# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa2b747d-6468-4190-b243-3b53f55021ec/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 557351](https://mdr.nims.go.jp/datasets/213ba0c0-516d-4019-aa8e-3e109bc44615)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 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     4.2553464700000001    0.0000000000000000   -0.0049434700000000     0.0000000000000000   11.7174221999999997    0.0000000000000000    -0.1411408900000000    0.0000000000000000    7.2363213799999997 Bi B O   4  12  24Direct   0.8295522800000000  0.3850633000000000  0.6283424300000000   0.1704477200000000  0.8850633000000000  0.8716575700000000   0.8295522800000000  0.1149367000000000  0.1283424300000000   0.1704477200000000  0.6149367000000000  0.3716575700000000   0.1958866400000000  0.9067914500000001  0.3696979200000000   0.6794384099999999  0.8373825300000000  0.2074607100000000   0.6891999300000000  0.8756446700000000  0.5684722200000000   0.6794384099999999  0.6626174700000000  0.7074607100000000   0.1958866400000000  0.5932085499999999  0.8696979200000000   0.3108000700000000  0.3756446700000000  0.9315277800000000   0.3205615900000000  0.3373825300000000  0.2925392900000000   0.3108000700000000  0.1243553300000000  0.4315277800000000   0.8041133600000000  0.0932085500000000  0.6303020800000000   0.8041133600000000  0.4067914500000000  0.1303020800000000   0.6891999300000000  0.6243553300000000  0.0684722200000000   0.3205615900000000  0.1626174700000000  0.7925392900000000   0.6603376500000000  0.1611815900000000  0.7727248600000001   0.6467890199999999  0.1161769300000000  0.4557238500000000   0.7640802700000000  0.5811833100000000  0.5597991800000000   0.7640802700000000  0.9188166900000000  0.0597991800000000   0.2108218500000000  0.2209330000000000  0.3196699400000000   0.3532109800000000  0.6161769300000000  0.0442761500000000   0.6467890199999999  0.3838230700000000  0.9557238500000000   0.6603376500000000  0.3388184100000000  0.2727248600000000   0.2359197300000000  0.4188166900000000  0.4402008200000000   0.8059870400000000  0.5282647700000001  0.1813806600000000   0.3396623500000000  0.8388184100000000  0.2272751400000000   0.8488344000000000  0.6260607899999999  0.8844373500000000   0.3532109800000000  0.8838230700000000  0.5442761500000000   0.1940129600000000  0.4717352300000000  0.8186193400000000   0.1940129600000000  0.0282647700000000  0.3186193400000000   0.2359197300000000  0.0811833100000000  0.9402008200000000   0.7891781500000000  0.7209330000000000  0.1803300600000000   0.1511656000000000  0.1260607900000000  0.6155626500000000   0.8059870400000000  0.9717352299999999  0.6813806600000001   0.2108218500000000  0.2790670000000000  0.8196699400000000   0.3396623500000000  0.6611815900000000  0.7272751399999999   0.7891781500000000  0.7790670000000000  0.6803300600000000   0.8488344000000000  0.8739392100000000  0.3844373500000000   0.1511656000000000  0.3739392100000000  0.1155626500000000vasp-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     5     2     3 0.000 0.000 0.000