# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8735166b-c0bd-4e5c-a901-c657d85c144d/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 TiP2O7 / P2_1/c (14) / materials id 761010](https://mdr.nims.go.jp/datasets/9ebe4e73-2924-473b-a901-32d2b108d9cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</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 Ti P O   1.0     8.7813382999999998    0.0000000000000000   -0.0059164500000000     0.0000000000000000    5.1915706799999999    0.0000000000000000    -5.9000147900000002    0.0000000000000000   11.8770016100000007 Ti P O   4   8  28Direct   0.7286105300000000  0.2478296900000000  0.9659969000000000   0.2713894700000000  0.7478296900000000  0.5340031000000001   0.7286105300000000  0.2521703100000000  0.4659969000000000   0.2713894700000000  0.7521703100000000  0.0340031000000000   0.8401157100000000  0.7601232700000000  0.8622663800000000   0.3170852500000000  0.2372472400000000  0.3847210500000000   0.1598842900000000  0.2601232700000000  0.6377336200000000   0.3170852500000000  0.2627527600000000  0.8847210500000000   0.6829147500000000  0.7372472400000001  0.1152789500000000   0.8401157100000000  0.7398767300000000  0.3622663800000000   0.6829147500000000  0.7627527600000000  0.6152789500000000   0.1598842900000000  0.2398767300000000  0.1377336200000000   0.7606362300000000  0.0220829800000000  0.8606478900000000   0.7406619600000000  0.5408508900000000  0.8815599199999999   0.5151620099999998  0.7376883800000000  0.6225862500000000   0.2948548500000000  0.9703267900000000  0.4233374000000000   0.1683108100000000  0.2780988500000000  0.2597663400000000   0.2873942400000000  0.4488795700000000  0.4526655300000000   0.9722669700000000  0.2535447300000000  0.0572165300000000   0.4848379900000000  0.2376883800000000  0.8774137500000000   0.2593380400000000  0.0408508900000000  0.6184400800000001   0.2393637700000000  0.5220829800000000  0.6393521099999999   0.0277330300000000  0.7535447300000000  0.4427834700000000   0.2948548500000000  0.5296732100000000  0.9233374000000000   0.7126057600000000  0.9488795700000000  0.0473344700000000   0.8316891900000000  0.7780988500000000  0.2402336600000000   0.1683108100000000  0.2219011500000000  0.7597663400000000   0.2873942400000000  0.0511204300000000  0.9526655300000000   0.7051451500000000  0.4703267900000000  0.0766626000000000   0.9722669700000000  0.2464552700000000  0.5572165300000000   0.7606362300000000  0.4779170200000000  0.3606478900000000   0.7406619600000000  0.9591491100000000  0.3815599200000000   0.5151620099999998  0.7623116200000000  0.1225862500000000   0.0277330300000000  0.7464552700000000  0.9427834700000000   0.7126057600000000  0.5511204300000000  0.5473344700000000   0.8316891900000000  0.7219011500000000  0.7402336600000000   0.7051451500000000  0.0296732100000000  0.5766626000000000   0.4848379900000000  0.2623116200000000  0.3774137500000000   0.2593380400000000  0.4591491100000000  0.1184400800000000   0.2393637700000000  0.9779170200000000  0.1393521100000000vasp-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