# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c438aeaf-deaa-4957-96a0-7f304001e362/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 K2Mg2Be3F12 / P2_13 (198) / materials id 13613](https://mdr.nims.go.jp/datasets/42d3b3ae-f519-40c0-9bfb-29723570e4b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Be F Mg K   1.0     9.9190067400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9190067400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9190067400000004 Be F Mg K  12  48   8   8Direct   0.6264875599999999  0.4596359700000000  0.2714496100000000   0.8735124400000001  0.5403640300000000  0.7714496100000000   0.3735124400000000  0.9596359700000000  0.2285503900000000   0.1264875600000000  0.0403640300000000  0.7285503900000000   0.9596359700000000  0.2285503900000000  0.3735124400000000   0.7285503900000000  0.1264875600000000  0.0403640300000000   0.2285503900000000  0.3735124400000000  0.9596359700000000   0.5403640300000000  0.7714496100000000  0.8735124400000001   0.7714496100000000  0.8735124400000001  0.5403640300000000   0.0403640300000000  0.7285503900000000  0.1264875600000000   0.4596359700000000  0.2714496100000000  0.6264875599999999   0.2714496100000000  0.6264875599999999  0.4596359700000000   0.4187130100000000  0.6530313100000000  0.5005894700000000   0.4241090600000000  0.8117822800000000  0.2366635200000000   0.0758909400000000  0.1882177200000000  0.7366635200000000   0.8117822800000000  0.2366635200000000  0.4241090600000000   0.9784248500000000  0.4469908000000000  0.7005895500000000   0.5215751500000000  0.5530092000000000  0.2005895500000000   0.2005895500000000  0.5215751500000000  0.5530092000000000   0.5530092000000000  0.2005895500000000  0.5215751500000000   0.9469908000000000  0.7994104500000000  0.0215751500000000   0.7005895500000000  0.9784248500000000  0.4469908000000000   0.4469908000000000  0.7005895500000000  0.9784248500000000   0.2994104500000000  0.4784248500000000  0.0530092000000000   0.7994104500000000  0.0215751500000000  0.9469908000000000   0.0530092000000000  0.2994104500000000  0.4784248500000000   0.0215751500000000  0.9469908000000000  0.7994104500000000   0.4784248500000000  0.0530092000000000  0.2994104500000000   0.6530313100000000  0.5005894700000000  0.4187130100000000   0.9241090600000000  0.6882177199999999  0.7633364800000000   0.5005894700000000  0.4187130100000000  0.6530313100000000   0.9994105300000000  0.5812869899999999  0.1530313100000000   0.9187130100000001  0.8469686900000000  0.4994105300000000   0.4994105300000000  0.9187130100000001  0.8469686900000000   0.0812869900000000  0.3469686900000000  0.0005894700000000   0.5812869899999999  0.1530313100000000  0.9994105300000000   0.0005894700000000  0.0812869900000000  0.3469686900000000   0.1530313100000000  0.9994105300000000  0.5812869899999999   0.3469686900000000  0.0005894700000000  0.0812869900000000   0.8469686900000000  0.4994105300000000  0.9187130100000001   0.7585474600000000  0.4809826700000000  0.1903491000000000   0.1903491000000000  0.7585474600000000  0.4809826700000000   0.4809826700000000  0.1903491000000000  0.7585474600000000   0.0190173300000000  0.8096509000000001  0.2585474600000000   0.6903490999999999  0.7414525400000000  0.5190173300000001   0.5190173300000001  0.6903490999999999  0.7414525400000000   0.3096509000000000  0.2414525400000000  0.9809826699999999   0.8096509000000001  0.2585474600000000  0.0190173300000000   0.9809826699999999  0.3096509000000000  0.2414525400000000   0.2585474600000000  0.0190173300000000  0.8096509000000001   0.2414525400000000  0.9809826699999999  0.3096509000000000   0.7414525400000000  0.5190173300000001  0.6903490999999999   0.5758909400000001  0.3117822800000000  0.2633364800000000   0.2633364800000000  0.5758909400000001  0.3117822800000000   0.3117822800000000  0.2633364800000000  0.5758909400000001   0.1882177200000000  0.7366635200000000  0.0758909400000000   0.7633364800000000  0.9241090600000000  0.6882177199999999   0.7366635200000000  0.0758909400000000  0.1882177200000000   0.2366635200000000  0.4241090600000000  0.8117822800000000   0.6882177199999999  0.7633364800000000  0.9241090600000000   0.1472041000000000  0.3527959000000000  0.6472040999999999   0.3527959000000000  0.6472040999999999  0.1472041000000000   0.6472040999999999  0.1472041000000000  0.3527959000000000   0.8527959000000001  0.8527959000000001  0.8527959000000001   0.4150524700000000  0.0849475300000000  0.9150524700000000   0.0849475300000000  0.9150524700000000  0.4150524700000000   0.9150524700000000  0.4150524700000000  0.0849475300000000   0.5849475300000000  0.5849475300000000  0.5849475300000000   0.7027442500000001  0.7972557500000000  0.2027442500000000   0.7972557500000000  0.2027442500000000  0.7027442500000001   0.2027442500000000  0.7027442500000001  0.7972557500000000   0.2972557500000000  0.2972557500000000  0.2972557500000000   0.9355632600000000  0.5644367400000000  0.4355632600000000   0.5644367400000000  0.4355632600000000  0.9355632600000000   0.4355632600000000  0.9355632600000000  0.5644367400000000   0.0644367400000000  0.0644367400000000  0.0644367400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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