# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55ce1418-6e57-41a9-94d7-8646398ac8d3/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 Ba2Na2B10H2O19 / C2 (5) / materials id 697960](https://mdr.nims.go.jp/datasets/946ae0dc-501e-4497-88dd-64af4448753c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  76</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 Na B H O   1.0    11.4985689999999998    0.0000000000000000   -0.0413402700000000     0.0000000000000000    6.6896139200000002    0.0000000000000000    -0.5930619900000000    0.0000000000000000    9.2539777599999997 Ba Na B H O   4   4  20   4  38Direct   0.3307609600000000  0.9934924500000000  0.1062991500000000   0.6692390400000000  0.9934924500000000  0.8937008500000000   0.8307609600000000  0.4934924500000000  0.1062991500000000   0.1692390400000000  0.4934924500000000  0.8937008500000000   0.5000000000000000  0.8024470800000000  0.5000000000000000   0.5000000000000000  0.2868430200000000  0.5000000000000000   0.0000000000000000  0.3024470800000000  0.5000000000000000   0.0000000000000000  0.7868430200000001  0.5000000000000000   0.2516810800000000  0.0600971300000000  0.5239180299999999   0.7483189200000000  0.0600971300000000  0.4760819700000000   0.3384444100000000  0.0167729600000000  0.7732539300000000   0.6615555900000001  0.0167729600000000  0.2267460700000000   0.1197377900000000  0.0561936000000000  0.7299184000000001   0.8802622100000000  0.0561936000000000  0.2700816000000000   0.4694571100000000  0.3251472100000000  0.8273831300000000   0.5305428900000000  0.3251472100000000  0.1726168700000000   0.4494490100000000  0.6906740700000000  0.8620334300000000   0.5505509900000001  0.6906740700000000  0.1379665700000000   0.7516810800000000  0.5600971299999999  0.5239180299999999   0.2483189200000000  0.5600971299999999  0.4760819700000000   0.8384444100000000  0.5167729599999999  0.7732539300000000   0.1615555900000000  0.5167729599999999  0.2267460700000000   0.6197377900000001  0.5561936000000001  0.7299184000000001   0.3802622100000000  0.5561936000000001  0.2700816000000000   0.9694571100000000  0.8251472100000000  0.8273831300000000   0.0305428900000000  0.8251472100000000  0.1726168700000000   0.9494490100000000  0.1906740700000000  0.8620334300000000   0.0505509900000000  0.1906740700000000  0.1379665700000000   0.7882234000000000  0.1740757400000000  0.6814631600000001   0.2117766000000000  0.1740757400000000  0.3185368400000000   0.2882234000000000  0.6740757399999999  0.6814631600000001   0.7117766000000000  0.6740757399999999  0.3185368400000000   0.5720520900000000  0.3528135600000000  0.7617848200000000   0.4279479100000000  0.3528135600000000  0.2382151800000000   0.0933526800000000  0.9804090800000000  0.1240835400000000   0.9066473200000000  0.9804090800000000  0.8759164600000000   0.1411928000000000  0.0545927400000000  0.5709332899999999   0.8588072000000000  0.0545927400000000  0.4290667100000000   0.2282245400000000  0.1025651200000000  0.8139656800000000   0.7717754600000000  0.1025651200000000  0.1860343200000000   0.3510771800000000  0.0354496700000000  0.6137268700000000   0.6489228200000000  0.0354496700000000  0.3862731300000000   0.7299426700000000  0.0905905500000000  0.6194698199999999   0.2700573300000000  0.0905905500000000  0.3805301800000000   0.5321248100000000  0.7079350799999999  0.7487768900000000   0.4678751900000000  0.7079350799999999  0.2512231100000000   0.3427918800000000  0.8058480600000000  0.8187497900000000   0.6572081200000000  0.8058480600000000  0.1812502100000000   0.4359887700000000  0.1284482100000000  0.8484999200000000   0.5640112300000000  0.1284482100000000  0.1515000800000000   0.5000000000000000  0.7657994800000000  0.0000000000000000   0.0720520900000000  0.8528135600000000  0.7617848200000000   0.9279479100000000  0.8528135600000000  0.2382151800000000   0.5933526800000000  0.4804090800000000  0.1240835400000000   0.4066473200000000  0.4804090800000000  0.8759164600000000   0.6411928000000000  0.5545927399999999  0.5709332899999999   0.3588072000000000  0.5545927399999999  0.4290667100000000   0.7282245400000000  0.6025651200000000  0.8139656800000000   0.2717754600000000  0.6025651200000000  0.1860343200000000   0.8510771800000000  0.5354496700000000  0.6137268700000000   0.1489228200000000  0.5354496700000000  0.3862731300000000   0.2299426700000000  0.5905905499999999  0.6194698199999999   0.7700573300000000  0.5905905499999999  0.3805301800000000   0.0321248100000000  0.2079350800000000  0.7487768900000000   0.9678751900000000  0.2079350800000000  0.2512231100000000   0.8427918800000000  0.3058480600000000  0.8187497900000000   0.1572081200000000  0.3058480600000000  0.1812502100000000   0.9359887700000000  0.6284482100000000  0.8484999200000000   0.0640112300000000  0.6284482100000000  0.1515000800000000   0.0000000000000000  0.2657994800000000  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     3     2 0.000 0.000 0.000