# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6979399-ee01-4972-9a1c-2bfc55541529/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 BaH2Cl2O7 / C2/c (15) / materials id 24421](https://mdr.nims.go.jp/datasets/96ebb965-41ea-4fcc-a64b-422f09cc180c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 H O Cl Ba   1.0    12.5335892999999992    0.0000000000000000   -0.0035771900000000     0.0000000000000000    7.8540964799999999    0.0000000000000000    -5.9005691499999999    0.0000000000000000    6.6174887800000004 H O Cl Ba   8  28   8   4Direct   0.5435216700000001  0.7704560200000000  0.3690579700000000   0.9564783300000000  0.2704560200000000  0.1309420300000000   0.4564783300000000  0.2295439800000000  0.6309420299999999   0.0435216700000000  0.7295439800000000  0.8690579700000001   0.0435216700000000  0.2704560200000000  0.3690579700000000   0.4564783300000000  0.7704560200000000  0.1309420300000000   0.9564783300000000  0.7295439800000000  0.6309420299999999   0.5435216700000001  0.2295439800000000  0.8690579700000001   0.5000000000000000  0.6976967300000000  0.2500000000000000   0.5000000000000000  0.3023032700000000  0.7500000000000000   0.1895951500000000  0.5916936400000000  0.5266769100000002   0.8104048500000001  0.5916936400000000  0.9733230899999999   0.8104048500000001  0.4083063600000000  0.4733230900000000   0.1895951500000000  0.4083063600000000  0.0266769100000000   0.6127143600000000  0.8572693800000000  0.6101675100000000   0.3872856400000000  0.8572693800000000  0.8898324900000000   0.3872856400000000  0.1427306200000000  0.3898324900000000   0.6127143600000000  0.1427306200000000  0.1101675100000000   0.8469131200000000  0.9803052300000000  0.8612981500000000   0.6530868800000000  0.4803052300000000  0.6387018500000000   0.1530868800000000  0.0196947700000000  0.1387018500000000   0.3469131200000000  0.5196947700000000  0.3612981500000000   0.0000000000000000  0.1976967300000000  0.2500000000000000   0.0000000000000000  0.8023032700000000  0.7500000000000000   0.6895951499999999  0.0916936400000000  0.5266769100000002   0.3104048500000000  0.0916936400000000  0.9733230899999999   0.3104048500000000  0.9083063600000000  0.4733230900000000   0.6895951499999999  0.9083063600000000  0.0266769100000000   0.1127143600000000  0.3572693800000000  0.6101675100000000   0.8872856400000000  0.3572693800000000  0.8898324900000000   0.8872856400000000  0.6427306200000000  0.3898324900000000   0.1127143600000000  0.6427306200000000  0.1101675100000000   0.3469131200000000  0.4803052300000000  0.8612981500000000   0.1530868800000000  0.9803052300000000  0.6387018500000000   0.6530868800000000  0.5196947700000000  0.1387018500000000   0.8469131200000000  0.0196947700000000  0.3612981500000000   0.1931611400000000  0.4772706400000000  0.1885199000000000   0.8068388600000000  0.4772706400000000  0.3114801000000000   0.8068388600000000  0.5227293600000000  0.8114801000000000   0.1931611400000000  0.5227293600000000  0.6885199000000000   0.6931611400000000  0.9772706400000000  0.1885199000000000   0.3068388600000000  0.9772706400000000  0.3114801000000000   0.3068388600000000  0.0227293600000000  0.8114801000000000   0.6931611400000000  0.0227293600000000  0.6885199000000000   0.5000000000000000  0.3583982100000000  0.2500000000000000   0.5000000000000000  0.6416017899999999  0.7500000000000000   0.0000000000000000  0.8583982100000001  0.2500000000000000   0.0000000000000000  0.1416017900000000  0.7500000000000000vasp-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