# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e2e183d-3c51-4764-ae29-6f9d57c93e91/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 Sr2Ta2O7 / Cmcm (63) / materials id 12286](https://mdr.nims.go.jp/datasets/73cd35a9-4ea7-4d86-8702-0550b8efab5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 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 Sr Ta   1.0     3.9520003799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   27.3040851099999990    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6873952900000004 O Sr Ta  28   8   8Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.4532707800000000  0.2500000000000000   0.5000000000000000  0.0467292200000000  0.7500000000000000   0.0000000000000000  0.0991719200000000  0.0091469000000000   0.5000000000000000  0.4008280800000000  0.9908531000000000   0.5000000000000000  0.4008280800000000  0.5091469000000000   0.0000000000000000  0.0991719200000000  0.4908531000000000   0.0000000000000000  0.2064645400000000  0.4895467800000000   0.5000000000000000  0.2935354600000000  0.5104532200000000   0.5000000000000000  0.2935354600000000  0.9895467800000000   0.0000000000000000  0.2064645400000000  0.0104532200000000   0.5000000000000000  0.1490518200000000  0.2500000000000000   0.0000000000000000  0.3509481800000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.9532707800000000  0.2500000000000000   0.0000000000000000  0.5467292200000000  0.7500000000000000   0.5000000000000000  0.5991719200000001  0.0091469000000000   0.0000000000000000  0.9008280800000000  0.9908531000000000   0.0000000000000000  0.9008280800000000  0.5091469000000000   0.5000000000000000  0.5991719200000001  0.4908531000000000   0.5000000000000000  0.7064645400000000  0.4895467800000000   0.0000000000000000  0.7935354600000000  0.5104532200000000   0.0000000000000000  0.7935354600000000  0.9895467800000000   0.5000000000000000  0.7064645400000000  0.0104532200000000   0.0000000000000000  0.6490518199999999  0.2500000000000000   0.5000000000000000  0.8509481800000001  0.7500000000000000   0.5000000000000000  0.2147186200000000  0.7500000000000000   0.0000000000000000  0.2852813800000000  0.2500000000000000   0.5000000000000000  0.0536382400000000  0.2500000000000000   0.0000000000000000  0.4463617600000000  0.7500000000000000   0.0000000000000000  0.7147186200000000  0.7500000000000000   0.5000000000000000  0.7852813800000000  0.2500000000000000   0.0000000000000000  0.5536382399999999  0.2500000000000000   0.5000000000000000  0.9463617600000001  0.7500000000000000   0.0000000000000000  0.1593976600000000  0.2500000000000000   0.5000000000000000  0.3406023400000000  0.7500000000000000   0.0000000000000000  0.0546679500000000  0.7500000000000000   0.5000000000000000  0.4453320500000000  0.2500000000000000   0.5000000000000000  0.6593976600000000  0.2500000000000000   0.0000000000000000  0.8406023400000000  0.7500000000000000   0.5000000000000000  0.5546679500000000  0.7500000000000000   0.0000000000000000  0.9453320500000000  0.2500000000000000vasp-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     5     1     3 0.000 0.000 0.000