# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/608046c8-5b5f-4e6b-8a95-16e0c1c033c5/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 Sr3(BO3)2 / R-3c (167) / materials id 16432](https://mdr.nims.go.jp/datasets/6903b9dc-3866-42aa-ae52-2649588597f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 B O Sr   1.0     9.0279686500000000    0.0000000000000000    0.0000000000000000    -4.5139843199999996    7.8184501900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4348726099999993 B O Sr  12  36  18Direct   0.3333333300000000  0.6666666700000000  0.0516682700000000   0.3333333300000000  0.6666666700000000  0.2816650600000000   0.3333333300000000  0.6666666700000000  0.5516682700000000   0.3333333300000000  0.6666666700000000  0.7816650600000000   0.0000000000000000  0.0000000000000000  0.3850016000000000   0.0000000000000000  0.0000000000000000  0.6149983999999999   0.0000000000000000  0.0000000000000000  0.8850016000000001   0.0000000000000000  0.0000000000000000  0.1149984000000000   0.6666666700000000  0.3333333300000000  0.7183349400000000   0.6666666700000000  0.3333333300000000  0.9483317300000000   0.6666666700000000  0.3333333300000000  0.2183349400000000   0.6666666700000000  0.3333333300000000  0.4483317300000000   0.6767947999999999  0.1841429000000000  0.2195174500000000   0.5073481100000000  0.3232052000000000  0.2195174500000000   0.8158571000000000  0.4926518900000000  0.2195174500000000   0.4926518900000000  0.8158571000000000  0.2804825500000000   0.1841429000000000  0.6767947999999999  0.2804825500000000   0.3232052000000000  0.5073481100000000  0.2804825500000000   0.1593185600000000  0.0101281300000000  0.1138158900000000   0.9898718700000000  0.1491904400000000  0.1138158900000000   0.8508095600000000  0.8406814400000000  0.1138158900000000   0.4825237700000000  0.6565385300000000  0.0528507800000000   0.3434614700000000  0.8259852300000000  0.0528507800000000   0.1740147700000000  0.5174762300000000  0.0528507800000000   0.3434614700000000  0.5174762300000000  0.5528507800000000   0.1740147700000000  0.6565385300000000  0.5528507800000000   0.4825237700000000  0.8259852300000000  0.5528507800000000   0.1593185600000000  0.1491904400000000  0.6138158899999999   0.8508095600000000  0.0101281300000000  0.6138158899999999   0.9898718700000000  0.8406814400000000  0.6138158899999999   0.8259852300000000  0.3434614700000000  0.4471492200000000   0.6565385300000000  0.4825237700000000  0.4471492200000000   0.5174762300000000  0.1740147700000000  0.4471492200000000   0.1491904400000000  0.9898718700000000  0.3861841100000000   0.0101281300000000  0.1593185600000000  0.3861841100000000   0.8406814400000000  0.8508095600000000  0.3861841100000000   0.0101281300000000  0.8508095600000000  0.8861841100000000   0.8406814400000000  0.9898718700000000  0.8861841100000000   0.1491904400000000  0.1593185600000000  0.8861841100000000   0.8259852300000000  0.4825237700000000  0.9471492200000000   0.5174762300000000  0.3434614700000000  0.9471492200000000   0.6565385300000000  0.1740147700000000  0.9471492200000000   0.4926518900000000  0.6767947999999999  0.7804825500000000   0.3232052000000000  0.8158571000000000  0.7804825500000000   0.1841429000000000  0.5073481100000000  0.7804825500000000   0.8158571000000000  0.3232052000000000  0.7195174500000000   0.6767947999999999  0.4926518900000000  0.7195174500000000   0.5073481100000000  0.1841429000000000  0.7195174500000000   0.0215195500000000  0.6881862200000000  0.0833333300000000   0.6666666700000000  0.9784804499999999  0.0833333300000000   0.3118137800000000  0.3333333300000000  0.0833333300000000   0.6451471200000001  0.6451471200000001  0.2500000000000000   0.0000000000000000  0.3548528800000000  0.2500000000000000   0.3548528800000000  0.0000000000000000  0.2500000000000000   0.6881862200000000  0.0215195500000000  0.4166666700000000   0.3333333300000000  0.3118137800000000  0.4166666700000000   0.9784804499999999  0.6666666700000000  0.4166666700000000   0.3118137800000000  0.9784804499999999  0.5833333300000000   0.6666666700000000  0.6881862200000000  0.5833333300000000   0.0215195500000000  0.3333333300000000  0.5833333300000000   0.3548528800000000  0.3548528800000000  0.7500000000000000   0.0000000000000000  0.6451471200000001  0.7500000000000000   0.6451471200000001  0.0000000000000000  0.7500000000000000   0.9784804499999999  0.3118137800000000  0.9166666700000000   0.3333333300000000  0.0215195500000000  0.9166666700000000   0.6881862200000000  0.6666666700000000  0.9166666700000000vasp-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     3     2 0.000 0.000 0.000