# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea1ee2ac-702e-4762-88df-b50e3e141cb9/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 Nd3NbO7 / Pnma (62) / materials id 557763](https://mdr.nims.go.jp/datasets/c1af1194-1e2f-48de-a4a3-dfbbafbfc6e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  56</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 Nd Nb O   1.0     7.5817572000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8871108099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6353408700000003 Nd Nb O  12   4  28Direct   0.9867182500000000  0.2500000000000000  0.2923633400000000   0.2494213200000000  0.4749118900000000  0.5464369100000002   0.7505786800000001  0.5250881100000000  0.4535630900000000   0.4867182500000000  0.2500000000000000  0.2076366600000000   0.2505786800000000  0.9749118900000000  0.0464369100000000   0.2505786800000000  0.5250881100000000  0.0464369100000000   0.0132817500000000  0.7500000000000000  0.7076366599999999   0.7505786800000001  0.9749118900000000  0.4535630900000000   0.5132817500000000  0.7500000000000000  0.7923633400000000   0.7494213199999999  0.0250881100000000  0.9535630899999999   0.2494213200000000  0.0250881100000000  0.5464369100000002   0.7494213199999999  0.4749118900000000  0.9535630899999999   0.9955467700000000  0.2500000000000000  0.7518597200000000   0.4955467700000000  0.2500000000000000  0.7481402800000000   0.5044532300000000  0.7500000000000000  0.2518597200000000   0.0044532300000000  0.7500000000000000  0.2481402800000000   0.5381694299999999  0.6266658800000000  0.0489961100000000   0.4618305700000000  0.1266658800000000  0.9510038900000000   0.2529015400000000  0.2500000000000000  0.6650192100000001   0.0381694300000000  0.6266658800000000  0.4510038900000000   0.4618305700000000  0.3733341200000000  0.9510038900000000   0.7572762900000000  0.6178251000000000  0.7275844100000000   0.7529015400000000  0.2500000000000000  0.8349807900000000   0.9618305700000001  0.3733341200000000  0.5489961100000000   0.7427237099999999  0.3821749000000000  0.2275844100000000   0.9544676000000000  0.6121341100000000  0.0947446000000000   0.2427237100000000  0.1178251000000000  0.2724155900000000   0.9544676000000000  0.8878658900000000  0.0947446000000000   0.2427237100000000  0.3821749000000000  0.2724155900000000   0.4544676000000000  0.8878658900000000  0.4052554000000000   0.7470984600000000  0.7500000000000000  0.3349807900000000   0.0455324000000000  0.3878658900000000  0.9052554000000000   0.5455323999999999  0.1121341100000000  0.5947446000000001   0.4544676000000000  0.6121341100000000  0.4052554000000000   0.7427237099999999  0.1178251000000000  0.2275844100000000   0.0455324000000000  0.1121341100000000  0.9052554000000000   0.2470984600000000  0.7500000000000000  0.1650192100000000   0.9618305700000001  0.1266658800000000  0.5489961100000000   0.2572762900000000  0.8821749000000000  0.7724155900000000   0.7572762900000000  0.8821749000000000  0.7275844100000000   0.0381694300000000  0.8733341200000000  0.4510038900000000   0.5455323999999999  0.3878658900000000  0.5947446000000001   0.2572762900000000  0.6178251000000000  0.7724155900000000   0.5381694299999999  0.8733341200000000  0.0489961100000000vasp-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