# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4cc506a1-ff99-4a83-917b-b16ad38928e2/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 KTiPO5 / Pna2_1 (33) / materials id 6268](https://mdr.nims.go.jp/datasets/2f29b9b6-823b-4ff5-9290-ca0072624b4d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>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 K Ti   1.0    12.8544647600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4329139700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5938371799999995 O P K Ti  40   8   8   8Direct   0.7523077300000001  0.9635746500000000  0.8983829800000001   0.2476922700000000  0.0364253500000000  0.3983829800000000   0.2523077300000000  0.5364253500000000  0.8983829800000001   0.7476922699999999  0.4635746500000000  0.3983829800000000   0.7527862300000000  0.0389169700000000  0.1287428900000000   0.2472137700000000  0.9610830299999999  0.6287428900000001   0.2527862300000000  0.4610830300000000  0.1287428900000000   0.7472137700000000  0.5389169700000001  0.6287428900000001   0.6119851199999999  0.1955072000000000  0.9869312900000000   0.3880148800000000  0.8044928000000000  0.4869312900000000   0.1119851200000000  0.3044928000000000  0.9869312900000000   0.8880148800000001  0.6955072000000000  0.4869312900000000   0.6112688700000000  0.8132373200000000  0.0414109800000000   0.3887311300000000  0.1867626800000000  0.5414109800000000   0.1112688700000000  0.6867626800000000  0.0414109800000000   0.0944737400000000  0.6969246400000000  0.7404543400000000   0.8887311300000000  0.3132373200000000  0.5414109800000000   0.2765386500000000  0.4497642400000000  0.3887919600000000   0.2234613500000000  0.9497642400000000  0.8887919600000000   0.7765386500000000  0.0502357600000000  0.3887919600000000   0.7228166700000000  0.4637451700000000  0.1418359300000000   0.2771833300000000  0.5362548300000001  0.6418359300000001   0.2228166700000000  0.0362548300000000  0.1418359300000000   0.7771833300000000  0.9637451700000000  0.6418359300000001   0.5142397800000000  0.4892761800000000  0.1506889900000000   0.4857602200000000  0.5107238200000002  0.6506889900000000   0.0142397800000000  0.0107238200000000  0.1506889900000000   0.9857602200000000  0.9892761799999999  0.6506889900000000   0.4898051700000000  0.4670264600000000  0.3854516000000000   0.5101948300000000  0.5329735400000000  0.8854516000000000   0.9898051700000000  0.0329735400000000  0.3854516000000000   0.0101948300000000  0.9670264600000000  0.8854516000000000   0.5993090700000000  0.1995195700000000  0.2805950700000000   0.4006909300000000  0.8004804300000000  0.7805950699999999   0.0993090700000000  0.3004804300000000  0.2805950700000000   0.9006909300000000  0.6995195700000000  0.7805950699999999   0.4055262600000000  0.1969246400000000  0.2404543400000000   0.5944737400000000  0.8030753600000000  0.7404543400000000   0.9055262600000000  0.3030753600000000  0.2404543400000000   0.7234613500000000  0.5502357600000001  0.8887919600000000   0.9981071600000000  0.8388370100000000  0.7620730700000000   0.5018928400000000  0.3388370100000000  0.2620730700000000   0.4981071600000000  0.6611629900000000  0.7620730700000000   0.0018928400000000  0.1611629900000000  0.2620730700000000   0.8196840300000000  0.5037423200000000  0.5129541300000000   0.1803159700000000  0.4962576800000000  0.0129541300000000   0.3196840300000000  0.9962576800000000  0.5129541300000000   0.6803159700000000  0.0037423200000000  0.0129541300000000   0.6072526200000000  0.1992942000000000  0.5635877000000000   0.3747427400000000  0.2210070500000000  0.8094611400000000   0.1252572600000000  0.7210070500000000  0.3094611400000000   0.8747427400000000  0.2789929500000000  0.8094611400000000   0.6252572599999999  0.7789929500000000  0.3094611400000000   0.8927473800000000  0.6992942000000000  0.0635877000000000   0.1072526200000000  0.3007058000000000  0.5635877000000000   0.3927473800000000  0.8007058000000000  0.0635877000000000   0.7453876200000000  0.7622458900000000  0.7559847500000000   0.2546123800000000  0.2377541100000000  0.2559847500000000   0.2453876200000000  0.7377541100000000  0.7559847500000000   0.7546123800000000  0.2622458900000000  0.2559847500000000   0.8718553900000000  0.9999735400000000  0.5063931800000000   0.1281446100000000  0.0000264600000000  0.0063931800000000   0.3718553900000000  0.5000264600000000  0.5063931800000000   0.6281446100000000  0.4999735400000000  0.0063931800000000vasp-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