# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1590997-d177-41ee-8e60-1155e3907f34/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 Na3Nd(BO3)2 / P2_1/c (14) / materials id 558805](https://mdr.nims.go.jp/datasets/729193a6-9b9d-47a3-969f-71cbe0c089f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 = 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 Nd B O   1.0     6.6067494699999996    0.0000000000000000   -0.0124116600000000     0.0000000000000000    8.7529699399999998    0.0000000000000000    -6.4554749899999999    0.0000000000000000   10.1714337500000003 Na Nd B O  12   4   8  24Direct   0.5793665000000000  0.1844472300000000  0.6045271500000000   0.4206335000000000  0.6844472300000000  0.8954728500000000   0.5839378600000000  0.4405017400000000  0.3908030100000000   0.1751242800000000  0.2675638800000000  0.6564394099999999   0.4160621400000000  0.5594982600000000  0.6091969900000000   0.5793665000000000  0.3155527700000000  0.1045271500000000   0.8248757200000000  0.7324361200000000  0.3435605900000000   0.4206335000000000  0.8155527700000000  0.3954728500000000   0.8248757200000000  0.7675638800000000  0.8435605900000001   0.4160621400000000  0.9405017400000000  0.1091969900000000   0.5839378600000000  0.0594982600000000  0.8908030100000000   0.1751242800000000  0.2324361200000000  0.1564394100000000   0.9879077100000000  0.8851711600000000  0.6445771100000000   0.9879077100000000  0.6148288399999999  0.1445771100000000   0.0120922900000000  0.1148288400000000  0.3554228900000000   0.0120922900000000  0.3851711600000000  0.8554228900000000   0.1331575600000000  0.4307688900000000  0.3743527900000000   0.4172704800000000  0.8986202599999999  0.6375920800000000   0.8668424400000000  0.9307688900000000  0.1256472100000000   0.1331575600000000  0.0692311100000000  0.8743527900000000   0.4172704800000000  0.6013797400000001  0.1375920800000000   0.5827295200000000  0.3986202600000000  0.8624079200000000   0.8668424400000000  0.5692311100000000  0.6256472100000000   0.5827295200000000  0.1013797400000000  0.3624079200000000   0.3759934200000000  0.7825787200000001  0.7016288800000000   0.6156545700000000  0.8974044900000000  0.6291721100000001   0.1848405600000000  0.3464452500000000  0.4833031700000000   0.7881614400000000  0.0792004300000000  0.1175745000000000   0.3843454300000000  0.3974044900000000  0.8708278899999999   0.6156545700000000  0.6025955100000000  0.1291721100000000   0.7881614400000000  0.4207995700000000  0.6175745000000000   0.9952191400000000  0.8624660000000000  0.2500391100000000   0.9952191400000000  0.6375340000000000  0.7500391100000000   0.2503359100000000  0.4809881600000000  0.0859736700000000   0.0047808600000000  0.3624660000000000  0.2499608900000000   0.2118385600000000  0.5792004300000000  0.3824255000000000   0.3843454300000000  0.1025955100000000  0.3708278900000000   0.1848405600000000  0.1535547500000000  0.9833031700000000   0.0047808600000000  0.1375340000000000  0.7499608900000000   0.6240065800000000  0.2174212800000000  0.2983711200000000   0.8151594400000000  0.8464452500000000  0.0166968300000000   0.2118385600000000  0.9207995700000000  0.8824255000000000   0.7496640900000000  0.9809881600000000  0.4140263300000000   0.7496640900000000  0.5190118400000000  0.9140263300000000   0.6240065800000000  0.2825787200000000  0.7983711200000000   0.2503359100000000  0.0190118400000000  0.5859736700000000   0.3759934200000000  0.7174212799999999  0.2016288800000000   0.8151594400000000  0.6535547500000001  0.5166968300000000vasp-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     4     2     2 0.000 0.000 0.000