# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd12e989-850b-49fd-9d4d-bee5359e1e41/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 Na2PtO3 / C2/c (15) / materials id 557450](https://mdr.nims.go.jp/datasets/dca3c25d-6a88-4a1a-9d26-2e645c7c1701)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  48</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 Na Pt O   1.0     5.4455261699999999    0.0000000000000000    0.0048725200000000     0.0000000000000000    9.4336949699999995    0.0000000000000000    -1.8516180900000001    0.0000000000000000   10.5137412500000007 Na Pt O  16   8  24Direct   0.5000000000000000  0.4151146100000000  0.7500000000000000   0.2395809600000000  0.0799607000000000  0.9999298300000000   0.0000000000000000  0.0848853900000000  0.2500000000000000   0.7604190399999999  0.0799607000000000  0.5000701700000000   0.2604190400000000  0.4200393000000000  0.0000701700000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7395809600000001  0.4200393000000000  0.4999298300000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.9151146100000001  0.7500000000000000   0.7395809600000001  0.5799607000000000  0.9999298300000000   0.5000000000000000  0.5848853899999999  0.2500000000000000   0.2604190400000000  0.5799607000000000  0.5000701700000000   0.7604190399999999  0.9200393000000000  0.0000701700000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2395809600000000  0.9200393000000000  0.4999298300000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.2508289300000000  0.2500000000000000   0.0000000000000000  0.4177261900000000  0.2500000000000000   0.0000000000000000  0.2491710700000000  0.7500000000000000   0.5000000000000000  0.0822738100000000  0.7500000000000000   0.0000000000000000  0.7508289299999999  0.2500000000000000   0.5000000000000000  0.9177261900000000  0.2500000000000000   0.5000000000000000  0.7491710700000001  0.7500000000000000   0.0000000000000000  0.5822738100000000  0.7500000000000000   0.3969197500000000  0.0844757800000000  0.3536058500000000   0.8541559300000000  0.2652439100000000  0.3536992800000000   0.8969197500000000  0.4155242200000000  0.8536058500000000   0.1030802500000000  0.4155242200000000  0.6463941500000000   0.3541559300000000  0.2347560900000000  0.8536992800000001   0.1458440700000000  0.2652439100000000  0.1463007200000000   0.8543990299999999  0.0960170400000000  0.8537108600000000   0.6458440700000000  0.2347560900000000  0.6463007199999999   0.3543990300000000  0.4039829600000000  0.3537108600000000   0.6456009700000001  0.4039829600000000  0.1462891400000000   0.1456009700000000  0.0960170400000000  0.6462891399999999   0.6030802500000000  0.0844757800000000  0.1463941500000000   0.8969197500000000  0.5844757800000000  0.3536058500000000   0.3541559300000000  0.7652439100000000  0.3536992800000000   0.3969197500000000  0.9155242200000000  0.8536058500000000   0.6030802500000000  0.9155242200000000  0.6463941500000000   0.8541559300000000  0.7347560900000000  0.8536992800000001   0.6458440700000000  0.7652439100000000  0.1463007200000000   0.3543990300000000  0.5960170400000000  0.8537108600000000   0.1458440700000000  0.7347560900000000  0.6463007199999999   0.8543990299999999  0.9039829600000000  0.3537108600000000   0.1456009700000000  0.9039829600000000  0.1462891400000000   0.6456009700000001  0.5960170400000000  0.6462891399999999   0.1030802500000000  0.5844757800000000  0.1463941500000000vasp-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     4     2     2 0.000 0.000 0.000