# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ac5d97e-e413-454b-a7ba-ab83ee04bca4/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 Bi2(SeO3)3 / P2_1/c (14) / materials id 29833](https://mdr.nims.go.jp/datasets/6328318a-ae19-4013-a70c-86d8dd9ebd2d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 O Se Bi   1.0    13.4868391299999999    0.0000000000000000    0.0415915500000000     0.0000000000000000    4.6242406500000000    0.0000000000000000    -6.9838908300000000    0.0000000000000000   13.4501010200000000 O Se Bi  36  12   8Direct   0.1768121800000000  0.7673634200000000  0.9878189300000000   0.8231878200000000  0.2673634200000000  0.5121810700000000   0.8231878200000000  0.2326365800000000  0.0121810700000000   0.1768121800000000  0.7326365800000000  0.4878189300000000   0.2015973200000000  0.5236293599999999  0.7042129200000000   0.7984026800000000  0.0236293600000000  0.7957870800000000   0.7984026800000000  0.4763706400000000  0.2957870800000000   0.2015973200000000  0.9763706400000000  0.2042129200000000   0.0105949300000000  0.5317206600000000  0.6998499499999999   0.9894050700000000  0.0317206600000000  0.8001500500000001   0.9894050700000000  0.4682793400000000  0.3001500500000000   0.0105949300000000  0.9682793400000000  0.1998499500000000   0.4393857800000000  0.5390129000000000  0.5597252699999999   0.5606142199999999  0.0390129000000000  0.9402747300000001   0.5606142199999999  0.4609871000000000  0.4402747300000000   0.4393857800000000  0.9609871000000000  0.0597252700000000   0.3460092300000000  0.5834582500000001  0.3159292500000000   0.6539907700000001  0.0834582500000000  0.1840707500000000   0.6539907700000001  0.4165417500000000  0.6840707500000001   0.3460092300000000  0.9165417500000000  0.8159292499999999   0.9207773100000000  0.9585829800000000  0.3515631500000000   0.0792226900000000  0.4585829800000000  0.1484368500000000   0.0792226900000000  0.0414170200000000  0.6484368500000000   0.9207773100000000  0.5414170200000000  0.8515631500000000   0.5398072900000002  0.8419259400000000  0.7141031200000000   0.4601927100000000  0.3419259400000000  0.7858968800000000   0.4601927100000000  0.1580740600000000  0.2858968800000000   0.5398072900000002  0.6580740600000000  0.2141031200000000   0.7079310700000000  0.8256775800000000  0.4091030600000000   0.2920689300000000  0.3256775800000000  0.0908969400000000   0.2920689300000000  0.1743224200000000  0.5908969399999999   0.7079310700000000  0.6743224200000000  0.9091030600000000   0.7894024500000000  0.8463113900000000  0.6102322000000000   0.2105975500000000  0.3463113900000000  0.8897678000000000   0.2105975500000000  0.1536886100000000  0.3897678000000000   0.7894024500000000  0.6536886100000000  0.1102322000000000   0.5676832199999999  0.7002565500000000  0.6195077400000000   0.4323167800000000  0.2002565500000000  0.8804922600000000   0.4323167800000000  0.2997434500000000  0.3804922600000000   0.5676832199999999  0.7997434500000000  0.1195077400000000   0.8286369500000000  0.6084040300000000  0.0175168800000000   0.1713630500000000  0.1084040300000000  0.4824831200000000   0.1713630500000000  0.3915959700000000  0.9824831200000000   0.8286369500000000  0.8915959700000000  0.5175168800000001   0.9330024800000000  0.5953863200000000  0.3744563400000000   0.0669975200000000  0.0953863200000000  0.1255436600000000   0.0669975200000000  0.4046136800000000  0.6255436599999999   0.9330024800000000  0.9046136800000000  0.8744563400000001   0.3487139200000000  0.6396253400000000  0.6575269100000001   0.6512860800000000  0.1396253400000000  0.8424730900000000   0.6512860800000000  0.3603746600000000  0.3424730900000000   0.3487139200000000  0.8603746600000000  0.1575269100000000   0.1659897400000000  0.6495397700000001  0.3079052400000000   0.8340102600000000  0.1495397700000000  0.1920947600000000   0.8340102600000000  0.3504602300000000  0.6920947600000000   0.1659897400000000  0.8504602300000000  0.8079052400000000vasp-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     4     1 0.000 0.000 0.000