# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cb19c5d-c33e-4aeb-a0cd-132087323c99/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 KNd(PO3)4 / P2_1 (4) / materials id 6433](https://mdr.nims.go.jp/datasets/3c01a9f9-8b98-4920-9dac-523310988eec)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Nd   1.0     7.3270300199999996    0.0000000000000000   -0.0030336200000000     0.0000000000000000    8.4628929700000004    0.0000000000000000    -0.2479125200000000    0.0000000000000000    8.0218497499999994 O P K Nd  24   8   2   2Direct   0.3904511900000000  0.5569180899999999  0.4281612400000000   0.6095488099999999  0.0569180900000000  0.5718387600000000   0.9674248500000000  0.7988790000000000  0.0723032500000000   0.0325751500000000  0.2988790000000000  0.9276967500000000   0.5323803499999999  0.8434952700000000  0.3506685300000000   0.4676196500000000  0.3434952700000000  0.6493314700000000   0.4590170100000000  0.6347323100000000  0.7258552300000001   0.5409829900000001  0.1347323100000000  0.2741447700000000   0.1726856200000000  0.4874716900000000  0.6574097800000001   0.8273143800000000  0.9874716900000000  0.3425902200000000   0.0320594300000000  0.7002539999999999  0.4686810900000000   0.9679405700000000  0.2002540000000000  0.5313189100000000   0.9140935100000001  0.9911314700000000  0.8240811900000000   0.0859064900000000  0.4911314700000000  0.1759188100000000   0.3111391300000000  0.2804741600000000  0.1219798400000000   0.6888608700000001  0.7804741600000000  0.8780201599999999   0.9901902200000000  0.2072248900000000  0.2163973400000000   0.0098097800000000  0.7072248900000000  0.7836026600000000   0.1669598600000000  0.9990573900000000  0.3856161100000000   0.8330401400000000  0.4990573900000000  0.6143838900000000   0.3163235900000000  0.9814366700000000  0.0742503300000000   0.6836764100000000  0.4814366700000000  0.9257496700000000   0.5640896700000000  0.1560898900000000  0.9610563600000001   0.4359103300000000  0.6560898900000001  0.0389436400000000   0.0008554600000000  0.6003148400000000  0.6193396500000000   0.9991445400000000  0.1003148400000000  0.3806603500000000   0.6187063600000000  0.9980338300000000  0.3968048400000000   0.3812936400000000  0.4980338300000000  0.6031951600000001   0.4333094000000000  0.1251588000000000  0.0970205500000000   0.5666906000000000  0.6251588000000000  0.9029794500000000   0.1005437200000000  0.3294783900000000  0.1027477100000000   0.8994562800000000  0.8294783900000000  0.8972522900000000   0.7315120500000001  0.5652918400000000  0.2809091500000000   0.2684879500000000  0.0652918400000000  0.7190908499999999   0.2360030000000000  0.7494574100000000  0.2427675300000000   0.7639970000000000  0.2494574100000000  0.7572324699999999vasp-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     2 0.000 0.000 0.000