# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b31e5f6c-621a-4faf-a8eb-9fe38c60b7a9/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 BaNa(PO3)3 / P2_12_12_1 (19) / materials id 13755](https://mdr.nims.go.jp/datasets/853481b8-868a-4e36-b284-8bc580e94bf4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</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>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Ba   1.0     5.8015708200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0991114700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3289736399999992 O Na P Ba  36   4  12   4Direct   0.9911841000000000  0.9409203300000000  0.9269661800000000   0.4911841000000000  0.5590796700000000  0.0730338200000000   0.0088159000000000  0.4409203300000000  0.5730338200000000   0.5088159000000000  0.0590796700000000  0.4269661800000000   0.3312609600000000  0.8752579400000000  0.8031153700000000   0.8312609600000000  0.6247420600000000  0.1968846300000000   0.6687390400000000  0.3752579400000000  0.6968846300000000   0.1687390400000000  0.1247420600000000  0.3031153700000000   0.6847897900000000  0.6946164100000001  0.6257855900000000   0.1847897900000000  0.8053835900000000  0.3742144100000000   0.3152102100000000  0.1946164100000000  0.8742144100000000   0.8152102100000000  0.3053835900000000  0.1257855900000000   0.1233818200000000  0.6973665099999999  0.6143080000000001   0.6233818200000000  0.8026334900000001  0.3856920000000000   0.8766181800000000  0.1973665100000000  0.8856920000000000   0.3766181800000000  0.3026334900000000  0.1143080000000000   0.3405613500000000  0.5598845200000000  0.8204928100000000   0.8405613500000000  0.9401154800000000  0.1795071900000000   0.6594386500000000  0.0598845200000000  0.6795071900000000   0.1594386500000000  0.4401154800000000  0.3204928100000000   0.3926755900000000  0.2770948600000000  0.4194694700000000   0.8926755900000000  0.2229051400000000  0.5805305300000000   0.6073244099999999  0.7770948600000001  0.0805305300000000   0.1073244100000000  0.7229051399999999  0.9194694700000000   0.5855203600000001  0.1788619600000000  0.2587286000000000   0.0855203600000000  0.3211380400000000  0.7412714000000000   0.4144796400000000  0.6788619600000000  0.2412714000000000   0.9144796400000000  0.8211380400000000  0.7587286000000000   0.5823242900000001  0.4019573200000000  0.2758955300000000   0.0823242900000000  0.0980426800000000  0.7241044700000000   0.4176757100000000  0.9019573200000000  0.2241044700000000   0.9176757100000000  0.5980426800000000  0.7758955300000000   0.4851405400000000  0.4970088900000000  0.4530588500000000   0.9851405400000000  0.0029911100000000  0.5469411500000000   0.5148594600000000  0.9970088900000000  0.0469411500000000   0.0148594600000000  0.5029911100000000  0.9530588500000000   0.3986656700000000  0.5244678500000000  0.6360078300000001   0.8986656700000000  0.9755321500000000  0.3639921700000000   0.6013343300000000  0.0244678500000000  0.8639921699999999   0.1013343300000000  0.4755321500000000  0.1360078300000000   0.1031385400000000  0.8502891100000000  0.8549272700000000   0.6031385400000000  0.6497108899999999  0.1450727300000000   0.8968614600000000  0.3502891100000000  0.6450727300000000   0.3968614600000000  0.1497108900000000  0.3549272700000000   0.9105403599999999  0.7016493100000001  0.6844693900000001   0.4105403600000000  0.7983506900000000  0.3155306100000000   0.0894596400000000  0.2016493100000000  0.8155306099999999   0.5894596400000001  0.2983506900000000  0.1844693900000000   0.1127949300000000  0.5883582199999999  0.8710439500000000   0.6127949300000000  0.9116417800000000  0.1289560500000000   0.8872050700000000  0.0883582200000000  0.6289560500000000   0.3872050700000000  0.4116417800000000  0.3710439500000000   0.4029174600000000  0.8924279700000000  0.5812724400000000   0.9029174600000001  0.6075720300000000  0.4187275600000000   0.5970825399999999  0.3924279700000000  0.9187275600000000   0.0970825400000000  0.1075720300000000  0.0812724400000000vasp-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