# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0952241a-9ac9-41f6-b853-5904df48c07e/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 Pr2Ti2O7 / P2_1 (4) / materials id 15201](https://mdr.nims.go.jp/datasets/c8dd0cd7-1480-4859-8c44-1bd905160b84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 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 Ti Pr   1.0     7.6815890800000002    0.0000000000000000    0.0015332700000000     0.0000000000000000    5.4835640300000001    0.0000000000000000    -1.9401311100000000    0.0000000000000000   12.9172908199999998 O Ti Pr  28   8   8Direct   0.8255645800000000  0.7003735300000000  0.3035290700000000   0.1744354200000000  0.2003735300000000  0.6964709300000000   0.3272109700000000  0.8550086900000000  0.3064394500000000   0.6727890300000000  0.3550086900000000  0.6935605499999999   0.5908296100000000  0.5891384399999999  0.4415272100000000   0.4091703900000000  0.0891384400000000  0.5584727899999999   0.1295486400000000  0.5730992699999999  0.4289470300000000   0.8704513600000000  0.0730992700000000  0.5710529700000000   0.6253731800000000  0.0808684900000000  0.3896388500000000   0.3746268200000000  0.5808684900000001  0.6103611500000000   0.0791877800000000  0.0583482400000000  0.4064833700000000   0.9208122200000000  0.5583482399999999  0.5935166300000000   0.5659753199999999  0.9477348200000000  0.1820083100000000   0.4340246800000000  0.4477348200000000  0.8179916899999999   0.0240964600000000  0.9519985300000000  0.1835540700000000   0.9759035400000000  0.4519985300000000  0.8164459300000000   0.2230222900000000  0.8164564700000000  0.8918366500000000   0.7769777099999999  0.3164564700000000  0.1081633500000000   0.7271776300000000  0.6806233400000000  0.9080581599999999   0.2728223700000000  0.1806233400000000  0.0919418400000000   0.9590091400000000  0.0258714000000000  0.9821157000000000   0.0409908600000000  0.5258714000000000  0.0178843000000000   0.5313283900000000  0.0253318600000000  0.9803251200000000   0.4686716100000000  0.5253318600000000  0.0196748800000000   0.8843411999999999  0.9655995600000000  0.7729234100000000   0.1156588000000000  0.4655995600000000  0.2270765900000000   0.5020404500000000  0.9605392300000000  0.7698411500000000   0.4979595500000000  0.4605392300000000  0.2301588500000000   0.5841183900000000  0.7977555900000000  0.3256730800000000   0.4158816100000000  0.2977555900000000  0.6743269199999999   0.0731437100000000  0.7903646000000000  0.3201760500000000   0.9268562900000000  0.2903646000000000  0.6798239500000001   0.5277725599999998  0.2649709600000000  0.1210047900000000   0.4722274400000000  0.7649709600000000  0.8789952100000000   0.0312448700000000  0.2669087200000000  0.1185925800000000   0.9687551300000000  0.7669087200000000  0.8814074199999999   0.8543621500000000  0.3587473500000000  0.4274353600000000   0.1456378500000000  0.8587473500000000  0.5725646400000000   0.3503687400000000  0.2901337800000000  0.3821455800000000   0.6496312600000000  0.7901337800000000  0.6178544200000000   0.7712325000000000  0.7631772200000000  0.0914539300000000   0.2287675000000000  0.2631772200000000  0.9085460700000000   0.2810417600000000  0.7523498800000000  0.1197400200000000   0.7189582400000001  0.2523498800000000  0.8802599799999999vasp-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     3     4     2 0.000 0.000 0.000