# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23aac8e6-4a04-4cb9-b620-cf4b79eca2d9/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 SrAl2P2(O4F)2 / P2_12_12_1 (19) / materials id 9512](https://mdr.nims.go.jp/datasets/d655debd-f8c4-4008-a263-dd1aa8508ac7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 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 F Al P Sr   1.0     4.6829074300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0221149500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2123351400000004 O F Al P Sr  32   8   8   8   4Direct   0.8488830600000000  0.3391068200000000  0.6439653000000001   0.5929339900000000  0.6053582700000000  0.5954839199999999   0.9070660100000000  0.3946417300000000  0.0954839200000000   0.4070660100000000  0.1053582700000000  0.9045160800000001   0.9674337300000000  0.7055650600000001  0.2937074300000000   0.4674337300000000  0.7944349400000000  0.7062925700000000   0.0325662700000000  0.2055650600000000  0.2062925700000000   0.5325662700000000  0.2944349400000000  0.7937074300000000   0.8710594200000000  0.8582476400000000  0.1495681400000000   0.3710594200000000  0.6417523600000000  0.8504318600000000   0.1289405800000000  0.3582476400000000  0.3504318600000000   0.6289405800000001  0.1417523600000000  0.6495681400000000   0.1511169400000000  0.8391068200000000  0.8560347000000000   0.6511169400000000  0.6608931800000000  0.1439653000000000   0.0929339900000000  0.8946417300000000  0.4045160800000000   0.0960434500000000  0.3952033900000000  0.8963723600000000   0.4039565500000000  0.6047966100000000  0.3963723600000000   0.9039565500000000  0.8952033900000000  0.6036276400000000   0.5960434500000000  0.1047966100000000  0.1036276400000000   0.2865472200000000  0.5258164900000000  0.0470746400000000   0.2009595900000000  0.0483593100000000  0.5415406000000000   0.7009595900000001  0.4516406900000000  0.4584594000000000   0.7990404100000000  0.5483593099999999  0.9584594000000000   0.2990404100000000  0.9516406900000000  0.0415406000000000   0.0127365100000000  0.1933022200000000  0.7807073800000000   0.5127365100000000  0.3066977800000000  0.2192926200000000   0.9872634900000000  0.6933022200000001  0.7192926200000000   0.4872634900000000  0.8066977800000000  0.2807073800000000   0.2134527800000000  0.4741835100000000  0.5470746399999999   0.7134527800000000  0.0258164900000000  0.4529253600000000   0.7865472200000000  0.9741835100000000  0.9529253600000001   0.3488830600000000  0.1608931800000000  0.3560347000000000   0.4814553000000000  0.2924672800000000  0.0066349900000000   0.9814553000000000  0.2075327200000000  0.9933650100000000   0.5185447000000001  0.7924672800000000  0.4933650100000000   0.0185447000000000  0.7075327200000000  0.5066349900000000   0.2858196400000000  0.2635779900000000  0.5389636000000000   0.7858196400000000  0.2364220100000000  0.4610364000000000   0.7141803600000001  0.7635779900000000  0.9610364000000000   0.2141803600000000  0.7364220100000001  0.0389636000000000   0.9945854200000001  0.3563816600000000  0.5018571600000000   0.2515866200000000  0.2498418600000000  0.8929720800000001   0.7515866200000000  0.2501581400000000  0.1070279200000000   0.7484133800000000  0.7498418600000001  0.6070279199999999   0.2484133800000000  0.7501581400000000  0.3929720800000000   0.4945854200000000  0.1436183400000000  0.4981428400000000   0.0054145800000000  0.8563816600000000  0.9981428400000000   0.5054145799999998  0.6436183400000000  0.0018571600000000   0.5273326800000000  0.0345999300000000  0.9996037200000000   0.2538617800000000  0.2598181500000000  0.2834155700000000   0.7538617800000000  0.2401818500000000  0.7165844299999999   0.2461382200000000  0.7401818499999999  0.7834155700000001   0.7461382200000000  0.7598181500000000  0.2165844300000000   0.9726673200000000  0.9654000700000001  0.4996037200000000   0.4726673200000000  0.5345999299999999  0.5003962800000000   0.0273326800000000  0.4654000700000000  0.0003962800000000   0.2462181600000000  0.9958286300000000  0.2364313600000000   0.7462181600000000  0.5041713700000000  0.7635686400000000   0.7537818400000000  0.4958286300000000  0.2635686400000000   0.2537818400000000  0.0041713700000000  0.7364313600000000vasp-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     4     2     2 0.000 0.000 0.000