# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c2503b1-8841-4950-a852-69e14cda5319/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 Sr2Nb2O7 / Pna2_1 (33) / materials id 15590](https://mdr.nims.go.jp/datasets/c70401ac-b6a1-490c-82e6-663a2ddbfa5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Sr Nb   1.0    26.9836595000000017    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9052521799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7036550999999998 O Sr Nb  56  16  16Direct   0.0337270400000000  0.3898993200000000  0.4357726300000000   0.9662729600000000  0.6101006800000000  0.9357726300000000   0.5337270400000000  0.1101006800000000  0.4357726300000000   0.4662729600000000  0.8898993200000000  0.9357726300000000   0.0529019700000000  0.3514620300000000  0.9534392900000001   0.9470980300000000  0.6485379700000000  0.4534392900000000   0.5529019700000000  0.1485379700000000  0.9534392900000001   0.4470980300000000  0.8514620300000000  0.4534392900000000   0.1000848700000000  0.1247510100000000  0.3032082600000000   0.8999151300000000  0.8752489900000000  0.8032082600000000   0.6000848700000000  0.3752489900000000  0.3032082600000000   0.3999151300000000  0.6247510100000000  0.8032082600000000   0.1389889100000000  0.4141238700000000  0.5458624399999998   0.8610110900000000  0.5858761299999999  0.0458624400000000   0.6389889100000000  0.0858761300000000  0.5458624399999998   0.3610110900000000  0.9141238700000001  0.0458624400000000   0.1577922700000000  0.3591610600000000  0.0544117000000000   0.8422077299999999  0.6408389400000001  0.5544117000000000   0.6577922700000001  0.1408389400000000  0.0544117000000000   0.3422077300000000  0.8591610600000000  0.5544117000000000   0.1986418800000000  0.1248295400000000  0.7176177699999999   0.2955216900000000  0.1245953800000000  0.3189266500000000   0.8013581200000000  0.8751704600000000  0.2176177700000000   0.3013581200000000  0.6248295400000000  0.2176177700000000   0.2425531800000000  0.4003524000000000  0.4946541700000000   0.7574468200000000  0.5996475999999999  0.9946541700000000   0.7425531800000000  0.0996476000000000  0.4946541700000000   0.2574468200000000  0.9003524000000001  0.9946541700000000   0.2568159900000000  0.3487496300000000  0.9950441500000000   0.7431840100000000  0.6512503700000001  0.4950441500000000   0.7568159900000000  0.1512503700000000  0.9950441500000000   0.2431840100000000  0.8487496300000000  0.4950441500000000   0.0377884100000000  0.8575265900000000  0.4470344200000000   0.9622115900000000  0.1424734100000000  0.9470344200000000   0.5377884100000000  0.6424734100000000  0.4470344200000000   0.4622115900000000  0.3575265900000000  0.9470344200000000   0.0481489800000000  0.8943695400000000  0.9670508500000000   0.9518510200000000  0.1056304600000000  0.4670508500000000   0.5481489800000000  0.6056304600000000  0.9670508500000000   0.4518510200000000  0.3943695400000000  0.4670508500000000   0.0985300700000000  0.6240852700000000  0.1934814800000000   0.9014699300000000  0.3759147300000000  0.6934814800000000   0.5985300700000000  0.8759147300000000  0.1934814800000000   0.4014699300000000  0.1240852700000000  0.6934814800000000   0.1406465800000000  0.8358841900000000  0.5406455800000001   0.8593534200000000  0.1641158100000000  0.0406455800000000   0.6406465800000001  0.6641158100000000  0.5406455800000001   0.3593534200000000  0.3358841900000000  0.0406455800000000   0.1574401400000000  0.8905615600000000  0.0514589400000000   0.8425598599999999  0.1094384400000000  0.5514589400000001   0.6574401400000001  0.6094384400000000  0.0514589400000000   0.3425598600000000  0.3905615600000000  0.5514589400000001   0.2044783100000000  0.6245953799999999  0.8189266500000000   0.7955216899999999  0.3754046200000000  0.3189266500000000   0.7044783100000001  0.8754046200000000  0.8189266500000000   0.6986418800000000  0.3751704600000000  0.7176177699999999   0.0367421100000000  0.1246718200000000  0.6744772299999999   0.9632578899999999  0.8753281800000000  0.1744772300000000   0.5367421100000001  0.3753281800000000  0.6744772299999999   0.4632578900000000  0.6246718200000000  0.1744772300000000   0.2012305500000000  0.1244754000000000  0.2541943100000000   0.7987694500000000  0.8755246000000000  0.7541943100000000   0.7012305500000000  0.3755246000000000  0.2541943100000000   0.2987694500000000  0.6244754000000000  0.7541943100000000   0.3055857600000000  0.1242349400000000  0.7564073500000000   0.6944142400000000  0.8757650600000000  0.2564073500000000   0.8055857600000000  0.3757650600000000  0.7564073500000000   0.1944142400000000  0.6242349400000000  0.2564073500000000   0.4502582700000000  0.1209210100000000  0.2289175400000000   0.5497417300000000  0.8790789900000000  0.7289175400000000   0.9502582700000000  0.3790789900000000  0.2289175400000000   0.0497417300000000  0.6209210100000000  0.7289175400000000   0.0879235000000000  0.3716926600000000  0.2262510500000000   0.9120765000000000  0.6283073400000000  0.7262510500000000   0.5879235000000000  0.1283073400000000  0.2262510500000000   0.4120765000000000  0.8716926600000000  0.7262510500000000   0.1920247100000000  0.3775202600000000  0.7508037100000000   0.8079752900000000  0.6224797399999999  0.2508037100000000   0.6920247100000000  0.1224797400000000  0.7508037100000000   0.3079752900000000  0.8775202600000001  0.2508037100000000   0.3068847500000000  0.3719796700000000  0.2491394800000000   0.6931152500000000  0.6280203300000000  0.7491394800000000   0.8068847500000000  0.1280203300000000  0.2491394800000000   0.1931152500000000  0.8719796700000000  0.7491394800000000   0.4107124300000000  0.3764563300000000  0.7276009600000000   0.5892875700000000  0.6235436700000000  0.2276009600000000   0.9107124300000000  0.1235436700000000  0.7276009600000000   0.0892875700000000  0.8764563300000000  0.2276009600000000vasp-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     3     3 0.000 0.000 0.000