# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45cec107-082c-4b84-8fb2-e0c277777113/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 CaTa2Bi2O9 / Cmc2_1 (36) / materials id 556697](https://mdr.nims.go.jp/datasets/ce59f10a-9716-4e66-9ace-ecf637d60a92)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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 Ca Ta Bi O   1.0    24.9619388800000017    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4208286299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4714110600000003 Ca Ta Bi O   4   8   8  36Direct   0.5000000000000000  0.7559830600000000  0.5008381900000001   0.5000000000000000  0.2440169400000000  0.0008381900000000   0.0000000000000000  0.2559830600000000  0.5008381900000001   0.0000000000000000  0.7440169400000001  0.0008381900000000   0.5817260100000000  0.7473179700000000  0.9635707800000000   0.9182739900000000  0.7526820300000000  0.4635707800000000   0.5817260100000000  0.2526820300000000  0.4635707800000000   0.9182739900000000  0.2473179700000000  0.9635707800000000   0.0817260100000000  0.2473179700000000  0.9635707800000000   0.4182739900000000  0.2526820300000000  0.4635707800000000   0.0817260100000000  0.7526820300000000  0.4635707800000000   0.4182739900000000  0.7473179700000000  0.9635707800000000   0.8011503600000001  0.7246443700000000  0.0406603200000000   0.6988496399999999  0.2246443700000000  0.0406603200000000   0.8011503600000001  0.2753556300000000  0.5406603200000000   0.6988496399999999  0.7753556300000000  0.5406603200000000   0.3011503600000000  0.2246443700000000  0.0406603200000000   0.1988496400000000  0.7246443700000000  0.0406603200000000   0.3011503600000000  0.7753556300000000  0.5406603200000000   0.1988496400000000  0.2753556300000000  0.5406603200000000   0.8448458700000000  0.3279751900000000  0.9536136200000001   0.5866056399999999  0.4436304400000000  0.1468937200000000   0.5000000000000000  0.6693156600000000  0.9282836900000000   0.5000000000000000  0.3306843400000000  0.4282836900000000   0.9133943600000000  0.9436304400000000  0.1468937200000000   0.7509378100000000  0.0088214700000000  0.7701215299999999   0.8448458700000000  0.6720248099999999  0.4536136200000000   0.9387174700000001  0.5385006700000000  0.7356290599999999   0.5612825299999999  0.0385006700000000  0.7356290599999999   0.5866056399999999  0.5563695600000000  0.6468937200000000   0.6551541300000000  0.1720248100000000  0.4536136200000000   0.5612825299999999  0.9614993300000000  0.2356290600000000   0.7490621900000001  0.4911785300000000  0.2701215300000000   0.9133943600000000  0.0563695600000000  0.6468937200000000   0.7509378100000000  0.9911785300000000  0.2701215300000000   0.9387174700000001  0.4614993300000000  0.2356290600000000   0.6551541300000000  0.8279751900000000  0.9536136200000001   0.7490621900000001  0.5088214700000000  0.7701215299999999   0.3448458700000000  0.8279751900000000  0.9536136200000001   0.0866056400000000  0.9436304400000000  0.1468937200000000   0.0000000000000000  0.1693156600000000  0.9282836900000000   0.0000000000000000  0.8306843400000000  0.4282836900000000   0.4133943600000000  0.4436304400000000  0.1468937200000000   0.2509378100000000  0.5088214700000000  0.7701215299999999   0.3448458700000000  0.1720248100000000  0.4536136200000000   0.4387174700000000  0.0385006700000000  0.7356290599999999   0.0612825300000000  0.5385006700000000  0.7356290599999999   0.0866056400000000  0.0563695600000000  0.6468937200000000   0.1551541300000000  0.6720248099999999  0.4536136200000000   0.0612825300000000  0.4614993300000000  0.2356290600000000   0.2490621900000000  0.9911785300000000  0.2701215300000000   0.4133943600000000  0.5563695600000000  0.6468937200000000   0.2509378100000000  0.4911785300000000  0.2701215300000000   0.4387174700000000  0.9614993300000000  0.2356290600000000   0.1551541300000000  0.3279751900000000  0.9536136200000001   0.2490621900000000  0.0088214700000000  0.7701215299999999vasp-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     1     4     4 0.000 0.000 0.000