# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5969cbe8-770d-4ad0-9ecf-02b6d81624a1/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 Na2BiO3 / Fdd2 (43) / materials id 780656](https://mdr.nims.go.jp/datasets/8628ef29-f9ad-4354-ab9a-7a02b17a37bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</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 O   1.0     6.7542378899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6660127899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.3690971699999999 Na Bi O  32  16  48Direct   0.7500000000000000  0.2500000000000000  0.4951892200000000   0.0000000000000000  0.0000000000000000  0.4192289200000000   0.7500000000000000  0.2500000000000000  0.3296200100000000   0.0000000000000000  0.0000000000000000  0.2502364400000000   0.5000000000000000  0.0000000000000000  0.2451892200000000   0.7500000000000000  0.2500000000000000  0.1692289200000000   0.5000000000000000  0.0000000000000000  0.0796200100000000   0.7500000000000000  0.2500000000000000  0.0002364400000000   0.7500000000000000  0.7500000000000000  0.9951892200000000   0.0000000000000000  0.5000000000000000  0.9192289200000000   0.7500000000000000  0.7500000000000000  0.8296200100000000   0.0000000000000000  0.5000000000000000  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0.0000000000000000  0.5000000000000000  0.2451892200000000   0.2500000000000000  0.7500000000000000  0.1692289200000000   0.0000000000000000  0.5000000000000000  0.0796200100000000   0.2500000000000000  0.7500000000000000  0.0002364400000000   0.5000000000000000  0.0000000000000000  0.4146403100000000   0.7500000000000000  0.7500000000000000  0.3320375300000000   0.7500000000000000  0.7500000000000000  0.1646403100000000   0.0000000000000000  0.0000000000000000  0.0820375300000000   0.5000000000000000  0.5000000000000000  0.9146403100000000   0.7500000000000000  0.2500000000000000  0.8320375300000000   0.7500000000000000  0.2500000000000000  0.6646403100000000   0.0000000000000000  0.5000000000000000  0.5820375300000000   0.0000000000000000  0.0000000000000000  0.9146403100000000   0.2500000000000000  0.7500000000000000  0.8320375300000000   0.2500000000000000  0.7500000000000000  0.6646403100000000   0.5000000000000000  0.0000000000000000  0.5820375300000000   0.0000000000000000  0.5000000000000000  0.4146403100000000   0.2500000000000000  0.2500000000000000  0.3320375300000000   0.2500000000000000  0.2500000000000000  0.1646403100000000   0.5000000000000000  0.5000000000000000  0.0820375300000000   0.9979304200000000  0.7218454300000000  0.4123290600000000   0.0020695800000000  0.2781545700000000  0.4123290600000000   0.2691110500000000  0.0046612000000000  0.3412176400000000   0.7308889500000000  0.9953388000000000  0.3412176400000000   0.9716456500000000  0.7526717000000001  0.2415243700000000   0.5283543500000000  0.7473282999999999  0.2415243700000000   0.7520695800000000  0.9718454300000000  0.1623290600000000   0.2479304200000000  0.0281545700000000  0.1623290600000000   0.4808889500000000  0.2546612000000000  0.0912176400000000   0.5191110500000000  0.7453388000000001  0.0912176400000000   0.2783543500000000  0.0026717000000000  0.4915243700000000   0.7216456500000000  0.9973282999999999  0.4915243700000000   0.9979304200000000  0.2218454300000000  0.9123290600000000   0.0020695800000000  0.7781545700000000  0.9123290600000000   0.2691110500000000  0.5046611999999999  0.8412176400000000   0.7308889500000000  0.4953388000000000  0.8412176400000000   0.9716456500000000  0.2526717000000000  0.7415243700000000   0.5283543500000000  0.2473283000000000  0.7415243700000000   0.7520695800000000  0.4718454300000000  0.6623290600000000   0.2479304200000000  0.5281545700000000  0.6623290600000000   0.4808889500000000  0.7546612000000000  0.5912176400000000   0.5191110500000000  0.2453388000000000  0.5912176400000000   0.2783543500000000  0.5026717000000001  0.9915243700000000   0.7216456500000000  0.4973283000000000  0.9915243700000000   0.4979304200000000  0.7218454300000000  0.9123290600000000   0.5020695800000000  0.2781545700000000  0.9123290600000000   0.7691110500000000  0.0046612000000000  0.8412176400000000   0.2308889500000000  0.9953388000000000  0.8412176400000000   0.4716456500000000  0.7526717000000001  0.7415243700000000   0.0283543500000000  0.7473282999999999  0.7415243700000000   0.2520695800000000  0.9718454300000000  0.6623290600000000   0.7479304200000000  0.0281545700000000  0.6623290600000000   0.9808889500000000  0.2546612000000000  0.5912176400000000   0.0191110500000000  0.7453388000000001  0.5912176400000000   0.7783543500000000  0.0026717000000000  0.9915243700000000   0.2216456500000000  0.9973282999999999  0.9915243700000000   0.4979304200000000  0.2218454300000000  0.4123290600000000   0.5020695800000000  0.7781545700000000  0.4123290600000000   0.7691110500000000  0.5046611999999999  0.3412176400000000   0.2308889500000000  0.4953388000000000  0.3412176400000000   0.4716456500000000  0.2526717000000000  0.2415243700000000   0.0283543500000000  0.2473283000000000  0.2415243700000000   0.2520695800000000  0.4718454300000000  0.1623290600000000   0.7479304200000000  0.5281545700000000  0.1623290600000000   0.9808889500000000  0.7546612000000000  0.0912176400000000   0.0191110500000000  0.2453388000000000  0.0912176400000000   0.7783543500000000  0.5026717000000001  0.4915243700000000   0.2216456500000000  0.4973283000000000  0.4915243700000000vasp-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     1 0.000 0.000 0.000