# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65b742c8-5422-41fa-9fcf-3fbff3b22bb0/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 NaSm3Ti2(SbO7)2 / P2/c (13) / materials id 40685](https://mdr.nims.go.jp/datasets/4a5301d8-3564-4cd4-a1e3-f35b00f0efc4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  12</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Na O Sb Sm Ti   1.0     7.3093918599999999    0.0000000000000000   -0.0005345600000000     0.0000000000000000    7.2594135700000004    0.0000000000000000    -7.2446146400000000    0.0000000000000000   10.3036589700000007 Na O Sb Sm Ti   2  28   4   6   4Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5561074900000000  0.9469398999999999  0.3677017700000000   0.1297501600000000  0.2542302300000000  0.1283881800000000   0.1796934200000000  0.7301535500000000  0.1788417000000000   0.1708053000000000  0.9538717900000000  0.3718846900000000   0.8291947000000000  0.9538717900000000  0.1281153100000000   0.5561074900000000  0.0530601000000000  0.8677017700000000   0.5743337600000000  0.4489943400000000  0.8779036300000000   0.5773717400000000  0.2506737900000000  0.0776303000000000   0.1297501600000000  0.7457697700000000  0.6283881800000000   0.4226282600000000  0.7493262100000000  0.9223697000000000   0.1796934200000000  0.2698464500000000  0.6788417000000000   0.1708053000000000  0.0461282100000000  0.8718846900000000   0.4438925100000000  0.9469398999999999  0.1322982300000000   0.1762690300000000  0.4561350200000000  0.8772137300000000   0.8237309700000000  0.4561350200000000  0.6227862700000000   0.8291947000000000  0.0461282100000000  0.6281153100000000   0.5743337600000000  0.5510056600000000  0.3779036300000000   0.8203065800000000  0.2698464500000000  0.8211583000000000   0.8702498400000001  0.7457697700000000  0.8716118200000000   0.4226282600000000  0.2506737900000000  0.4223697000000000   0.5773717400000000  0.7493262100000000  0.5776303000000000   0.4438925100000000  0.0530601000000000  0.6322982300000000   0.4256662400000000  0.4489943400000000  0.6220963700000000   0.1762690300000000  0.5438649800000002  0.3772137300000000   0.8237309700000000  0.5438649800000002  0.1227862700000000   0.8203065800000000  0.7301535500000000  0.3211583000000000   0.8702498400000001  0.2542302300000000  0.3716118200000000   0.4256662400000000  0.5510056600000000  0.1220963700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2549379400000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7450620600000000  0.2500000000000000   0.5000000000000000  0.7683002100000000  0.7500000000000000   0.0000000000000000  0.7554862400000000  0.7500000000000000   0.5000000000000000  0.2316997900000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2445137600000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7379576900000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2620423100000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000