# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e582d8f9-bc99-47ac-8bad-2a2c4caf3be3/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 K2SrP2O7 / P2_1/c (14) / materials id 557747](https://mdr.nims.go.jp/datasets/7ced54fb-910b-477e-9d9a-e73cee41fb70)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</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>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 K Sr P O   1.0     9.1543723900000007    0.0000000000000000    0.0372303400000000     0.0000000000000000    5.7364650599999996    0.0000000000000000    -3.9640532899999998    0.0000000000000000   14.1910837300000008 K Sr P O   8   4   8  28Direct   0.4659587800000000  0.2610375200000000  0.1637961900000000   0.9678513700000000  0.7330669100000000  0.3838707800000000   0.0321486300000000  0.2669330900000000  0.6161292199999999   0.5340412200000000  0.7610375200000000  0.3362038100000000   0.5340412200000000  0.7389624800000000  0.8362038100000000   0.0321486300000000  0.2330669100000000  0.1161292200000000   0.9678513700000000  0.7669330900000000  0.8838707800000000   0.4659587800000000  0.2389624800000000  0.6637961900000000   0.7363067900000000  0.7262261400000001  0.1320311600000000   0.7363067900000000  0.7737738600000000  0.6320311599999999   0.2636932100000000  0.2262261400000000  0.3679688400000000   0.2636932100000000  0.2737738600000000  0.8679688400000000   0.6930918400000000  0.1996312700000000  0.9657046200000000   0.8188862299999999  0.2688634900000000  0.8043004600000000   0.6930918400000000  0.3003687300000000  0.4657046200000000   0.1811137700000000  0.7688634900000000  0.6956995400000000   0.8188862299999999  0.2311365100000000  0.3043004600000000   0.3069081600000000  0.6996312700000000  0.5342953800000000   0.1811137700000000  0.7311365100000000  0.1956995400000000   0.3069081600000000  0.8003687300000000  0.0342953800000000   0.7330100200000000  0.4825599700000000  0.7557617800000000   0.2669899800000000  0.9825599699999999  0.7442382200000000   0.2640323100000000  0.4426968200000000  0.5134581899999999   0.9869933600000000  0.2708513100000000  0.8083758300000000   0.0130066400000000  0.7291486899999999  0.1916241700000000   0.7359676900000001  0.5573031800000000  0.4865418100000000   0.7399099300000000  0.0378510400000000  0.7705422600000000   0.2807848700000000  0.8440403400000001  0.4445159100000000   0.0130066400000000  0.7708513100000001  0.6916241700000000   0.2669899800000000  0.5174400300000002  0.2442382200000000   0.2600900700000000  0.9621489599999999  0.2294577400000000   0.7192151300000000  0.1559596600000000  0.5554840900000000   0.4605602700000000  0.7638413100000000  0.1047397500000000   0.2600900700000000  0.5378510399999998  0.7294577400000000   0.2640323100000000  0.0573031800000000  0.0134581900000000   0.7192151300000000  0.3440403400000000  0.0554840900000000   0.2807848700000000  0.6559596599999999  0.9445159100000000   0.5394397300000000  0.2638413100000000  0.3952602500000000   0.7399099300000000  0.4621489600000000  0.2705422600000000   0.7359676900000001  0.9426968200000000  0.9865418100000000   0.9869933600000000  0.2291486900000000  0.3083758300000000   0.5394397300000000  0.2361586900000000  0.8952602500000000   0.7330100200000000  0.0174400300000000  0.2557617800000000   0.8226034400000000  0.3004904100000000  0.9164732300000000   0.4605602700000000  0.7361586900000000  0.6047397500000000   0.1773965600000000  0.6995095900000000  0.0835267700000000   0.1773965600000000  0.8004904100000000  0.5835267700000000   0.8226034400000000  0.1995095900000000  0.4164732300000000vasp-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     1 0.000 0.000 0.000