# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/342aa352-4888-4d64-849f-12cb0e152ea0/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 Sm3NbO7 / Cmcm (63) / materials id 755901](https://mdr.nims.go.jp/datasets/d58b51b9-0a69-4b2d-9ed5-6be23bb974cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Sm Nb O   1.0    10.7549906400000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3565268100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5789167400000004 Sm Nb O  12   4  28Direct   0.2743504800000000  0.2963081200000000  0.2500000000000000   0.2743504800000000  0.7036918800000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7256495199999999  0.7036918800000000  0.7500000000000000   0.7256495199999999  0.2963081200000000  0.2500000000000000   0.7743504800000001  0.7963081200000000  0.2500000000000000   0.7743504800000001  0.2036918800000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2256495200000000  0.2036918800000000  0.7500000000000000   0.2256495200000000  0.7963081200000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1310025600000000  0.5236761400000001  0.2500000000000000   0.1310025600000000  0.4763238600000000  0.7500000000000000   0.3713996100000000  0.3081405900000000  0.5375776400000001   0.3713996100000000  0.6918594100000000  0.0375776400000000   0.3713996100000000  0.6918594100000000  0.4624223600000000   0.3713996100000000  0.3081405900000000  0.9624223600000000   0.5000000000000000  0.5804143399999999  0.7500000000000000   0.5000000000000000  0.4195856600000000  0.2500000000000000   0.6286003900000000  0.3081405900000000  0.5375776400000001   0.6286003900000000  0.3081405900000000  0.9624223600000000   0.6286003900000000  0.6918594100000000  0.0375776400000000   0.6286003900000000  0.6918594100000000  0.4624223600000000   0.8689974400000000  0.5236761400000001  0.2500000000000000   0.8689974400000000  0.4763238600000000  0.7500000000000000   0.6310025600000000  0.0236761400000000  0.2500000000000000   0.6310025600000000  0.9763238600000000  0.7500000000000000   0.8713996100000000  0.8081405900000000  0.5375776400000001   0.8713996100000000  0.1918594100000000  0.0375776400000000   0.8713996100000000  0.1918594100000000  0.4624223600000000   0.8713996100000000  0.8081405900000000  0.9624223600000000   0.0000000000000000  0.0804143400000000  0.7500000000000000   0.0000000000000000  0.9195856600000000  0.2500000000000000   0.1286003900000000  0.8081405900000000  0.5375776400000001   0.1286003900000000  0.8081405900000000  0.9624223600000000   0.1286003900000000  0.1918594100000000  0.0375776400000000   0.1286003900000000  0.1918594100000000  0.4624223600000000   0.3689974400000000  0.0236761400000000  0.2500000000000000   0.3689974400000000  0.9763238600000000  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     2     3     3 0.000 0.000 0.000