# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12de10e3-86aa-4375-9986-b0bdd2b87de8/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 Nd(BO2)3 / C2/c (15) / materials id 3615](https://mdr.nims.go.jp/datasets/e3722f37-7738-4c0a-bc3e-2d92bd71de18)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 B O Nd   1.0     9.7445907199999997    0.0000000000000000    0.0671923200000000     0.0000000000000000    8.0787254700000002    0.0000000000000000    -3.7655238799999999    0.0000000000000000    5.0768212300000002 B O Nd  12  24   4Direct   0.5000000000000000  0.7802141300000001  0.7500000000000000   0.2246757300000000  0.0660049500000000  0.0851442100000000   0.7753242700000000  0.0660049500000000  0.4148557900000000   0.5000000000000000  0.2197858700000000  0.2500000000000000   0.2246757300000000  0.9339950500000000  0.5851442099999999   0.7753242700000000  0.9339950500000000  0.9148557900000001   0.0000000000000000  0.2802141300000000  0.7500000000000000   0.7246757300000000  0.5660049500000000  0.0851442100000000   0.2753242700000000  0.5660049500000000  0.4148557900000000   0.0000000000000000  0.7197858699999999  0.2500000000000000   0.7246757300000000  0.4339950500000000  0.5851442099999999   0.2753242700000000  0.4339950500000000  0.9148557900000001   0.1994825800000000  0.9102127600000000  0.0000406000000000   0.8005174200000000  0.9102127600000000  0.4999594000000000   0.3946854300000000  0.1098115700000000  0.2902381400000000   0.6053145700000000  0.1098115700000000  0.2097618600000000   0.6053145700000000  0.8901884300000000  0.7097618600000000   0.3946854300000000  0.8901884300000000  0.7902381400000000   0.6021714700000000  0.3112744200000000  0.4938695300000000   0.3978285300000000  0.3112744200000000  0.0061304700000000   0.3978285300000000  0.6887255800000001  0.5061304700000000   0.6021714700000000  0.6887255800000001  0.9938695300000000   0.1994825800000000  0.0897872400000000  0.5000405999999999   0.8005174200000000  0.0897872400000000  0.9999594000000001   0.6994825800000000  0.4102127600000000  0.0000406000000000   0.3005174200000000  0.4102127600000000  0.4999594000000000   0.8946854300000000  0.6098115700000000  0.2902381400000000   0.1053145700000000  0.6098115700000000  0.2097618600000000   0.1053145700000000  0.3901884300000000  0.7097618600000000   0.8946854300000000  0.3901884300000000  0.7902381400000000   0.1021714700000000  0.8112744199999999  0.4938695300000000   0.8978285300000000  0.8112744199999999  0.0061304700000000   0.8978285300000000  0.1887255800000000  0.5061304700000000   0.1021714700000000  0.1887255800000000  0.9938695300000000   0.6994825800000000  0.5897872399999999  0.5000405999999999   0.3005174200000000  0.5897872399999999  0.9999594000000001   0.5000000000000000  0.8027287300000000  0.2500000000000000   0.5000000000000000  0.1972712700000000  0.7500000000000000   0.0000000000000000  0.3027287300000000  0.2500000000000000   0.0000000000000000  0.6972712700000000  0.7500000000000000vasp-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     4 0.000 0.000 0.000