# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ce20157-5c0f-42e8-b0f4-df114972fb11/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 Sr2NdBiO6 / P2_1/c (14) / materials id 23093](https://mdr.nims.go.jp/datasets/ebfa857e-edd8-4a0a-9614-b0518c19681a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Sr Nd Bi   1.0     5.9463648600000001    0.0000000000000000    0.0005318200000000     0.0000000000000000    6.1260735200000003    0.0000000000000000    -5.9029836099999997    0.0000000000000000    8.5069242700000007 O Sr Nd Bi  12   4   2   2Direct   0.7670039399999999  0.8067650399999999  0.0536475000000000   0.2329960600000000  0.3067650400000000  0.4463525000000000   0.2329960600000000  0.1932349600000000  0.9463525000000000   0.7670039399999999  0.6932349600000001  0.5536475000000001   0.8714081800000000  0.2852679700000000  0.0595866300000000   0.1285918200000000  0.7852679700000000  0.4404133700000000   0.1285918200000000  0.7147320300000000  0.9404133700000000   0.8714081800000000  0.2147320300000000  0.5595866300000000   0.6570230500000001  0.4565681600000000  0.2628564400000000   0.3429769500000000  0.9565681600000000  0.2371435600000000   0.3429769500000000  0.5434318400000000  0.7371435600000000   0.6570230500000001  0.0434318400000000  0.7628564400000000   0.2360866000000000  0.9508213500000000  0.7505050799999999   0.7639134000000000  0.4508213500000000  0.7494949200000001   0.7639134000000000  0.0491786500000000  0.2494949200000000   0.2360866000000000  0.5491786500000000  0.2505050800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     4     3     2 0.000 0.000 0.000