# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16f7ffff-e43e-44ac-9358-35aff689f35a/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 NaLi2BO3 / P2_1/c (14) / materials id 560189](https://mdr.nims.go.jp/datasets/0129917f-0eca-4546-9b32-b8905ae09d21)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 = 648.744200     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 Li B O   1.0     4.9118145200000001   -0.0000000100000000    0.0009184400000000    -0.0000000100000000   12.0176766199999996    0.0000001100000000    -2.5943556999999999    0.0000000900000000    9.1811749599999999 Na Li B O   8  16   8  24Direct   0.3503115000000000  0.1205965700000000  0.6117903099999999   0.0285160500000000  0.8036308900000000  0.8230969800000000   0.9714839300000000  0.3036308900000000  0.6769030100000000   0.3503115400000000  0.3794034100000000  0.1117903100000000   0.9714839500000000  0.1963691100000000  0.1769030200000000   0.6496884600000000  0.6205965900000000  0.8882096900000001   0.6496885000000000  0.8794034300000000  0.3882096900000000   0.0285160700000000  0.6963691100000000  0.3230969900000000   0.7590166300000000  0.9960388500000000  0.0207690300000000   0.2237573800000000  0.6531089299999999  0.6434458300000000   0.8139449400000001  0.3517961800000000  0.9414060399999999   0.1860550800000000  0.8517961900000000  0.5585939500000000   0.5234745900000000  0.8977972100000000  0.7978971500000001   0.4765254000000000  0.3977972600000000  0.7021028800000000   0.7590166400000000  0.5039611500000001  0.5207690400000000   0.2409833700000000  0.0039611500000000  0.9792309700000000   0.7762426400000000  0.1531089200000000  0.8565541700000000   0.4765254100000000  0.1022027900000000  0.2021028500000000   0.2237573600000000  0.8468910800000000  0.1434458300000000   0.8139449200000000  0.1482038100000000  0.4414060500000000   0.5234746000000000  0.6022027400000001  0.2978971200000000   0.7762426200000000  0.3468910700000000  0.3565541700000000   0.2409833600000000  0.4960388500000000  0.4792309600000000   0.1860550600000000  0.6482038200000000  0.0585939600000000   0.3606595700000000  0.2111612700000000  0.9226699300000000   0.6393404499999999  0.7111612600000000  0.5773300600000000   0.3606595500000000  0.2888387400000000  0.4226699400000000   0.9549522500000001  0.4772037600000000  0.2197549200000000   0.9549522300000000  0.0227962200000000  0.7197549300000000   0.0450477700000000  0.9772037800000000  0.2802450700000000   0.6393404300000001  0.7888387299999999  0.0773300700000000   0.0450477500000000  0.5227962400000000  0.7802450800000000   0.8616534700000000  0.5079072600000001  0.3409425500000000   0.1663094000000000  0.6153520900000000  0.8590959200000000   0.4667894800000000  0.2346764600000000  0.3191273900000000   0.8940643900000000  0.7586830800000000  0.0531133600000000   0.4761361300000000  0.8741140700000000  0.9965774800000000   0.1383465400000000  0.0079072900000000  0.1590574500000000   0.8230929600000000  0.4649473900000000  0.8077810100000000   0.1383465300000000  0.4920927400000000  0.6590574499999999   0.4667894900000000  0.2653235600000000  0.8191273900000000   0.8230929600000000  0.0350526300000000  0.3077810000000000   0.5332105100000000  0.7346764400000000  0.1808726100000000   0.5238638700000000  0.1258859300000000  0.0034225200000000   0.4761361600000000  0.6258859200000000  0.4965774700000000   0.1059355900000000  0.2586830800000000  0.4468866400000000   0.5332105200000000  0.7653235400000000  0.6808726100000000   0.1663094100000000  0.8846479200000000  0.3590959100000000   0.8616534600000000  0.9920927100000000  0.8409425500000001   0.8940644100000000  0.7413169200000000  0.5531133600000000   0.5238638400000000  0.3741140800000000  0.5034225299999999   0.8336905900000000  0.1153520800000000  0.6409040900000000   0.1769070400000000  0.9649473700000000  0.6922189999999999   0.8336905999999999  0.3846479100000000  0.1409040800000000   0.1059356100000000  0.2413169200000000  0.9468866400000000   0.1769070400000000  0.5350526099999999  0.1922189900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     2     2 0.000 0.000 0.000