# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae4a5b3c-d70c-4ebb-a090-1f87c6c96d03/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 Rb2SrP2O7 / C2/c (15) / materials id 14354](https://mdr.nims.go.jp/datasets/da341ffd-8d35-4183-af21-60bd54fb73de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</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 O P Rb Sr   1.0    10.2812906599999998    0.0000000000000000   -0.0309454500000000     0.0000000000000000    5.8850931900000001    0.0000000000000000    -3.9430829699999999    0.0000000000000000   12.9032182399999993 O P Rb Sr  28   8   8   4Direct   0.5000000000000000  0.8432386800000000  0.2500000000000000   0.0000000000000000  0.6567613200000000  0.7500000000000000   0.6100574599999999  0.9079340500000000  0.4363237700000000   0.3899425400000000  0.9079340500000000  0.0636762300000000   0.8899425400000001  0.5920659500000001  0.5636762300000000   0.1100574600000000  0.5920659500000001  0.9363237700000000   0.6005977800000000  0.5014022800000000  0.3654530400000000   0.3994022200000000  0.5014022800000000  0.1345469600000000   0.8994022200000000  0.9985977200000000  0.6345469600000000   0.1005977800000000  0.9985977200000000  0.8654530400000000   0.3829941500000000  0.3045410700000000  0.8762065999999999   0.1170058500000000  0.8045410700000000  0.6237934000000001   0.1170058500000000  0.1954589300000000  0.1237934000000000   0.3829941500000000  0.6954589300000000  0.3762066000000000   0.0000000000000000  0.3432386800000000  0.2500000000000000   0.5000000000000000  0.1567613200000000  0.7500000000000000   0.1100574600000000  0.4079340500000000  0.4363237700000000   0.8899425400000001  0.4079340500000000  0.0636762300000000   0.3899425400000000  0.0920659500000000  0.5636762300000000   0.6100574599999999  0.0920659500000000  0.9363237700000000   0.1005977800000000  0.0014022800000000  0.3654530400000000   0.8994022200000000  0.0014022800000000  0.1345469600000000   0.3994022200000000  0.4985977200000000  0.6345469600000000   0.6005977800000000  0.4985977200000000  0.8654530400000000   0.8829941500000000  0.8045410700000000  0.8762065999999999   0.6170058500000000  0.3045410700000000  0.6237934000000001   0.6170058500000000  0.6954589300000000  0.1237934000000000   0.8829941500000000  0.1954589300000000  0.3762066000000000   0.5261663600000002  0.7263771000000000  0.3651614900000000   0.4738336400000000  0.7263771000000000  0.1348385100000000   0.9738336399999999  0.7736229000000000  0.6348385100000000   0.0261663600000000  0.7736229000000000  0.8651614900000000   0.0261663600000000  0.2263771000000000  0.3651614900000000   0.9738336399999999  0.2263771000000000  0.1348385100000000   0.4738336400000000  0.2736229000000000  0.6348385100000000   0.5261663600000002  0.2736229000000000  0.8651614900000000   0.1491296900000000  0.2818338000000000  0.6653053000000000   0.3508703100000000  0.7818338000000000  0.8346947000000000   0.3508703100000000  0.2181662000000000  0.3346947000000000   0.1491296900000000  0.7181662000000000  0.1653053000000000   0.6491296900000000  0.7818338000000000  0.6653053000000000   0.8508703100000000  0.2818338000000000  0.8346947000000000   0.8508703100000000  0.7181662000000000  0.3346947000000000   0.6491296900000000  0.2181662000000000  0.1653053000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  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