# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f06f296-5857-435a-a750-dd321bcb20ec/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 Na3LiBe2F8 / P2_1/c (14) / materials id 556906](https://mdr.nims.go.jp/datasets/ea674318-2b5b-4993-9f0a-9a3c3232a037)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</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 = 648.744200     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 Na Li Be F   1.0     6.5152541900000003    0.0000000000000000    0.0020090300000000     0.0000000000000000    9.5716145000000008    0.0000000000000000    -0.6484368500000000    0.0000000000000000    9.9230213599999999 Na Li Be F  12   4   8  32Direct   0.6399153700000000  0.7777999900000000  0.3623813700000000   0.8333999500000000  0.0678652800000000  0.6090028800000000   0.3600846300000000  0.2777999900000000  0.1376186300000000   0.1666000500000000  0.5678652799999999  0.8909971200000000   0.3508859400000000  0.6126957399999999  0.5787660900000000   0.6491140600000000  0.3873042600000000  0.4212339100000000   0.3600846300000000  0.2222000100000000  0.6376186300000000   0.6399153700000000  0.7222000100000000  0.8623813700000000   0.8333999500000000  0.4321347200000000  0.1090028800000000   0.3508859400000000  0.8873042600000000  0.0787660900000000   0.1666000500000000  0.9321347200000000  0.3909971200000000   0.6491140600000000  0.1126957400000000  0.9212339100000000   0.0503553000000000  0.8730725400000000  0.8037293599999999   0.0503553000000000  0.6269274600000000  0.3037293600000000   0.9496447000000000  0.1269274600000000  0.1962706400000000   0.9496447000000000  0.3730725400000000  0.6962706400000001   0.6229159900000000  0.4200548900000000  0.8409197300000000   0.6229159900000000  0.0799451100000000  0.3409197300000000   0.1036238800000000  0.1646831900000000  0.9113389100000000   0.3770840100000000  0.9200548900000000  0.6590802700000000   0.8963761200000000  0.8353168100000000  0.0886610900000000   0.3770840100000000  0.5799451099999999  0.1590802700000000   0.8963761200000000  0.6646831900000000  0.5886610900000000   0.1036238800000000  0.3353168100000000  0.4113389100000000   0.8531858400000000  0.7841433700000000  0.6894085100000000   0.3187458600000000  0.8126098600000000  0.7706388500000000   0.3062497300000000  0.0978273300000000  0.9721557500000000   0.3062497300000000  0.4021726700000000  0.4721557500000000   0.9615585300000000  0.0539964100000000  0.8372975800000000   0.0162031600000000  0.7220700600000001  0.4678750300000000   0.5422276700000002  0.4786225600000000  0.2193577800000000   0.5422276700000002  0.0213774400000000  0.7193577799999999   0.6937502700000000  0.9021726700000000  0.0278442500000000   0.0162031600000000  0.7779299399999999  0.9678750300000000   0.6812541400000001  0.3126098600000000  0.7293611500000000   0.9837968400000000  0.2220700600000000  0.0321249700000000   0.3187458600000000  0.6873901400000000  0.2706388500000000   0.9615585300000000  0.4460035900000000  0.3372975800000000   0.8194314900000000  0.5064874500000001  0.8858479400000000   0.8194314900000000  0.9935125500000000  0.3858479400000000   0.5594636600000000  0.3380729100000000  0.9650026300000000   0.6812541400000001  0.1873901400000000  0.2293611500000000   0.4405363400000000  0.8380729099999999  0.5349973700000000   0.0384414700000000  0.5539964100000000  0.6627024200000000   0.5594636600000000  0.1619270900000000  0.4650026300000000   0.4577723300000000  0.5213774400000000  0.7806422200000001   0.1805685100000000  0.0064874500000000  0.6141520600000000   0.1805685100000000  0.4935125500000000  0.1141520600000000   0.4405363400000000  0.6619270900000001  0.0349973700000000   0.8531858400000000  0.7158566300000000  0.1894085100000000   0.4577723300000000  0.9786225600000000  0.2806422200000000   0.6937502700000000  0.5978273300000000  0.5278442500000000   0.1468141600000000  0.2158566300000000  0.3105914900000000   0.1468141600000000  0.2841433700000000  0.8105914900000000   0.9837968400000000  0.2779299400000000  0.5321249699999999   0.0384414700000000  0.9460035900000000  0.1627024200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000