# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/361305b1-b71a-42fa-b3c0-2ed0e7db2646/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 NaBi(PO3)4 / P2_1/c (14) / materials id 23621](https://mdr.nims.go.jp/datasets/0410720d-ea9f-4836-89c7-cf3e3eb1591d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Na P Bi   1.0     7.2070225800000003    0.0000000000000000    0.0122742300000000     0.0000000000000000   13.1412247799999999    0.0000000000000000    -7.1338075099999996    0.0000000000000000    9.8819151200000004 O Na P Bi  48   4  16   4Direct   0.3523608300000000  0.5229338700000000  0.6350828600000000   0.6476391699999999  0.0229338700000000  0.8649171400000000   0.6476391699999999  0.4770661300000000  0.3649171400000000   0.3523608300000000  0.9770661300000000  0.1350828600000000   0.3394795600000000  0.3389561100000000  0.5828531900000000   0.6605204400000000  0.8389561100000000  0.9171468100000000   0.6605204400000000  0.6610438900000000  0.4171468100000000   0.3394795600000000  0.1610438900000000  0.0828531900000000   0.3214378300000000  0.7123787500000001  0.6051795600000001   0.6785621700000000  0.2123787500000000  0.8948204399999999   0.6785621700000000  0.2876212500000000  0.3948204400000000   0.3214378300000000  0.7876212499999999  0.1051795600000000   0.2005010200000000  0.3343309500000000  0.2905942700000000   0.7994989800000000  0.8343309500000000  0.2094057300000000   0.7994989800000000  0.6656690500000000  0.7094057300000001   0.2005010200000000  0.1656690500000000  0.7905942699999999   0.5302677400000000  0.6334996100000000  0.8455321000000000   0.0950710700000000  0.3535751400000000  0.9006216800000000   0.4697322600000000  0.1334996100000000  0.6544679000000000   0.5302677400000000  0.8665003900000000  0.3455321000000000   0.3594660600000000  0.3925216900000000  0.7925141300000000   0.6405339400000001  0.8925216900000000  0.7074858700000000   0.6405339400000001  0.6074783100000001  0.2074858700000000   0.3594660600000000  0.1074783100000000  0.2925141300000000   0.7905410700000000  0.1891835400000000  0.1510255100000000   0.2094589300000000  0.6891835399999999  0.3489744900000000   0.2094589300000000  0.8108164600000000  0.8489744900000000   0.7905410700000000  0.3108164600000000  0.6510255100000000   0.0977910400000000  0.8734780300000000  0.1695521200000000   0.9022089600000001  0.3734780300000000  0.3304478800000000   0.9022089600000001  0.1265219700000000  0.8304478800000000   0.0977910400000000  0.6265219700000000  0.6695521200000000   0.9293326200000001  0.0126685600000000  0.2121756200000000   0.0706673800000000  0.5126685600000001  0.2878243800000000   0.0706673800000000  0.9873314399999999  0.7878243800000000   0.9293326200000001  0.4873314400000000  0.7121756200000000   0.8049933100000000  0.1081354600000000  0.5907443999999999   0.1950066900000000  0.6081354600000000  0.9092556000000001   0.1950066900000000  0.8918645400000000  0.4092556000000000   0.8049933100000000  0.3918645400000000  0.0907444000000000   0.7025118400000000  0.0810972300000000  0.2906336700000000   0.2974881600000000  0.5810972300000000  0.2093663300000000   0.2974881600000000  0.9189027700000000  0.7093663299999999   0.7025118400000000  0.4189027700000000  0.7906336700000001   0.0950710700000000  0.1464248600000000  0.4006216800000000   0.9049289300000000  0.6464248600000000  0.0993783200000000   0.9049289300000000  0.8535751400000000  0.5993783200000000   0.4697322600000000  0.3665003900000000  0.1544679000000000   0.0632969900000000  0.2229296300000000  0.5633165500000000   0.9367030100000000  0.7229296300000000  0.9366834500000000   0.9367030100000000  0.7770703700000000  0.4366834500000000   0.0632969900000000  0.2770703700000000  0.0633165500000000   0.8882369400000000  0.3850966100000000  0.7649103300000000   0.6554993600000000  0.1292884600000000  0.8030728499999999   0.6554993600000000  0.3707115400000000  0.3030728500000000   0.3445006400000000  0.8707115400000001  0.1969271500000000   0.9909449500000000  0.3978816500000000  0.2401366800000000   0.0090550500000000  0.8978816500000000  0.2598633200000000   0.0090550500000000  0.6021183500000000  0.7598633200000000   0.9909449500000000  0.1021183500000000  0.7401366800000000   0.3445006400000000  0.6292884599999999  0.6969271500000001   0.1117630600000000  0.8850966100000000  0.7350896700000000   0.4291104000000000  0.0896967800000000  0.1996308700000000   0.8882369400000000  0.1149033900000000  0.2649103300000000   0.4291104000000000  0.4103032200000000  0.6996308700000000   0.5708896000000000  0.9103032200000000  0.8003691300000000   0.5708896000000000  0.5896967799999999  0.3003691300000000   0.1117630600000000  0.6149033900000000  0.2350896700000000   0.4639342500000000  0.2186129800000000  0.4769396500000000   0.5360657500000000  0.7186129800000001  0.0230603500000000   0.5360657500000000  0.7813870199999999  0.5230603500000000   0.4639342500000000  0.2813870200000000  0.9769396500000000vasp-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     2 0.000 0.000 0.000