# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fea05c2-4ac7-4264-9a0e-bd2704917d9e/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 Ca9B2(CCl2)4 / Cmcm (63) / materials id 569892](https://mdr.nims.go.jp/datasets/d4cee443-2964-4525-9b17-c0ed6b021ec3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Ca B C Cl   1.0    11.4718254700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2776122799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0056722199999992 Ca B C Cl  36   8  16  32Direct   0.5000000000000000  0.3787812100000000  0.2500000000000000   0.3140461400000000  0.8785311099999999  0.2500000000000000   0.8197775400000000  0.8492491100000000  0.5505569000000000   0.3140461400000000  0.1214688900000000  0.7500000000000000   0.5000000000000000  0.8427324300000000  0.5911777100000000   0.1802224600000000  0.1507508900000000  0.4494431000000000   0.1802224600000000  0.8492491100000000  0.9494431000000000   0.5000000000000000  0.8427324300000000  0.9088222900000000   0.6859538600000000  0.1214688900000000  0.7500000000000000   0.5000000000000000  0.1572675700000000  0.0911777100000000   0.5000000000000000  0.1572675700000000  0.4088222900000000   0.5000000000000000  0.6212187900000000  0.7500000000000000   0.1802224600000000  0.1507508900000000  0.0505569000000000   0.8197775400000000  0.1507508900000000  0.0505569000000000   0.1802224600000000  0.8492491100000000  0.5505569000000000   0.8197775400000000  0.1507508900000000  0.4494431000000000   0.6859538600000000  0.8785311099999999  0.2500000000000000   0.8197775400000000  0.8492491100000000  0.9494431000000000   0.0000000000000000  0.8787812100000000  0.2500000000000000   0.8140461400000000  0.3785311100000000  0.2500000000000000   0.3197775400000000  0.3492491100000000  0.5505569000000000   0.8140461400000000  0.6214688900000001  0.7500000000000000   0.0000000000000000  0.3427324300000000  0.5911777100000000   0.6802224600000000  0.6507508900000001  0.4494431000000000   0.6802224600000000  0.3492491100000000  0.9494431000000000   0.0000000000000000  0.3427324300000000  0.9088222900000000   0.1859538600000000  0.6214688900000001  0.7500000000000000   0.0000000000000000  0.6572675700000000  0.0911777100000000   0.0000000000000000  0.6572675700000000  0.4088222900000000   0.0000000000000000  0.1212187900000000  0.7500000000000000   0.6802224600000000  0.6507508900000001  0.0505569000000000   0.3197775400000000  0.6507508900000001  0.0505569000000000   0.6802224600000000  0.3492491100000000  0.5505569000000000   0.3197775400000000  0.6507508900000001  0.4494431000000000   0.1859538600000000  0.3785311100000000  0.2500000000000000   0.3197775400000000  0.3492491100000000  0.9494431000000000   0.6661143700000001  0.2461633900000000  0.2500000000000000   0.3338856300000000  0.7538366100000000  0.7500000000000000   0.6661143700000001  0.7538366100000000  0.7500000000000000   0.3338856300000000  0.2461633900000000  0.2500000000000000   0.1661143700000000  0.7461633900000000  0.2500000000000000   0.8338856299999999  0.2538366100000000  0.7500000000000000   0.1661143700000000  0.2538366100000000  0.7500000000000000   0.8338856299999999  0.7461633900000000  0.2500000000000000   0.3303175300000000  0.7336735500000000  0.6310263100000000   0.6696824699999999  0.2663264500000000  0.3689736900000000   0.3303175300000000  0.7336735500000000  0.8689736900000000   0.3303175300000000  0.2663264500000000  0.3689736900000000   0.6696824699999999  0.7336735500000000  0.8689736900000000   0.6696824699999999  0.2663264500000000  0.1310263100000000   0.6696824699999999  0.7336735500000000  0.6310263100000000   0.3303175300000000  0.2663264500000000  0.1310263100000000   0.8303175300000000  0.2336735500000000  0.6310263100000000   0.1696824700000000  0.7663264500000000  0.3689736900000000   0.8303175300000000  0.2336735500000000  0.8689736900000000   0.8303175300000000  0.7663264500000000  0.3689736900000000   0.1696824700000000  0.2336735500000000  0.8689736900000000   0.1696824700000000  0.7663264500000000  0.1310263100000000   0.1696824700000000  0.2336735500000000  0.6310263100000000   0.8303175300000000  0.7663264500000000  0.1310263100000000   0.8383807400000001  0.0367643900000000  0.2500000000000000   0.5000000000000000  0.9885362900000000  0.7500000000000000   0.8383807400000001  0.9632356100000000  0.7500000000000000   0.5000000000000000  0.7763338600000000  0.1210808300000000   0.5000000000000000  0.2236661400000000  0.6210808299999999   0.1616192600000000  0.0367643900000000  0.2500000000000000   0.3406284000000000  0.0000000000000000  0.5000000000000000   0.6593716000000001  0.0000000000000000  0.0000000000000000   0.3406284000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7763338600000000  0.3789191700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6593716000000001  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2236661400000000  0.8789191700000000   0.1616192600000000  0.9632356100000000  0.7500000000000000   0.5000000000000000  0.0114637100000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3383807400000000  0.5367643900000000  0.2500000000000000   0.0000000000000000  0.4885362900000000  0.7500000000000000   0.3383807400000000  0.4632356100000000  0.7500000000000000   0.0000000000000000  0.2763338600000000  0.1210808300000000   0.0000000000000000  0.7236661400000000  0.6210808299999999   0.6616192599999999  0.5367643900000000  0.2500000000000000   0.8406283999999999  0.5000000000000000  0.5000000000000000   0.1593716000000000  0.5000000000000000  0.0000000000000000   0.8406283999999999  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2763338600000000  0.3789191700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1593716000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7236661400000000  0.8789191700000000   0.6616192599999999  0.4632356100000000  0.7500000000000000   0.0000000000000000  0.5114637100000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     1     2 0.000 0.000 0.000