# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5393cb36-97da-4d35-8b00-95e608ab33f3/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 Nd2TeO6 / P2_12_12_1 (19) / materials id 31318](https://mdr.nims.go.jp/datasets/930ca0db-b51c-41f1-9056-4827530df8a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</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 Te Nd   1.0     5.4275999199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3065973500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1771552199999995 O Te Nd  24   4   8Direct   0.2504785600000000  0.4124930700000000  0.9911479700000000   0.7504785600000000  0.0875069300000000  0.0088520300000000   0.7495214400000000  0.9124930700000000  0.5088520300000000   0.2495214400000000  0.5875069300000000  0.4911479700000000   0.2225320200000000  0.1113364400000000  0.0649218000000000   0.7225320200000001  0.3886635600000000  0.9350782000000000   0.7774679799999999  0.6113364400000000  0.4350782000000000   0.2774679800000000  0.8886635600000000  0.5649218000000000   0.3107131100000000  0.3608046800000000  0.3235468000000000   0.8107131100000000  0.1391953200000000  0.6764532000000000   0.6892868900000000  0.8608046800000000  0.1764532000000000   0.1892868900000000  0.6391953200000000  0.8235468000000000   0.1669511900000000  0.9461326600000000  0.2884691100000000   0.6669511900000000  0.5538673400000000  0.7115308900000000   0.8330488100000000  0.4461326600000000  0.2115308900000000   0.3330488100000000  0.0538673400000000  0.7884691100000000   0.1802991500000000  0.6377660900000000  0.2411776000000000   0.6802991500000000  0.8622339100000000  0.7588224000000000   0.8197008500000000  0.1377660900000000  0.2588224000000000   0.3197008500000000  0.3622339100000000  0.7411776000000000   0.0687628900000000  0.8499638600000000  0.0217915600000000   0.5687628900000000  0.6500361400000000  0.9782084400000000   0.9312371100000000  0.3499638600000000  0.4782084400000000   0.4312371100000000  0.1500361400000000  0.5217915600000000   0.5424986100000000  0.0047091200000000  0.6441014300000000   0.0424986100000000  0.4952908800000000  0.3558985700000000   0.4575013900000000  0.5047091200000000  0.8558985700000000   0.9575013900000000  0.9952908800000000  0.1441014300000000   0.0266041200000000  0.1038112900000000  0.4602693000000000   0.5266041200000000  0.3961887100000000  0.5397307000000000   0.9733958800000000  0.6038112900000000  0.0397307000000000   0.4733958800000000  0.8961887100000000  0.9602693000000000   0.0342289700000000  0.2173991200000000  0.8635473300000001   0.5342289700000000  0.2826008800000000  0.1364526700000000   0.9657710300000000  0.7173991200000001  0.6364526699999999   0.4657710300000000  0.7826008799999999  0.3635473300000000vasp-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