# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43948877-48ac-4f96-ae3b-132462be1b3e/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 K3Nb3(BO6)2 / Pmc2_1 (26) / materials id 557711](https://mdr.nims.go.jp/datasets/0211677d-90f8-4a24-8332-7acbb660b696)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</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 K Nb B O   1.0    15.3523032599999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9688716099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.7211114800000011 K Nb B O  12  12   8  48Direct   0.7015813700000000  0.5065198100000000  0.8837292600000000   0.2016412900000000  0.4976490000000000  0.1335917900000000   0.7983587100000000  0.5023510000000000  0.6335917900000000   0.2016412900000000  0.5023510000000000  0.6335917900000000   0.5000000000000000  0.4957749600000000  0.0811936600000000   0.2984186300000000  0.4934801900000000  0.3837292600000000   0.0000000000000000  0.4889033300000000  0.3311346400000000   0.7015813700000000  0.4934801900000000  0.3837292600000000   0.2984186300000000  0.5065198100000000  0.8837292600000000   0.0000000000000000  0.5110966699999999  0.8311346400000000   0.7983587100000000  0.4976490000000000  0.1335917900000000   0.5000000000000000  0.5042250400000000  0.5811936600000001   0.8763912700000001  0.0252836700000000  0.9709999100000000   0.3763790300000000  0.0179694600000000  0.7210126000000000   0.0000000000000000  0.9679400500000001  0.1563762300000000   0.1236087300000000  0.9747163300000000  0.4709999100000000   0.6236209699999999  0.0179694600000000  0.7210126000000000   0.1236087300000000  0.0252836700000000  0.9709999100000000   0.0000000000000000  0.0320599500000000  0.6563762300000000   0.6236209699999999  0.9820305400000000  0.2210126000000000   0.5000000000000000  0.0169000200000000  0.9064896800000000   0.3763790300000000  0.9820305400000000  0.2210126000000000   0.8763912700000001  0.9747163300000000  0.4709999100000000   0.5000000000000000  0.9830999800000000  0.4064896800000000   0.3333312400000000  0.9973665700000000  0.0328580200000000   0.8333119000000000  0.0071416100000000  0.2828056600000000   0.1666881000000000  0.9928583900000000  0.7828056600000000   0.6666687600000001  0.0026334300000000  0.5328580199999999   0.6666687600000001  0.9973665700000000  0.0328580200000000   0.8333119000000000  0.9928583900000000  0.7828056600000000   0.1666881000000000  0.0071416100000000  0.2828056600000000   0.3333312400000000  0.0026334300000000  0.5328580199999999   0.9056387600000000  0.0013056100000000  0.7373853500000001   0.9107867500000000  0.9962873700000000  0.0774336400000000   0.0000000000000000  0.5042612700000000  0.6649652900000000   0.1574292500000000  0.0076660700000000  0.3598188500000000   0.4056548400000000  0.9840588800000000  0.9874721100000000   0.8425707500000000  0.0076660700000000  0.3598188500000000   0.9056387600000000  0.9986943900000000  0.2373853500000000   0.2482886000000000  0.0152747900000000  0.2513041000000000   0.0000000000000000  0.9991651700000000  0.9436261500000001   0.7517114000000000  0.9847252100000000  0.7513041000000000   0.2516964600000000  0.0064197700000000  0.5014035800000001   0.8678156800000000  0.4971473100000000  0.9667709500000000   0.3426534700000000  0.0147069600000000  0.1097696200000000   0.6321647200000000  0.4899126100000000  0.7167398800000000   0.5000000000000000  0.4892196900000000  0.9150584300000000   0.8678156800000000  0.5028526900000000  0.4667709500000000   0.6573465300000000  0.0147069600000000  0.1097696200000000   0.0892132500000000  0.0037126300000000  0.5774336400000000   0.2516964600000000  0.9935802300000000  0.0014035800000000   0.1321843200000000  0.5028526900000000  0.4667709500000000   0.1321843200000000  0.4971473100000000  0.9667709500000000   0.6321647200000000  0.5100873900000000  0.2167398800000000   0.0000000000000000  0.0008348300000000  0.4436261500000000   0.7517114000000000  0.0152747900000000  0.2513041000000000   0.0892132500000000  0.9962873700000000  0.0774336400000000   0.4107577800000000  0.9918775100000000  0.8274949000000000   0.0000000000000000  0.4957387300000000  0.1649652900000000   0.9107867500000000  0.0037126300000000  0.5774336400000000   0.0943612400000000  0.9986943900000000  0.2373853500000000   0.5892422200000000  0.9918775100000000  0.8274949000000000   0.4107577800000000  0.0081224900000000  0.3274949000000000   0.5943451600000000  0.9840588800000000  0.9874721100000000   0.6573465300000000  0.9852930400000000  0.6097696200000000   0.3678352800000000  0.5100873900000000  0.2167398800000000   0.0943612400000000  0.0013056100000000  0.7373853500000001   0.5000000000000000  0.0086606000000000  0.1937055200000000   0.2482886000000000  0.9847252100000000  0.7513041000000000   0.5000000000000000  0.5107803100000000  0.4150584300000000   0.5943451600000000  0.0159411200000000  0.4874721100000000   0.3426534700000000  0.9852930400000000  0.6097696200000000   0.3678352800000000  0.4899126100000000  0.7167398800000000   0.7483035400000000  0.0064197700000000  0.5014035800000001   0.1574292500000000  0.9923339300000000  0.8598188500000000   0.5892422200000000  0.0081224900000000  0.3274949000000000   0.8425707500000000  0.9923339300000000  0.8598188500000000   0.4056548400000000  0.0159411200000000  0.4874721100000000   0.7483035400000000  0.9935802300000000  0.0014035800000000   0.5000000000000000  0.9913394000000000  0.6937055200000000vasp-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     1     5     1 0.000 0.000 0.000