# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5a89c60-4468-452b-856b-8425f1329ef4/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 Pr(BO2)3 / C2/c (15) / materials id 11183](https://mdr.nims.go.jp/datasets/37c66ac0-e68f-497c-9041-3cd9e0ff8ea0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 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 Pr   1.0     9.7932895099999993    0.0000000000000000    0.0671263000000000     0.0000000000000000    8.1117281499999994    0.0000000000000000    -3.8061636299999999    0.0000000000000000    5.1042928700000001 B O Pr  12  24   4Direct   0.5000000000000000  0.7798644299999999  0.7500000000000000   0.2249873200000000  0.0669959100000000  0.0839319200000000   0.7750126800000000  0.0669959100000000  0.4160680800000000   0.5000000000000000  0.2201355700000000  0.2500000000000000   0.2249873200000000  0.9330040900000000  0.5839319199999999   0.7750126800000000  0.9330040900000000  0.9160680800000001   0.0000000000000000  0.2798644300000000  0.7500000000000000   0.7249873200000000  0.5669959099999999  0.0839319200000000   0.2750126800000000  0.5669959099999999  0.4160680800000000   0.0000000000000000  0.7201355700000001  0.2500000000000000   0.7249873200000000  0.4330040900000000  0.5839319199999999   0.2750126800000000  0.4330040900000000  0.9160680800000001   0.1997666500000000  0.9118418300000000  0.9990738700000000   0.8002333500000001  0.9118418300000000  0.5009261300000001   0.3945086900000000  0.1107518600000000  0.2888429900000000   0.6054913100000000  0.1107518600000000  0.2111570100000000   0.6054913100000000  0.8892481400000000  0.7111570100000000   0.3945086900000000  0.8892481400000000  0.7888429900000000   0.6024505900000000  0.3111681200000000  0.4928466700000000   0.3975494100000000  0.3111681200000000  0.0071533300000000   0.3975494100000000  0.6888318800000000  0.5071533300000000   0.6024505900000000  0.6888318800000000  0.9928466700000000   0.1997666500000000  0.0881581700000000  0.4990738700000000   0.8002333500000001  0.0881581700000000  0.0009261300000000   0.6997666499999999  0.4118418300000000  0.9990738700000000   0.3002333500000000  0.4118418300000000  0.5009261300000001   0.8945086900000000  0.6107518599999999  0.2888429900000000   0.1054913100000000  0.6107518599999999  0.2111570100000000   0.1054913100000000  0.3892481400000000  0.7111570100000000   0.8945086900000000  0.3892481400000000  0.7888429900000000   0.1024505900000000  0.8111681200000000  0.4928466700000000   0.8975494100000000  0.8111681200000000  0.0071533300000000   0.8975494100000000  0.1888318800000000  0.5071533300000000   0.1024505900000000  0.1888318800000000  0.9928466700000000   0.6997666499999999  0.5881581700000000  0.4990738700000000   0.3002333500000000  0.5881581700000000  0.0009261300000000   0.5000000000000000  0.8029450600000000  0.2500000000000000   0.5000000000000000  0.1970549400000000  0.7500000000000000   0.0000000000000000  0.3029450600000000  0.2500000000000000   0.0000000000000000  0.6970549400000000  0.7500000000000000vasp-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     4 0.000 0.000 0.000