# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dac94171-8111-43ae-9022-cef675daa164/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(CO3)2 / Pmn2_1 (31) / materials id 557940](https://mdr.nims.go.jp/datasets/28b2bd01-6fbc-4d84-98dc-01ce2c08a006)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</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 Nd C O   1.0     9.7325336199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4790189299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5133583399999999 K Nd C O   4   4   8  24Direct   0.7374860200000000  0.4535895000000000  0.6862317800000000   0.2625139800000000  0.4535895000000000  0.6862317800000000   0.7625139800000000  0.5464105000000000  0.1862317800000000   0.2374860200000000  0.5464105000000000  0.1862317800000000   0.5000000000000000  0.9685309600000001  0.9529814300000000   0.5000000000000000  0.0333031300000000  0.4545726400000000   0.0000000000000000  0.0314690400000000  0.4529814300000000   0.0000000000000000  0.9666968700000000  0.9545726400000000   0.2504615200000000  0.9628339400000000  0.7624247100000000   0.2495384800000000  0.0371660600000000  0.2624247100000000   0.0000000000000000  0.4731489600000000  0.4422837500000000   0.7504615200000000  0.0371660600000000  0.2624247100000000   0.0000000000000000  0.4086886200000000  0.9550941600000000   0.7495384800000000  0.9628339400000000  0.7624247100000000   0.5000000000000000  0.5913113800000001  0.4550941600000000   0.5000000000000000  0.5268510399999999  0.9422837500000000   0.5000000000000000  0.3936241000000000  0.4720476700000000   0.0000000000000000  0.3653730300000000  0.3136303200000000   0.5000000000000000  0.3289228200000000  0.9376183900000000   0.6324765600000000  0.0281868000000000  0.1952887700000000   0.3627688300000000  0.0337738400000000  0.7026992700000000   0.2546510200000000  0.8852070300000000  0.9033457100000000   0.8675234400000000  0.9718132000000000  0.6952887700000000   0.0000000000000000  0.6063759000000000  0.9720476700000000   0.3854148500000000  0.6937821000000000  0.4482711800000000   0.2453489800000000  0.1147929700000000  0.4033457100000000   0.1372311700000000  0.9662261599999999  0.2026992700000000   0.5000000000000000  0.6346269700000000  0.8136303200000000   0.7546510200000001  0.1147929700000000  0.4033457100000000   0.8627688300000000  0.9662261599999999  0.2026992700000000   0.5000000000000000  0.6257290600000001  0.0754487300000000   0.7453489799999999  0.8852070300000000  0.9033457100000000   0.6145851500000000  0.6937821000000000  0.4482711800000000   0.1324765600000000  0.9718132000000000  0.6952887700000000   0.0000000000000000  0.3742709400000000  0.5754487300000000   0.8854148500000000  0.3062179000000000  0.9482711800000000   0.6372311700000000  0.0337738400000000  0.7026992700000000   0.3675234400000000  0.0281868000000000  0.1952887700000000   0.1145851500000000  0.3062179000000000  0.9482711800000000   0.0000000000000000  0.6710771799999999  0.4376183900000000vasp-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