# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31660ce2-f094-44f3-9021-50bda85807cf/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 Bi4B2O9 / P2_1/c (14) / materials id 23356](https://mdr.nims.go.jp/datasets/b93025a8-726e-442f-8b55-38dcfe350da8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 B O Bi   1.0    11.1408274100000000    0.0000000000000000   -0.0180875200000000     0.0000000000000000    6.5160026499999999    0.0000000000000000    -0.0773122800000000    0.0000000000000000   11.0657370400000001 B O Bi   8  36  16Direct   0.2227162200000000  0.2481955400000000  0.7540747900000000   0.7772837800000000  0.7481955400000000  0.7459252100000000   0.7772837800000000  0.7518044600000000  0.2459252100000000   0.2227162200000000  0.2518044600000000  0.2540747900000000   0.7486593500000001  0.2680195600000000  0.7659114499999999   0.2513406500000000  0.7680195599999999  0.7340885500000001   0.2513406500000000  0.7319804400000001  0.2340885500000000   0.7486593500000001  0.2319804400000000  0.2659114500000000   0.7088038400000001  0.1875883000000000  0.6575268200000000   0.2911961600000000  0.6875883000000000  0.8424731800000000   0.2911961600000000  0.8124117000000000  0.3424731800000000   0.7088038400000001  0.3124117000000000  0.1575268200000000   0.3364339100000000  0.1747792200000000  0.7786544100000000   0.6635660900000000  0.6747792200000000  0.7213455900000000   0.1439142000000000  0.2714397200000000  0.8506066600000000   0.6635660900000000  0.8252207800000000  0.2213455900000000   0.4971365800000000  0.0929455200000000  0.1123157800000000   0.5028634199999999  0.5929455200000000  0.3876842200000000   0.5028634199999999  0.9070544800000000  0.8876842200000000   0.4971365800000000  0.4070544800000000  0.6123157800000000   0.3854272400000000  0.1062999100000000  0.4933056000000000   0.6145727599999999  0.6062999099999999  0.0066944000000000   0.6145727599999999  0.8937000900000001  0.5066944000000000   0.3854272400000000  0.3937000900000000  0.9933056000000000   0.8636179700000000  0.1594848200000000  0.2838050200000000   0.1363820300000000  0.6594848200000001  0.2161949800000000   0.1363820300000000  0.8405151800000000  0.7161949800000000   0.8636179700000000  0.3405151800000000  0.7838050200000000   0.9202527900000000  0.1591883700000000  0.0144985200000000   0.0797472100000000  0.6591883700000001  0.4855014800000000   0.0797472100000000  0.8408116300000000  0.9855014800000000   0.9202527900000000  0.3408116300000000  0.5144985200000001   0.1861825500000000  0.2051460400000000  0.1374260800000000   0.8138174499999999  0.7051460400000000  0.3625739200000000   0.8138174499999999  0.7948539600000000  0.8625739200000000   0.1861825500000000  0.2948539600000000  0.6374260800000000   0.6728453599999999  0.2245191700000000  0.3660283500000000   0.3271546400000000  0.7245191700000000  0.1339716500000000   0.3271546400000000  0.7754808300000000  0.6339716500000000   0.6728453599999999  0.2754808300000000  0.8660283500000000   0.1439142000000000  0.2285602800000000  0.3506066600000000   0.8560858000000000  0.7285602799999999  0.1493933400000000   0.8560858000000000  0.7714397200000001  0.6493933400000000   0.3364339100000000  0.3252207800000000  0.2786544100000000   0.3438358800000000  0.0530925400000000  0.9803402400000000   0.6561641200000000  0.5530925400000000  0.5196597600000000   0.6561641200000000  0.9469074600000000  0.0196597600000000   0.3438358800000000  0.4469074600000000  0.4803402400000000   0.5013099400000001  0.0692515800000000  0.6604530200000001   0.4986900600000000  0.5692515800000000  0.8395469799999999   0.4986900600000000  0.9307484200000000  0.3395469800000000   0.5013099400000001  0.4307484200000000  0.1604530200000000   0.8045751200000000  0.4591379600000000  0.9920795600000000   0.1954248800000000  0.9591379600000000  0.5079204399999999   0.1954248800000000  0.5408620399999999  0.0079204400000000   0.8045751200000000  0.0408620400000000  0.4920795600000000   0.9892430100000000  0.0192366200000000  0.8461057400000001   0.0107569900000000  0.5192366200000000  0.6538942599999999   0.0107569900000000  0.9807633800000000  0.1538942600000000   0.9892430100000000  0.4807633800000000  0.3461057400000000vasp-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     2     3     2 0.000 0.000 0.000