# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91b80d79-bdfc-4889-91b0-8db28e6583d9/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 SrNb2Bi2O9 / Cmc2_1 (36) / materials id 23614](https://mdr.nims.go.jp/datasets/82cbbc1d-83e7-4391-8a38-ca2159b77ab5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 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>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Sr Nb Bi   1.0    24.9456284900000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5665753799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5784755400000003 O Sr Nb Bi  36   4   8   8Direct   0.4334924000000000  0.9750537500000001  0.2755917400000000   0.0665076000000000  0.5249462499999999  0.7755917400000000   0.4334924000000000  0.0249462500000000  0.7755917400000000   0.0665076000000000  0.4750537500000000  0.2755917400000000   0.4129467900000000  0.4625696500000000  0.3329401600000000   0.0870532100000000  0.0374303500000000  0.8329401600000000   0.4129467900000000  0.5374303499999999  0.8329401600000000   0.0870532100000000  0.9625696500000001  0.3329401600000000   0.2519227000000000  0.4870396000000000  0.2288397700000000   0.2480773000000000  0.0129604000000000  0.7288397700000000   0.0000000000000000  0.1946565400000000  0.5580302100000001   0.0000000000000000  0.8053434600000000  0.0580302100000000   0.3423234300000000  0.8269884400000000  0.5548553400000000   0.1576765700000000  0.6730115600000000  0.0548553400000000   0.3423234300000000  0.1730115600000000  0.0548553400000000   0.1576765700000000  0.3269884400000000  0.5548553400000000   0.2480773000000000  0.9870396000000000  0.2288397700000000   0.2519227000000000  0.5129604000000000  0.7288397700000000   0.9334924000000000  0.4750537500000000  0.2755917400000000   0.5665076000000000  0.0249462500000000  0.7755917400000000   0.9334924000000000  0.5249462499999999  0.7755917400000000   0.5665076000000000  0.9750537500000001  0.2755917400000000   0.9129467900000000  0.9625696500000001  0.3329401600000000   0.5870532100000000  0.5374303499999999  0.8329401600000000   0.9129467900000000  0.0374303500000000  0.8329401600000000   0.5870532100000000  0.4625696500000000  0.3329401600000000   0.7519226999999999  0.9870396000000000  0.2288397700000000   0.7480773000000001  0.5129604000000000  0.7288397700000000   0.5000000000000000  0.6946565400000000  0.5580302100000001   0.5000000000000000  0.3053434600000000  0.0580302100000000   0.8423234300000000  0.3269884400000000  0.5548553400000000   0.6576765700000000  0.1730115600000000  0.0548553400000000   0.8423234300000000  0.6730115600000000  0.0548553400000000   0.6576765700000000  0.8269884400000000  0.5548553400000000   0.7480773000000001  0.4870396000000000  0.2288397700000000   0.7519226999999999  0.0129604000000000  0.7288397700000000   0.0000000000000000  0.2525426100000000  0.0141244500000000   0.0000000000000000  0.7474573900000000  0.5141244500000000   0.5000000000000000  0.7525426100000000  0.0141244500000000   0.5000000000000000  0.2474573900000000  0.5141244500000000   0.4159951300000000  0.2513476700000000  0.0259352500000000   0.4159951300000000  0.7486523300000000  0.5259352500000001   0.0840048700000000  0.7513476700000000  0.0259352500000000   0.0840048700000000  0.2486523300000000  0.5259352500000001   0.9159951300000000  0.7513476700000000  0.0259352500000000   0.9159951300000000  0.2486523300000000  0.5259352500000001   0.5840048700000000  0.2513476700000000  0.0259352500000000   0.5840048700000000  0.7486523300000000  0.5259352500000001   0.2999245600000000  0.7817183400000001  0.9487604100000000   0.2000754400000000  0.7182816599999999  0.4487604100000000   0.2999245600000000  0.2182816600000000  0.4487604100000000   0.2000754400000000  0.2817183400000000  0.9487604100000000   0.7999245600000000  0.2817183400000000  0.9487604100000000   0.7000754400000000  0.2182816600000000  0.4487604100000000   0.7999245600000000  0.7182816599999999  0.4487604100000000   0.7000754400000000  0.7817183400000001  0.9487604100000000vasp-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