# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36338170-13d3-47dc-9478-bcb583486144/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 KSrB5O9 / P2_1/c (14) / materials id 556250](https://mdr.nims.go.jp/datasets/9e3b6c32-d411-4ffb-be22-97df77510476)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  40</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</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 Sr B O   1.0     6.7017451599999998    0.0000000000000000   -0.0106655200000000     0.0000000000000000    7.9585245400000000    0.0000000000000000    -0.7863110800000001    0.0000000000000000   14.2503524499999994 K Sr B O   4   4  20  36Direct   0.5025437600000000  0.3446377600000000  0.1009373100000000   0.4974562400000000  0.8446377600000000  0.3990626900000000   0.5025437600000000  0.1553622400000000  0.6009373099999999   0.4974562400000000  0.6553622400000000  0.8990626900000001   0.0797814000000000  0.5141003300000000  0.2603694300000000   0.9202186000000000  0.0141003300000000  0.2396305700000000   0.9202186000000000  0.4858996700000000  0.7396305700000000   0.0797814000000000  0.9858996700000000  0.7603694300000000   0.9414329500000000  0.2849690400000000  0.0621004100000000   0.3807853400000000  0.9950657600000000  0.1934871300000000   0.4653463000000000  0.2168236900000000  0.3276325700000000   0.0585670500000000  0.7150309600000000  0.9378995900000000   0.8107994000000001  0.2232278400000000  0.8960373200000000   0.3807853400000000  0.5049342400000000  0.6934871300000001   0.8298351300000000  0.8052715600000000  0.5647045300000000   0.6192146599999999  0.4950657600000000  0.3065128700000000   0.8298351300000000  0.6947284400000000  0.0647045300000000   0.8107994000000001  0.2767721600000000  0.3960373200000000   0.1892006000000000  0.7767721599999999  0.1039626800000000   0.5346537000000000  0.7831763100000000  0.6723674300000000   0.0585670500000000  0.7849690400000000  0.4378995900000000   0.5346537000000000  0.7168236900000000  0.1723674300000000   0.1701648700000000  0.3052715600000000  0.9352954700000000   0.1701648700000000  0.1947284400000000  0.4352954700000000   0.1892006000000000  0.7232278400000001  0.6039626800000000   0.9414329500000000  0.2150309600000000  0.5621004100000000   0.4653463000000000  0.2831763100000000  0.8276325700000000   0.6192146599999999  0.0049342400000000  0.8065128699999999   0.5542190900000000  0.5986874300000000  0.6954716700000000   0.0883640800000000  0.7041358600000001  0.8457456300000000   0.0198812300000000  0.2332693900000000  0.3688119700000000   0.7840186300000000  0.4518490100000000  0.3628644400000000   0.8706522800000001  0.6722286500000000  0.9716776900000000   0.8706522800000001  0.8277713500000000  0.4716776900000000   0.7840186300000000  0.0481509900000000  0.8628644400000001   0.7940446500000000  0.2336889000000000  0.9967139500000000   0.3641347900000000  0.1774184600000000  0.4142069000000000   0.0883640800000000  0.7958641399999999  0.3457456300000000   0.6733840700000000  0.1667057500000000  0.3410979900000000   0.2059553500000000  0.7663111000000000  0.0032860500000000   0.9116359200000000  0.2958641400000000  0.1542543700000000   0.7940446500000000  0.2663111000000000  0.4967139500000000   0.1293477200000000  0.1722286500000000  0.5283223100000001   0.3641347900000000  0.3225815400000000  0.9142069000000000   0.9801187700000000  0.7667306100000000  0.6311880300000000   0.3266159300000000  0.6667057500000000  0.1589020100000000   0.4457809100000000  0.0986874300000000  0.8045283300000000   0.9116359200000000  0.2041358600000000  0.6542543700000000   0.6358652100000000  0.8225815400000001  0.5857931000000001   0.1293477200000000  0.3277713500000000  0.0283223100000000   0.6358652100000000  0.6774184599999999  0.0857931000000000   0.6733840700000000  0.3332942500000000  0.8410979900000000   0.4457809100000000  0.4013125700000000  0.3045283300000000   0.3589362100000000  0.1344774000000000  0.2473554100000000   0.2159813700000000  0.9518490100000000  0.1371355600000000   0.5542190900000000  0.9013125700000000  0.1954716700000000   0.6410637900000000  0.8655226000000000  0.7526445900000001   0.3589362100000000  0.3655226000000000  0.7473554099999999   0.6410637900000000  0.6344774000000000  0.2526445900000000   0.0198812300000000  0.2667306100000000  0.8688119700000000   0.2059553500000000  0.7336889000000000  0.5032860500000000   0.3266159300000000  0.8332942500000000  0.6589020100000000   0.9801187700000000  0.7332693900000000  0.1311880300000000   0.2159813700000000  0.5481509900000000  0.6371355599999999vasp-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     1 0.000 0.000 0.000