# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/827d50b6-443a-41c6-ac74-c652244350be/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 NaBi2Sb3O11 / Pn-3 (201) / materials id 556287](https://mdr.nims.go.jp/datasets/6905bbec-10cc-4ab1-9d4c-256b2075de4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  44</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 Na Bi Sb O   1.0     9.5254211899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5254211899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5254211899999994 Na Bi Sb O   4   8  12  44Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.8732084600000000  0.8732084600000000  0.1267915400000000   0.3732084600000000  0.6267915399999999  0.6267915399999999   0.3732084600000000  0.3732084600000000  0.3732084600000000   0.8732084600000000  0.1267915400000000  0.8732084600000000   0.6267915399999999  0.3732084600000000  0.6267915399999999   0.1267915400000000  0.1267915400000000  0.1267915400000000   0.1267915400000000  0.8732084600000000  0.8732084600000000   0.6267915399999999  0.6267915399999999  0.3732084600000000   0.5000000000000000  0.8388271500000000  0.0000000000000000   0.0000000000000000  0.3388271500000000  0.5000000000000000   0.3388271500000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6611728500000000   0.6611728500000000  0.5000000000000000  0.0000000000000000   0.1611728500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6611728500000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.3388271500000000   0.0000000000000000  0.5000000000000000  0.1611728500000000   0.0000000000000000  0.5000000000000000  0.8388271500000000   0.8388271500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1611728500000000  0.0000000000000000   0.0000000000000000  0.6382122200000000  0.0000000000000000   0.8367558600000000  0.2110134700000000  0.5001748699999999   0.7110134699999999  0.9998251300000000  0.3367558600000000   0.5000000000000000  0.8617877800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6382122200000000   0.6632441400000000  0.7110134699999999  0.0001748700000000   0.2889865300000000  0.9998251300000000  0.6632441400000000   0.8617877800000000  0.5000000000000000  0.5000000000000000   0.7889865300000000  0.5001748699999999  0.1632441400000000   0.5000000000000000  0.5000000000000000  0.1382122200000000   0.2110134700000000  0.5001748699999999  0.8367558600000000   0.9998251300000000  0.6632441400000000  0.2889865300000000   0.6382122200000000  0.0000000000000000  0.0000000000000000   0.8367558600000000  0.7889865300000000  0.4998251300000000   0.3967533100000000  0.6032466900000000  0.3967533100000000   0.5000000000000000  0.1382122200000000  0.5000000000000000   0.5001748699999999  0.8367558600000000  0.2110134700000000   0.8967533100000000  0.1032466900000000  0.1032466900000000   0.1382122200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8617877800000000   0.3367558600000000  0.2889865300000000  0.0001748700000000   0.0001748700000000  0.3367558600000000  0.2889865300000000   0.3617877800000000  0.0000000000000000  0.0000000000000000   0.6632441400000000  0.2889865300000000  0.9998251300000000   0.1032466900000000  0.8967533100000000  0.1032466900000000   0.2889865300000000  0.0001748700000000  0.3367558600000000   0.7110134699999999  0.0001748700000000  0.6632441400000000   0.3367558600000000  0.7110134699999999  0.9998251300000000   0.8967533100000000  0.8967533100000000  0.8967533100000000   0.9998251300000000  0.3367558600000000  0.7110134699999999   0.6032466900000000  0.3967533100000000  0.3967533100000000   0.1632441400000000  0.2110134700000000  0.4998251300000000   0.1632441400000000  0.7889865300000000  0.5001748699999999   0.4998251300000000  0.8367558600000000  0.7889865300000000   0.0000000000000000  0.3617877800000000  0.0000000000000000   0.5001748699999999  0.1632441400000000  0.7889865300000000   0.0001748700000000  0.6632441400000000  0.7110134699999999   0.2110134700000000  0.4998251300000000  0.1632441400000000   0.7889865300000000  0.4998251300000000  0.8367558600000000   0.3967533100000000  0.3967533100000000  0.6032466900000000   0.6032466900000000  0.6032466900000000  0.6032466900000000   0.1032466900000000  0.1032466900000000  0.8967533100000000   0.0000000000000000  0.0000000000000000  0.3617877800000000   0.4998251300000000  0.1632441400000000  0.2110134700000000vasp-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     2     2 0.000 0.000 0.000