# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6d420e7-7f9a-41b6-8a77-40f594f06a02/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 KY(PO3)4 / P2_1 (4) / materials id 18661](https://mdr.nims.go.jp/datasets/d93a7825-3ea5-47eb-befb-121696fcfe4f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y   1.0     7.2632857099999999    0.0000000000000000   -0.0013274100000000     0.0000000000000000    8.3084479400000006    0.0000000000000000    -0.2063049400000000    0.0000000000000000    7.8666469899999996 O P K Y  24   8   2   2Direct   0.1104720000000000  0.9523733900000000  0.5799044900000000   0.8895280000000000  0.4523733900000000  0.4200955100000000   0.0219097500000000  0.1654996400000000  0.3536260500000000   0.9780902500000000  0.6654996399999999  0.6463739500000000   0.3217434500000000  0.0239741700000000  0.3398333700000000   0.6782565500000000  0.5239741700000000  0.6601666300000000   0.4632468000000000  0.8114656700000000  0.5358604600000000   0.5367531999999999  0.3114656700000000  0.4641395400000000   0.6648136700000000  0.0143939400000000  0.3835540600000000   0.3351863300000000  0.5143939399999999  0.6164459400000000   0.4892699600000000  0.7988866500000000  0.2157578500000000   0.5107300400000000  0.2988866500000000  0.7842421500000000   0.1793578400000000  0.5329573599999999  0.9276055300000000   0.8206421600000000  0.0329573600000000  0.0723944700000000   0.9257783100000000  0.3565882600000000  0.0412813700000000   0.0742216900000000  0.8565882600000000  0.9587186300000000   0.1903908000000000  0.2273080300000000  0.8950414000000000   0.8096092000000000  0.7273080300000000  0.1049586000000000   0.9652659300000000  0.3686293400000000  0.7220313800000000   0.0347340700000000  0.8686293400000000  0.2779686200000000   0.4795648100000000  0.2049110300000000  0.0793206800000000   0.5204351899999999  0.7049110300000000  0.9206793200000000   0.4112486800000000  0.0112242200000000  0.8274858500000000   0.5887513200000001  0.5112242200000000  0.1725141500000000   0.1133873500000000  0.0100236200000000  0.4003388300000000   0.8866126500000000  0.5100236200000000  0.5996611700000001   0.4959248100000000  0.9109010200000001  0.3805821900000000   0.5040751900000000  0.4109010200000000  0.6194178100000001   0.5975340000000000  0.6753791000000000  0.0963080200000000   0.4024660000000000  0.1753791000000000  0.9036919800000001   0.9359497999999999  0.8848026500000000  0.0933109400000000   0.0640502000000000  0.3848026500000000  0.9066890600000000   0.7665678000000000  0.9446153400000000  0.7188266900000000   0.2334322000000000  0.4446153400000000  0.2811733100000000   0.7377933999999999  0.2592365700000000  0.2428366800000000   0.2622066000000000  0.7592365700000000  0.7571633200000000vasp-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     2     3 0.000 0.000 0.000