# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97aa58ec-27b5-440a-b371-ebe37038e2e8/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 Ba2B5ClO9 / Pnn2 (34) / materials id 555742](https://mdr.nims.go.jp/datasets/83f79e22-350e-4fae-8eca-f3d386bf4f5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  40</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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 Ba B Cl O   1.0    11.5975412900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6602727999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6960190099999997 Ba B Cl O   8  20   4  36Direct   0.7325088900000001  0.0198944100000000  0.9937657100000000   0.4561993900000000  0.7455296900000000  0.6497230199999999   0.2674911100000000  0.9801055900000000  0.9937657100000000   0.9561993900000000  0.7544703100000000  0.1497230200000000   0.0438006100000000  0.2455296900000000  0.1497230200000000   0.5438006100000000  0.2544703100000000  0.6497230199999999   0.2325088900000000  0.4801055900000000  0.4937657100000000   0.7674911100000000  0.5198944100000000  0.4937657100000000   0.8142645300000000  0.2709682500000000  0.8439530700000000   0.2015077700000000  0.8187711900000000  0.4974245300000000   0.5101587300000000  0.7518194600000000  0.1282882000000000   0.2984922300000000  0.3187711900000000  0.9974245300000000   0.7984922300000000  0.1812288100000000  0.4974245300000000   0.9898412700000000  0.2518194600000000  0.6282882000000001   0.2737839600000000  0.5433731399999999  0.9622790900000000   0.2262160400000000  0.0433731400000000  0.4622790900000000   0.3142645300000000  0.2290317500000000  0.3439530700000000   0.2146190600000000  0.2136265000000000  0.6778117800000000   0.2853809400000000  0.7136264999999999  0.1778117800000000   0.7015077700000000  0.6812288100000000  0.9974245300000000   0.1857354700000000  0.7290317500000000  0.8439530700000000   0.7737839600000000  0.9566268600000000  0.4622790900000000   0.7262160400000000  0.4566268600000000  0.9622790900000000   0.4898412700000000  0.2481805400000000  0.1282882000000000   0.6857354700000000  0.7709682500000000  0.3439530700000000   0.0101587300000000  0.7481805400000000  0.6282882000000001   0.7853809400000000  0.7863735000000001  0.6778117800000000   0.7146190600000000  0.2863735000000000  0.1778117800000000   0.0000000000000000  0.0000000000000000  0.0106916000000000   0.0000000000000000  0.5000000000000000  0.2738860400000000   0.5000000000000000  0.0000000000000000  0.7738860400000001   0.5000000000000000  0.5000000000000000  0.5106916000000000   0.4244240000000000  0.2955075100000000  0.9782337000000000   0.2697580400000000  0.7303919200000000  0.3915171700000000   0.7503328800000000  0.8795529600000001  0.3078487200000000   0.2331142500000000  0.8177519200000000  0.7112492300000000   0.7737389500000000  0.0690083500000000  0.4058267000000000   0.0755760000000000  0.7955075100000000  0.4782337000000000   0.2496671200000000  0.1204470400000000  0.3078487200000000   0.7697580400000000  0.7696080800000000  0.8915171700000000   0.2302419600000000  0.2303919200000000  0.8915171700000000   0.2668857500000000  0.3177519200000000  0.2112492300000000   0.3939593300000000  0.7681388600000000  0.0940313100000000   0.2737389500000000  0.4309916500000000  0.9058267000000000   0.7331142500000001  0.6822480799999999  0.2112492300000000   0.2067414200000000  0.0857555600000000  0.6493892600000000   0.1060406700000000  0.2681388600000000  0.5940313100000000   0.5755760000000000  0.7044924900000000  0.9782337000000000   0.9389691999999999  0.2902365700000000  0.8007634200000000   0.3083163100000000  0.2611365600000000  0.5554762700000000   0.7067414200000000  0.4142444400000000  0.1493892600000000   0.7932585800000000  0.9142444400000000  0.6493892600000000   0.6916836900000001  0.7388634400000000  0.5554762700000000   0.4389692000000000  0.2097634300000000  0.3007634200000000   0.8939593299999999  0.7318611400000000  0.5940313100000000   0.8083163100000000  0.2388634400000000  0.0554762700000000   0.6060406700000001  0.2318611400000000  0.0940313100000000   0.7262610500000000  0.5690083500000001  0.9058267000000000   0.2503328800000000  0.6204470399999999  0.8078487200000000   0.7302419600000001  0.2696080800000000  0.3915171700000000   0.2262610500000000  0.9309916499999999  0.4058267000000000   0.1916836900000000  0.7611365600000000  0.0554762700000000   0.0610308000000000  0.7097634300000000  0.8007634200000000   0.5610307999999999  0.7902365700000000  0.3007634200000000   0.7496671200000000  0.3795529600000000  0.8078487200000000   0.2932585800000000  0.5857555600000000  0.1493892600000000   0.7668857500000000  0.1822480800000000  0.7112492300000000   0.9244240000000000  0.2044924900000000  0.4782337000000000vasp-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     2     3 0.000 0.000 0.000