# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ad02ea3-70b5-43c4-81f2-dbb2816cbe3f/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 La3NbO7 / Pnma (62) / materials id 560349](https://mdr.nims.go.jp/datasets/662e3c90-efd4-4e7a-896f-44da00cf10f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 La Nb O   1.0     7.7304667399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0886007699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6331635200000001 La Nb O  12   4  28Direct   0.7509635299999999  0.4758058200000000  0.0486278500000000   0.4916035200000000  0.7500000000000000  0.2803311000000000   0.5083964800000000  0.2500000000000000  0.7196689000000001   0.2509635300000000  0.0241941800000000  0.4513721500000000   0.0083964800000000  0.2500000000000000  0.7803310999999999   0.7490364700000001  0.5241941800000001  0.5486278499999999   0.7490364700000001  0.9758058200000000  0.5486278499999999   0.7509635299999999  0.0241941800000000  0.0486278500000000   0.2490364700000000  0.9758058200000000  0.9513721500000000   0.2490364700000000  0.5241941800000001  0.9513721500000000   0.2509635300000000  0.4758058200000000  0.4513721500000000   0.9916035200000000  0.7500000000000000  0.2196689000000000   0.9944397100000000  0.7500000000000000  0.7493549700000000   0.0055602900000000  0.2500000000000000  0.2506450300000000   0.4944397100000000  0.7500000000000000  0.7506450300000000   0.5055602900000000  0.2500000000000000  0.2493549700000000   0.2456801500000000  0.6190231600000000  0.2255897000000000   0.4653442700000000  0.6280431200000001  0.5487820500000000   0.0414930600000000  0.6160907099999999  0.5894285900000000   0.9585069400000000  0.3839092900000000  0.4105714100000000   0.0346557300000000  0.3719568800000000  0.0487820500000000   0.5414930600000001  0.8839092900000000  0.9105714100000000   0.2469298500000000  0.2500000000000000  0.3244525400000000   0.7543198500000000  0.3809768400000000  0.7744103000000000   0.9653442700000000  0.6280431200000001  0.9512179500000000   0.7456801500000000  0.8809768400000000  0.2744103000000000   0.2543198500000000  0.1190231600000000  0.7255897000000000   0.2456801500000000  0.8809768400000000  0.2255897000000000   0.2530701500000000  0.7500000000000000  0.8244525400000000   0.4585069400000000  0.1160907100000000  0.0894285900000000   0.2543198500000000  0.3809768400000000  0.7255897000000000   0.0346557300000000  0.1280431200000000  0.0487820500000000   0.9653442700000000  0.8719568799999999  0.9512179500000000   0.7530701500000000  0.7500000000000000  0.6755474600000000   0.7456801500000000  0.6190231600000000  0.2744103000000000   0.7469298500000000  0.2500000000000000  0.1755474600000000   0.5346557300000000  0.3719568800000000  0.4512179500000000   0.5414930600000001  0.6160907099999999  0.9105714100000000   0.4585069400000000  0.3839092900000000  0.0894285900000000   0.0414930600000000  0.8839092900000000  0.5894285900000000   0.5346557300000000  0.1280431200000000  0.4512179500000000   0.9585069400000000  0.1160907100000000  0.4105714100000000   0.4653442700000000  0.8719568799999999  0.5487820500000000   0.7543198500000000  0.1190231600000000  0.7744103000000000vasp-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