# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e43955e-9b4f-4706-b4b7-3f25fab1f233/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 KSr4(BO3)3 / Ama2 (40) / materials id 554346](https://mdr.nims.go.jp/datasets/7bc5801c-10d1-4ce6-b050-00d67ede032b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</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    11.0033436099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9402181400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8648714300000000 K Sr B O   4  16  12  36Direct   0.7500000000000000  0.0830292200000000  0.1732074700000000   0.2500000000000000  0.4169707800000000  0.6732074699999999   0.7500000000000000  0.5830292200000000  0.6732074699999999   0.2500000000000000  0.9169707800000000  0.1732074700000000   0.5297764400000000  0.2851050400000000  0.5710566000000000   0.0000000000000000  0.0000000000000000  0.7171139500000000   0.9702235600000000  0.2851050400000000  0.5710566000000000   0.5000000000000000  0.0000000000000000  0.7171139500000000   0.0297764400000000  0.2148949600000000  0.0710566000000000   0.4702235600000000  0.2148949600000000  0.0710566000000000   0.7500000000000000  0.3535342500000000  0.9383469200000000   0.2500000000000000  0.1464657500000000  0.4383469200000000   0.5297764400000000  0.7851050400000000  0.0710566000000000   0.0000000000000000  0.5000000000000000  0.2171139500000000   0.9702235600000000  0.7851050400000000  0.0710566000000000   0.5000000000000000  0.5000000000000000  0.2171139500000000   0.0297764400000000  0.7148949600000001  0.5710566000000000   0.4702235600000000  0.7148949600000001  0.5710566000000000   0.7500000000000000  0.8535342500000000  0.4383469200000000   0.2500000000000000  0.6464657500000000  0.9383469200000000   0.7500000000000000  0.1243414400000000  0.7435273300000000   0.7500000000000000  0.3296042800000000  0.3593932900000000   0.2500000000000000  0.3756585600000000  0.2435273300000000   0.0000000000000000  0.0000000000000000  0.2874251300000000   0.2500000000000000  0.1703957200000000  0.8593932900000000   0.5000000000000000  0.0000000000000000  0.2874251300000000   0.7500000000000000  0.6243414400000000  0.2435273300000000   0.7500000000000000  0.8296042800000000  0.8593932900000000   0.2500000000000000  0.8756585600000000  0.7435273300000000   0.0000000000000000  0.5000000000000000  0.7874251300000000   0.2500000000000000  0.6703957199999999  0.3593932900000000   0.5000000000000000  0.5000000000000000  0.7874251300000000   0.7500000000000000  0.3531871900000000  0.5561882700000000   0.8588775000000000  0.3132620000000000  0.2577100600000000   0.2500000000000000  0.1468128100000000  0.0561882700000000   0.0256571900000000  0.0985423000000000  0.3883179600000000   0.1411074500000000  0.3339680800000000  0.3237637000000000   0.1411225000000000  0.1867380000000000  0.7577100600000000   0.9743428100000000  0.4014577000000000  0.8883179600000000   0.6411074500000000  0.1660319200000000  0.8237637000000000   0.3588925500000000  0.3339680800000000  0.3237637000000000   0.2500000000000000  0.4562360700000000  0.1011845900000000   0.7500000000000000  0.0437639300000000  0.6011845900000000   0.6411225000000000  0.3132620000000000  0.2577100600000000   0.3588775000000000  0.1867380000000000  0.7577100600000000   0.4743428100000000  0.0985423000000000  0.3883179600000000   0.8588925500000000  0.1660319200000000  0.8237637000000000   0.5256571900000000  0.4014577000000000  0.8883179600000000   0.5000000000000000  0.0000000000000000  0.0865164400000000   0.0000000000000000  0.0000000000000000  0.0865164400000000   0.7500000000000000  0.8531871900000000  0.0561882700000000   0.8588775000000000  0.8132620000000000  0.7577100600000000   0.2500000000000000  0.6468128100000000  0.5561882700000000   0.0256571900000000  0.5985423000000001  0.8883179600000000   0.1411074500000000  0.8339680800000000  0.8237637000000000   0.1411225000000000  0.6867380000000001  0.2577100600000000   0.9743428100000000  0.9014577000000000  0.3883179600000000   0.6411074500000000  0.6660319200000000  0.3237637000000000   0.3588925500000000  0.8339680800000000  0.8237637000000000   0.2500000000000000  0.9562360700000000  0.6011845900000000   0.7500000000000000  0.5437639300000000  0.1011845900000000   0.6411225000000000  0.8132620000000000  0.7577100600000000   0.3588775000000000  0.6867380000000001  0.2577100600000000   0.4743428100000000  0.5985423000000001  0.8883179600000000   0.8588925500000000  0.6660319200000000  0.3237637000000000   0.5256571900000000  0.9014577000000000  0.3883179600000000   0.5000000000000000  0.5000000000000000  0.5865164400000000   0.0000000000000000  0.5000000000000000  0.5865164400000000vasp-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     2     2     3 0.000 0.000 0.000