# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5c4453e-ee0f-4871-9ebb-1052d62f50a2/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 Bi(BO2)3 / P2_1/c (14) / materials id 556548](https://mdr.nims.go.jp/datasets/944d2056-e061-40c5-b0ae-e3b61c9ae9a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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>  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 Bi B O   1.0     4.4071340499999998    0.0000000000000000    0.0114650100000000     0.0000000000000000    6.6763355400000002    0.0000000000000000    -1.2749773300000000    0.0000000000000000   13.9963484900000008 Bi B O   4  12  24Direct   0.7683314900000000  0.1984240900000000  0.4287428700000000   0.2316685100000000  0.8015759099999999  0.5712571300000000   0.2316685100000000  0.6984240900000001  0.0712571300000000   0.7683314900000000  0.3015759100000000  0.9287428700000000   0.8309652900000000  0.8117518600000000  0.2541379000000000   0.1690347100000000  0.1882481400000000  0.7458621000000000   0.8733327399999999  0.0795621200000000  0.1394372700000000   0.8309652900000000  0.6882481400000000  0.7541379000000000   0.6594206400000000  0.7602392900000000  0.9143714100000000   0.1690347100000000  0.3117518600000000  0.2458621000000000   0.1266672600000000  0.9204378800000000  0.8605627300000001   0.1266672600000000  0.5795621200000001  0.3605627300000000   0.8733327399999999  0.4204378800000000  0.6394372699999999   0.3405793600000000  0.2397607100000000  0.0856285900000000   0.3405793600000000  0.2602392900000000  0.5856285900000000   0.6594206400000000  0.7397607100000000  0.4143714100000000   0.3428105200000000  0.8130674400000000  0.9281353600000000   0.1566637100000000  0.4400419200000000  0.5937054500000001   0.7610824899999999  0.6217324000000000  0.6607106700000001   0.8433362900000000  0.5599580800000000  0.4062945500000000   0.3382085100000000  0.1345881900000000  0.6727712400000000   0.6571894800000000  0.1869325600000000  0.0718646400000000   0.0703671100000000  0.8171917000000000  0.7678513000000000   0.2380687600000000  0.3679234100000000  0.0025962000000000   0.1566637100000000  0.0599580800000000  0.0937054500000000   0.6617914899999999  0.6345881900000000  0.8272287600000000   0.6571894800000000  0.3130674400000000  0.5718646400000000   0.2389175100000000  0.1217324000000000  0.8392893299999999   0.6617914899999999  0.8654118100000000  0.3272287600000000   0.3382085100000000  0.3654118100000000  0.1727712400000000   0.9296328900000000  0.3171917000000000  0.7321487000000000   0.7619312400000000  0.8679234100000000  0.4974038000000000   0.7619312400000000  0.6320765900000000  0.9974038000000000   0.2380687600000000  0.1320765900000000  0.5025961999999999   0.7610824899999999  0.8782676000000000  0.1607106700000000   0.8433362900000000  0.9400419200000000  0.9062945500000000   0.0703671100000000  0.6828083000000000  0.2678513000000000   0.9296328900000000  0.1828083000000000  0.2321487000000000   0.3428105200000000  0.6869325600000000  0.4281353600000000   0.2389175100000000  0.3782676000000000  0.3392893300000000vasp-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     3     1 0.000 0.000 0.000