# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb6f7320-9b85-4719-a1d9-81ecfe516b65/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 Ba7Cu3H17 / P31c (159) / materials id 707874](https://mdr.nims.go.jp/datasets/474cc37b-0554-4391-bfc7-aaf6fabf1249)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  68</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu H   1.0    11.5712752299999995    0.0000000000000000    0.0000000000000000    -5.7856376200000001   10.0210183100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4299298499999997 Ba Cu H  14   6  34Direct   0.7286804200000000  0.8526947200000000  0.3260985000000000   0.1240143100000000  0.2713195800000000  0.3260985000000000   0.1473052800000000  0.8759856900000000  0.3260985000000000   0.2713195800000000  0.1240143100000000  0.8260985000000001   0.8759856900000000  0.1473052800000000  0.8260985000000001   0.8526947200000000  0.7286804200000000  0.8260985000000001   0.8969946400000000  0.4414675600000000  0.4716552500000000   0.5444729200000000  0.1030053600000000  0.4716552500000000   0.5585324400000000  0.4555270800000000  0.4716552500000000   0.1030053600000000  0.5444729200000000  0.9716552500000000   0.4555270800000000  0.5585324400000000  0.9716552500000000   0.4414675600000000  0.8969946400000000  0.9716552500000000   0.3333333300000000  0.6666666700000000  0.4928731300000000   0.6666666700000000  0.3333333300000000  0.9928731300000000   0.8185149300000000  0.1607827500000000  0.2371813000000000   0.3422678100000000  0.1814850700000000  0.2371813000000000   0.8392172500000000  0.6577321899999999  0.2371813000000000   0.1814850700000000  0.3422678100000000  0.7371813000000000   0.6577321899999999  0.8392172500000000  0.7371813000000000   0.1607827500000000  0.8185149300000000  0.7371813000000000   0.6697412800000000  0.0750077100000000  0.1538088800000000   0.4052664300000000  0.3302587200000000  0.1538088800000000   0.9249922900000001  0.5947335700000000  0.1538088800000000   0.3302587200000000  0.4052664300000000  0.6538088799999999   0.5947335700000000  0.9249922900000001  0.6538088799999999   0.0750077100000000  0.6697412800000000  0.6538088799999999   0.8235870700000000  0.1694227000000000  0.4561058300000000   0.3458356400000000  0.1764129300000000  0.4561058300000000   0.8305773000000000  0.6541643600000000  0.4561058300000000   0.1764129300000000  0.3458356400000000  0.9561058300000000   0.6541643600000000  0.8305773000000000  0.9561058300000000   0.1694227000000000  0.8235870700000000  0.9561058300000000   0.9026821300000000  0.3085236700000000  0.1479257900000000   0.4058415500000000  0.0973178700000000  0.1479257900000000   0.6914763300000000  0.5941584500000000  0.1479257900000000   0.0973178700000000  0.4058415500000000  0.6479257899999999   0.5941584500000000  0.6914763300000000  0.6479257899999999   0.3085236700000000  0.9026821300000000  0.6479257899999999   0.9014479100000000  0.0867562500000000  0.1705412400000000   0.1853083400000000  0.0985520900000000  0.1705412400000000   0.9132437500000000  0.8146916600000000  0.1705412400000000   0.0985520900000000  0.1853083400000000  0.6705412399999999   0.8146916600000000  0.9132437500000000  0.6705412399999999   0.0867562500000000  0.9014479100000000  0.6705412399999999   0.5029247600000000  0.6275515100000000  0.3110977700000000   0.1246267600000000  0.4970752400000000  0.3110977700000000   0.3724484900000000  0.8753732400000001  0.3110977700000000   0.4970752400000000  0.1246267600000000  0.8110977699999999   0.8753732400000001  0.3724484900000000  0.8110977699999999   0.6275515100000000  0.5029247600000000  0.8110977699999999   0.3333333300000000  0.6666666700000000  0.8272746300000000   0.6666666700000000  0.3333333300000000  0.3272746300000000   0.3333333300000000  0.6666666700000000  0.1349928200000000   0.6666666700000000  0.3333333300000000  0.6349928200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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