# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66ad7c56-ce38-4a49-b7eb-e7e870d893ff/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 Na2B2Se7 / C2/c (15) / materials id 5004](https://mdr.nims.go.jp/datasets/d5f0e378-3645-4b01-a6ba-c1aa822aae6b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  56</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B Na Se   1.0    14.7524762200000001    0.0000000000000000    0.1335119800000000     0.0000000000000000    6.6908108000000004    0.0000000000000000    -5.6697088100000004    0.0000000000000000   10.1908447700000000 B Na Se   8   8  28Direct   0.6183820200000000  0.7808763900000000  0.8477018199999999   0.3816179800000000  0.7808763900000000  0.6522981800000001   0.3816179800000000  0.2191236100000000  0.1522981800000000   0.6183820200000000  0.2191236100000000  0.3477018200000000   0.1183820200000000  0.2808763900000000  0.8477018199999999   0.8816179800000000  0.2808763900000000  0.6522981800000001   0.8816179800000000  0.7191236100000000  0.1522981800000000   0.1183820200000000  0.7191236100000000  0.3477018200000000   0.8932840200000000  0.2159104600000000  0.9677458200000000   0.6067159799999999  0.7159104600000000  0.5322541800000000   0.1067159800000000  0.7840895400000000  0.0322541800000000   0.3932840200000000  0.2840895400000000  0.4677458200000000   0.3932840200000000  0.7159104600000000  0.9677458200000000   0.1067159800000000  0.2159104600000000  0.5322541800000000   0.6067159799999999  0.2840895400000000  0.0322541800000000   0.8932840200000000  0.7840895400000000  0.4677458200000000   0.5000000000000000  0.9816037600000000  0.7500000000000000   0.5000000000000000  0.0183962400000000  0.2500000000000000   0.8792941100000000  0.6803191200000001  0.9783648900000000   0.6207058900000000  0.1803191200000000  0.5216351100000001   0.1207058900000000  0.3196808800000000  0.0216351100000000   0.3792941100000000  0.8196808799999999  0.4783648900000000   0.7393551500000000  0.8885579700000000  0.8275773100000000   0.7606448500000000  0.3885579700000000  0.6724226900000000   0.2606448500000000  0.1114420300000000  0.1724226900000000   0.2393551500000000  0.6114420300000001  0.3275773100000000   0.5873970800000000  0.4993467500000000  0.7715779000000000   0.4126029200000000  0.4993467500000000  0.7284221000000000   0.4126029200000000  0.5006532500000000  0.2284221000000000   0.5873970800000000  0.5006532500000000  0.2715779000000000   0.0000000000000000  0.4816037600000000  0.7500000000000000   0.0000000000000000  0.5183962400000000  0.2500000000000000   0.3792941100000000  0.1803191200000000  0.9783648900000000   0.1207058900000000  0.6803191200000001  0.5216351100000001   0.6207058900000000  0.8196808799999999  0.0216351100000000   0.8792941100000000  0.3196808800000000  0.4783648900000000   0.2393551500000000  0.3885579700000000  0.8275773100000000   0.2606448500000000  0.8885579700000000  0.6724226900000000   0.7606448500000000  0.6114420300000001  0.1724226900000000   0.7393551500000000  0.1114420300000000  0.3275773100000000   0.0873970800000000  0.9993467500000000  0.7715779000000000   0.9126029200000000  0.9993467500000000  0.7284221000000000   0.9126029200000000  0.0006532500000000  0.2284221000000000   0.0873970800000000  0.0006532500000000  0.2715779000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     2 0.000 0.000 0.000