494300600000003    0.0000000000000000    0.0000000000000000    -4.0747150300000001    7.0576134499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5658997700000015 Zn B H O  24   9   9  42Direct   0.3333333300000000  0.6666666700000000  0.0747338800000000   0.1034254300000000  0.4587809500000000  0.4146161600000000   0.3553555200000000  0.8965745700000000  0.4146161600000000   0.5632412400000000  0.6886888600000001  0.9187171800000000   0.5412190500000000  0.6446444800000000  0.4146161600000000   0.3113111400000000  0.8745523800000000  0.9187171800000000   0.3333333300000000  0.6666666700000000  0.2585994500000000   0.1254476200000000  0.4367587600000000  0.9187171800000000   0.0000000000000000  0.0000000000000000  0.4080672200000000   0.7700921000000001  0.7921142900000000  0.7479494900000000   0.0220221900000000  0.2299079000000000  0.7479494900000000   0.2299079000000000  0.0220221900000000  0.2520505100000000   0.2078857100000000  0.9779778099999999  0.7479494900000000   0.9779778099999999  0.2078857100000000  0.2520505100000000   0.0000000000000000  0.0000000000000000  0.5919327800000000   0.7921142900000000  0.7700921000000001  0.2520505100000000   0.6666666700000000  0.3333333300000000  0.7414005500000000   0.4367587600000000  0.1254476200000000  0.0812828200000000   0.6886888600000001  0.5632412400000000  0.0812828200000000   0.8965745700000000  0.3553555200000000  0.5853838400000000   0.8745523800000000  0.3113111400000000  0.0812828200000000   0.6446444800000000  0.5412190500000000  0.5853838400000000   0.6666666700000000  0.3333333300000000  0.9252661200000000   0.4587809500000000  0.1034254300000000  0.5853838400000000   0.6310192600000000  0.9643526000000000  0.1666666700000000   0.0356474000000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.3689807400000000  0.1666666700000000   0.2976859300000000  0.2976859300000000  0.5000000000000000   0.7023140700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7023140700000000  0.5000000000000000   0.9643526000000000  0.6310192600000000  0.8333333300000000   0.3689807400000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.0356474000000000  0.8333333300000000   0.0000000000000000  0.1389228800000000  0.0000000000000000   0.8610771200000000  0.8610771200000000  0.0000000000000000   0.1389228800000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.4722562100000000  0.3333333300000000   0.5277437899999999  0.1944104500000000  0.3333333300000000   0.8055895500000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.8055895500000000  0.6666666700000000   0.1944104500000000  0.5277437899999999  0.6666666700000000   0.4722562100000000  0.6666666700000000  0.6666666700000000   0.4090667100000000  0.0757333800000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.3705945600000000   0.0000000000000000  0.2575999600000000  0.0000000000000000   0.2352670600000000  0.4039271100000000  0.2222715500000000   0.1686600600000000  0.7647329400000000  0.2222715500000000   0.8650320300000001  0.6666666700000000  0.1666666700000000   0.4313996100000000  0.5019933900000000  0.1110617900000000   0.9242666200000000  0.3333333300000000  0.3333333300000000   0.0705937700000000  0.5686003900000001  0.1110617900000000   0.5960728900000001  0.8313399400000000  0.2222715500000000   0.8016346400000001  0.1349679700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.9627387800000000   0.4980066100000000  0.9294062300000000  0.1110617900000000   0.3333333300000000  0.1983653600000000  0.1666666700000000   0.0757333800000000  0.4090667100000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.7039278900000000   0.6666666700000000  0.5909332899999999  0.3333333300000000   0.9019337300000000  0.7372604400000000  0.5556048800000000   0.8353267200000000  0.0980662700000000  0.5556048800000000   0.5316987000000000  0.0000000000000000  0.5000000000000000   0.0980662700000000  0.8353267200000000  0.4443951200000000   0.5909332899999999  0.6666666700000000  0.6666666700000000   0.7372604400000000  0.9019337300000000  0.4443951200000000   0.2627395600000000  0.1646732800000000  0.5556048800000000   0.4683013000000000  0.4683013000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2960721100000000   0.1646732800000000  0.2627395600000000  0.4443951200000000   0.0000000000000000  0.5316987000000000  0.5000000000000000   0.7424000399999999  0.7424000399999999  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0372612200000000   0.3333333300000000  0.9242666200000000  0.6666666700000000   0.5686003900000001  0.0705937700000000  0.8889382100000001   0.5019933900000000  0.4313996100000000  0.8889382100000001   0.1983653600000000  0.3333333300000000  0.8333333300000000   0.7647329400000000  0.1686600600000000  0.7777284500000000   0.2575999600000000  0.0000000000000000  0.0000000000000000   0.4039271100000000  0.2352670600000000  0.7777284500000000   0.9294062300000000  0.4980066100000000  0.8889382100000001   0.1349679700000000  0.8016346400000001  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.6294054400000000   0.8313399400000000  0.5960728900000001  0.7777284500000000   0.6666666700000000  0.8650320300000001  0.8333333300000000vasp-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     3     1 0.000 0.000 0.000