# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/574ce3fb-5591-4312-a296-d78d7b3bd7b5/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 PrAl3(BO3)4 / C2/c (15) / materials id 556804](https://mdr.nims.go.jp/datasets/f7869e00-50e4-4ff3-b664-42fe4468e1c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</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 Pr Al B O   1.0     7.2676411999999999    0.0000000000000000    0.0326221000000000     0.0000000000000000    9.3953713499999996    0.0000000000000000    -2.5896857700000000    0.0000000000000000   10.8267201699999998 Pr Al B O   4  12  16  48Direct   0.5000000000000000  0.4616351500000000  0.7500000000000000   0.5000000000000000  0.5383648500000000  0.2500000000000000   0.0000000000000000  0.9616351500000000  0.7500000000000000   0.0000000000000000  0.0383648500000000  0.2500000000000000   0.5557096699999999  0.2495088400000000  0.0287372400000000   0.5000000000000000  0.9105386000000000  0.7500000000000000   0.4442903300000000  0.7504911599999999  0.9712627600000000   0.5000000000000000  0.0894614000000000  0.2500000000000000   0.4442903300000000  0.2495088400000000  0.4712627600000000   0.5557096699999999  0.7504911599999999  0.5287372400000000   0.0557096700000000  0.7495088400000001  0.0287372400000000   0.0000000000000000  0.4105386000000000  0.7500000000000000   0.9442903300000000  0.2504911600000000  0.9712627600000000   0.0000000000000000  0.5894614000000000  0.2500000000000000   0.9442903300000000  0.7495088400000001  0.4712627600000000   0.0557096700000000  0.2504911600000000  0.5287372400000000   0.6931688899999999  0.1846527300000000  0.7221458599999999   0.2518168300000000  0.0288386500000000  0.0056778900000000   0.3068311100000000  0.1846527300000000  0.7778541400000000   0.7481831700000000  0.9711613500000000  0.9943221100000000   0.6931688899999999  0.8153472700000000  0.2221458600000000   0.2518168300000000  0.9711613500000000  0.5056778900000001   0.3068311100000000  0.8153472700000000  0.2778541400000000   0.7481831700000000  0.0288386500000000  0.4943221100000000   0.1931688900000000  0.6846527300000000  0.7221458599999999   0.7518168300000000  0.5288386500000000  0.0056778900000000   0.8068311100000000  0.6846527300000000  0.7778541400000000   0.2481831700000000  0.4711613500000000  0.9943221100000000   0.1931688900000000  0.3153472700000000  0.2221458600000000   0.7518168300000000  0.4711613500000000  0.5056778900000001   0.8068311100000000  0.3153472700000000  0.2778541400000000   0.2481831700000000  0.5288386500000000  0.4943221100000000   0.6874806600000001  0.9583248100000000  0.2433412200000000   0.4045268900000000  0.5990869599999999  0.5614139300000001   0.5613577500000000  0.7439560800000000  0.1365800400000000   0.3400075300000000  0.7631836300000000  0.7948327700000000   0.4055786900000000  0.1019277800000000  0.0744841200000000   0.5954731100000000  0.4009130400000000  0.4385860700000000   0.3125193400000000  0.9583248100000000  0.2566587800000000   0.5613577500000000  0.2560439200000000  0.6365800400000000   0.5954731100000000  0.5990869599999999  0.9385860700000001   0.3400075300000000  0.2368163700000000  0.2948327700000000   0.5944213100000000  0.8980722200000000  0.9255158800000000   0.3125193400000000  0.0416751900000000  0.7566587800000000   0.4386422500000000  0.2560439200000000  0.8634199600000000   0.2488110200000000  0.8805845100000000  0.9958676900000000   0.6599924699999999  0.7631836300000000  0.7051672300000000   0.5944213100000000  0.1019277800000000  0.4255158800000000   0.7511889800000000  0.8805845100000000  0.5041323099999999   0.6874806600000001  0.0416751900000000  0.7433412200000000   0.7511889800000000  0.1194154900000000  0.0041323100000000   0.4055786900000000  0.8980722200000000  0.5744841199999999   0.6599924699999999  0.2368163700000000  0.2051672300000000   0.4045268900000000  0.4009130400000000  0.0614139300000000   0.4386422500000000  0.7439560800000000  0.3634199600000000   0.2488110200000000  0.1194154900000000  0.4958676900000000   0.1874806600000000  0.4583248100000000  0.2433412200000000   0.9045268900000000  0.0990869600000000  0.5614139300000001   0.0613577500000000  0.2439560800000000  0.1365800400000000   0.8400075300000001  0.2631836300000000  0.7948327700000000   0.9055786900000000  0.6019277800000000  0.0744841200000000   0.0954731100000000  0.9009130400000001  0.4385860700000000   0.8125193400000000  0.4583248100000000  0.2566587800000000   0.0613577500000000  0.7560439200000000  0.6365800400000000   0.0954731100000000  0.0990869600000000  0.9385860700000001   0.8400075300000001  0.7368163700000000  0.2948327700000000   0.0944213100000000  0.3980722200000000  0.9255158800000000   0.8125193400000000  0.5416751900000000  0.7566587800000000   0.9386422500000000  0.7560439200000000  0.8634199600000000   0.7488110200000000  0.3805845100000000  0.9958676900000000   0.1599924700000000  0.2631836300000000  0.7051672300000000   0.0944213100000000  0.6019277800000000  0.4255158800000000   0.2511889800000000  0.3805845100000000  0.5041323099999999   0.1874806600000000  0.5416751900000000  0.7433412200000000   0.2511889800000000  0.6194154900000000  0.0041323100000000   0.9055786900000000  0.3980722200000000  0.5744841199999999   0.1599924700000000  0.7368163700000000  0.2051672300000000   0.9045268900000000  0.9009130400000001  0.0614139300000000   0.9386422500000000  0.2439560800000000  0.3634199600000000   0.7488110200000000  0.6194154900000000  0.4958676900000000vasp-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     2 0.000 0.000 0.000