# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b51445e0-1bc8-4ae1-84af-dd774f63427c/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 Nb2Cd2O7 / Ima2 (46) / materials id 560530](https://mdr.nims.go.jp/datasets/312aad30-40bd-44dc-92cc-f2c4b2f3e854)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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 Nb Cd O   1.0     7.3612148900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4384203400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4345785500000003 Nb Cd O   8   8  28Direct   0.7500000000000000  0.7440715700000000  0.7310658800000001   0.0000000000000000  0.0000000000000000  0.9894144100000000   0.5000000000000000  0.0000000000000000  0.9894144100000000   0.2500000000000000  0.2559284300000000  0.7310658800000001   0.2500000000000000  0.2440715700000000  0.2310658800000000   0.5000000000000000  0.5000000000000000  0.4894144100000000   0.0000000000000000  0.5000000000000000  0.4894144100000000   0.7500000000000000  0.7559284300000000  0.2310658800000000   0.2500000000000000  0.7581661800000000  0.2425524200000000   0.0000000000000000  0.0000000000000000  0.4832232600000000   0.5000000000000000  0.0000000000000000  0.4832232600000000   0.7500000000000000  0.2418338200000000  0.2425524200000000   0.7500000000000000  0.2581661800000000  0.7425524200000000   0.5000000000000000  0.5000000000000000  0.9832232600000000   0.0000000000000000  0.5000000000000000  0.9832232600000000   0.2500000000000000  0.7418338200000000  0.7425524200000000   0.4489071100000000  0.1244813200000000  0.2024215000000000   0.7500000000000000  0.1260634900000000  0.5011413000000000   0.2500000000000000  0.5675514100000000  0.5127620100000000   0.2500000000000000  0.1776037800000000  0.5017549100000001   0.0510928900000000  0.1244813200000000  0.2024215000000000   0.4390294000000000  0.1275929900000000  0.8165582500000000   0.5609706000000000  0.8724070100000000  0.8165582500000000   0.2500000000000000  0.8739365100000001  0.5011413000000000   0.9390294000000000  0.8724070100000000  0.8165582500000000   0.7500000000000000  0.8223962200000000  0.5017549100000001   0.5510928900000001  0.8755186800000000  0.2024215000000000   0.0609706000000000  0.1275929900000000  0.8165582500000000   0.9489071100000001  0.8755186800000000  0.2024215000000000   0.7500000000000000  0.4324485900000000  0.5127620100000000   0.9489071100000001  0.6244813200000000  0.7024215000000000   0.2500000000000000  0.6260634899999999  0.0011413000000000   0.7500000000000000  0.0675514100000000  0.0127620100000000   0.7500000000000000  0.6776037800000000  0.0017549100000000   0.5510928900000001  0.6244813200000000  0.7024215000000000   0.9390294000000000  0.6275929900000000  0.3165582500000000   0.0609706000000000  0.3724070100000000  0.3165582500000000   0.7500000000000000  0.3739365100000000  0.0011413000000000   0.4390294000000000  0.3724070100000000  0.3165582500000000   0.2500000000000000  0.3223962200000000  0.0017549100000000   0.0510928900000000  0.3755186800000000  0.7024215000000000   0.5609706000000000  0.6275929900000000  0.3165582500000000   0.4489071100000000  0.3755186800000000  0.7024215000000000   0.2500000000000000  0.9324485900000000  0.0127620100000000vasp-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