# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35d9d58c-7992-4d23-b9f7-eaadfe802265/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 NaSrAlF6 / Pna2_1 (33) / materials id 14722](https://mdr.nims.go.jp/datasets/20d86627-e6d2-433b-84e9-e6c8e608bf3a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 F Na Al Sr   1.0    18.2429112899999986    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3044127899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4008109399999995 F Na Al Sr  48   8   8   8Direct   0.1797952000000000  0.9695241700000000  0.1728280900000000   0.8202048000000000  0.0304758300000000  0.6728280900000000   0.6797952000000000  0.5304758300000000  0.1728280900000000   0.3202048000000000  0.4695241700000000  0.6728280900000000   0.0753584800000000  0.0526253700000000  0.4657347000000000   0.9246415200000000  0.9473746300000000  0.9657346999999999   0.5753584800000000  0.4473746300000000  0.4657347000000000   0.4246415200000000  0.5526253700000000  0.9657346999999999   0.2095107100000000  0.4818231900000000  0.1485388700000000   0.7904892900000000  0.5181768099999999  0.6485388700000000   0.7095107100000000  0.0181768100000000  0.1485388700000000   0.2904892900000000  0.9818231900000000  0.6485388700000000   0.4314316500000000  0.8301408299999999  0.7500030700000000   0.5685683500000001  0.1698591700000000  0.2500030700000000   0.9314316499999999  0.6698591700000001  0.7500030700000000   0.0685683500000000  0.3301408300000000  0.2500030700000000   0.3111574600000000  0.8111304600000000  0.1027012500000000   0.0576562600000000  0.8113958300000000  0.0383148400000000   0.6888425400000000  0.1888695400000000  0.6027012500000000   0.1888425400000000  0.3111304600000000  0.6027012500000000   0.4617787100000000  0.0376934100000000  0.9936546400000000   0.5382212900000001  0.9623065900000000  0.4936546400000000   0.9617787100000000  0.4623065900000000  0.9936546400000000   0.0382212900000000  0.5376934099999999  0.4936546400000000   0.2100351900000000  0.5038836000000000  0.8411637900000000   0.7899648100000000  0.4961164000000000  0.3411637900000000   0.7100351899999999  0.9961164000000000  0.8411637900000000   0.2899648100000000  0.0038836000000000  0.3411637900000000   0.1829892000000000  0.6965051000000000  0.3908250000000000   0.8170108000000000  0.3034949000000000  0.8908250000000000   0.6829892000000000  0.8034949000000000  0.3908250000000000   0.3170108000000000  0.1965051000000000  0.8908250000000000   0.1898634100000000  0.0302350900000000  0.8263952000000000   0.8101365899999999  0.9697649100000000  0.3263952000000000   0.6898634100000001  0.4697649100000000  0.8263952000000000   0.3101365900000000  0.5302350900000000  0.3263952000000000   0.0603961300000000  0.5239228500000002  0.8160154100000000   0.9396038700000000  0.4760771500000000  0.3160154100000000   0.5603961300000000  0.9760771499999999  0.8160154100000000   0.4396038700000000  0.0239228500000000  0.3160154100000000   0.4638316800000000  0.4907767500000000  0.2960804000000000   0.5361683200000000  0.5092232500000000  0.7960804000000000   0.9638316800000000  0.0092232500000000  0.2960804000000000   0.0361683200000000  0.9907767500000000  0.7960804000000000   0.4423437400000000  0.3113958300000000  0.5383148400000000   0.5576562600000000  0.6886041700000001  0.0383148400000000   0.9423437400000000  0.1886041700000000  0.5383148400000000   0.8111574600000000  0.6888695400000000  0.1027012500000000   0.3131370000000000  0.7552489600000000  0.8683740700000000   0.6868630000000000  0.2447510400000000  0.3683740700000000   0.8131370000000000  0.7447510399999999  0.8683740700000000   0.1868630000000000  0.2552489600000000  0.3683740700000000   0.4332508300000000  0.2625016800000000  0.7727738000000000   0.5667491700000000  0.7374983200000000  0.2727738000000000   0.9332508300000000  0.2374983200000000  0.7727738000000000   0.0667491700000000  0.7625016800000000  0.2727738000000000   0.9940303100000000  0.7377457300000000  0.8983077400000000   0.0059696900000000  0.2622542700000000  0.3983077400000000   0.4940303100000000  0.7622542700000000  0.8983077400000000   0.5059696900000000  0.2377457300000000  0.3983077400000000   0.2539406400000000  0.2514846600000000  0.7421759800000001   0.7460593600000001  0.7485153400000000  0.2421759800000000   0.7539406399999999  0.2485153400000000  0.7421759800000001   0.2460593600000000  0.7514846600000000  0.2421759800000000   0.1339837100000000  0.7525328400000000  0.6399674100000000   0.8660162900000000  0.2474671600000000  0.1399674100000000   0.6339837100000000  0.7474671600000000  0.6399674100000000   0.3660162900000000  0.2525328400000000  0.1399674100000000   0.3851513200000000  0.7528541300000000  0.5023457900000000   0.6148486799999999  0.2471458700000000  0.0023457900000000   0.8851513200000000  0.7471458700000000  0.5023457900000000   0.1148486800000000  0.2528541300000000  0.0023457900000000vasp-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     1     4     2 0.000 0.000 0.000