# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3db38333-95b1-4c8b-bde9-80f1e56bb7ed/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 Ba2LaCl7 / C2/c (15) / materials id 756251](https://mdr.nims.go.jp/datasets/1a1610c5-8785-453e-b37e-67904efca79a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  56</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 = 341.213600     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 La Cl   1.0    16.1947558399999991    0.0000000000000000    0.0166213800000000     0.0000000000000000    8.0007729500000000    0.0000000000000000    -5.5167725000000001    0.0000000000000000    8.2890525499999992 Ba La Cl   8   4  28Direct   0.6898314400000001  0.0038429700000000  0.7863385700000000   0.8101685600000000  0.5038429700000000  0.7136614299999999   0.1898314400000000  0.4961570300000000  0.2863385700000000   0.3101685600000000  0.9961570300000000  0.2136614300000000   0.1898314400000000  0.5038429700000000  0.7863385700000000   0.3101685600000000  0.0038429700000000  0.7136614299999999   0.6898314400000001  0.9961570300000000  0.2863385700000000   0.8101685600000000  0.4961570300000000  0.2136614300000000   0.0000000000000000  0.0097864400000000  0.7500000000000000   0.0000000000000000  0.9902135600000000  0.2500000000000000   0.5000000000000000  0.5097864400000001  0.7500000000000000   0.5000000000000000  0.4902135600000000  0.2500000000000000   0.6955881100000000  0.6191037600000000  0.8595194800000000   0.8677014700000000  0.2520405600000000  0.0285023700000000   0.1322985300000000  0.2520405600000000  0.4714976300000000   0.1955881100000000  0.8808962400000000  0.3595194800000000   0.5879697500000001  0.3460801500000000  0.5821244400000001   0.0000000000000000  0.6251677099999999  0.2500000000000000   0.0879697500000000  0.1539198500000000  0.0821244400000000   0.9120302500000000  0.8460801500000000  0.9178755600000000   0.0000000000000000  0.3748322900000000  0.7500000000000000   0.4120302500000000  0.6539198500000001  0.4178755600000000   0.8044118900000000  0.1191037600000000  0.6404805200000000   0.8677014700000000  0.7479594400000000  0.5285023700000000   0.1322985300000000  0.7479594400000000  0.9714976300000000   0.3044118900000000  0.3808962400000000  0.1404805200000000   0.1955881100000000  0.1191037600000000  0.8595194800000000   0.3677014700000000  0.7520405600000000  0.0285023700000000   0.6322985300000000  0.7520405600000000  0.4714976300000000   0.6955881100000000  0.3808962400000000  0.3595194800000000   0.0879697500000000  0.8460801500000000  0.5821244400000001   0.5000000000000000  0.1251677100000000  0.2500000000000000   0.5879697500000001  0.6539198500000001  0.0821244400000000   0.4120302500000000  0.3460801500000000  0.9178755600000000   0.5000000000000000  0.8748322900000001  0.7500000000000000   0.9120302500000000  0.1539198500000000  0.4178755600000000   0.3044118900000000  0.6191037600000000  0.6404805200000000   0.3677014700000000  0.2479594400000000  0.5285023700000000   0.6322985300000000  0.2479594400000000  0.9714976300000000   0.8044118900000000  0.8808962400000000  0.1404805200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     2     2 0.000 0.000 0.000