# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1ec48cd-7b5c-437d-ae45-8f3b9f40f86e/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 BaSr2(PN2)6 / Pa-3 (205) / materials id 567486](https://mdr.nims.go.jp/datasets/a802cccb-67a1-4ea4-b97c-32c8c9dd7124)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Ba Sr P N   1.0    10.0606437000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0606437000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0606437000000000 Ba Sr P N   4   8  24  48Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1282932900000000  0.8717067100000000  0.3717067100000000   0.3717067100000000  0.1282932900000000  0.8717067100000000   0.3717067100000000  0.3717067100000000  0.3717067100000000   0.1282932900000000  0.6282932900000000  0.8717067100000000   0.6282932900000000  0.6282932900000000  0.6282932900000000   0.8717067100000000  0.3717067100000000  0.1282932900000000   0.8717067100000000  0.1282932900000000  0.6282932900000000   0.6282932900000000  0.8717067100000000  0.1282932900000000   0.8412845900000000  0.3859707000000000  0.8118924500000000   0.8118924500000000  0.6587154100000000  0.8859707000000000   0.1587154100000000  0.8859707000000000  0.6881075500000000   0.8859707000000000  0.8118924500000000  0.6587154100000000   0.3412845900000000  0.3859707000000000  0.6881075500000000   0.1881075500000000  0.1587154100000000  0.6140293000000000   0.8118924500000000  0.8412845900000000  0.3859707000000000   0.3859707000000000  0.8118924500000000  0.8412845900000000   0.1140293000000000  0.1881075500000000  0.3412845900000000   0.6140293000000000  0.1881075500000000  0.1587154100000000   0.6140293000000000  0.3118924500000000  0.6587154100000000   0.3859707000000000  0.6881075500000000  0.3412845900000000   0.6881075500000000  0.3412845900000000  0.3859707000000000   0.1881075500000000  0.3412845900000000  0.1140293000000000   0.3412845900000000  0.1140293000000000  0.1881075500000000   0.6587154100000000  0.6140293000000000  0.3118924500000000   0.1140293000000000  0.3118924500000000  0.8412845900000000   0.1587154100000000  0.6140293000000000  0.1881075500000000   0.8412845900000000  0.1140293000000000  0.3118924500000000   0.6587154100000000  0.8859707000000000  0.8118924500000000   0.3118924500000000  0.6587154100000000  0.6140293000000000   0.6881075500000000  0.1587154100000000  0.8859707000000000   0.3118924500000000  0.8412845900000000  0.1140293000000000   0.8859707000000000  0.6881075500000000  0.1587154100000000   0.8297475599999999  0.2390448900000000  0.8837099900000001   0.1162900100000000  0.3297475600000000  0.2609551100000000   0.6702524400000001  0.7609551100000000  0.3837099900000000   0.0000461800000000  0.9113282500000000  0.7182557400000000   0.7182557400000000  0.0000461800000000  0.9113282500000000   0.2609551100000000  0.3837099900000000  0.8297475599999999   0.4113282500000000  0.7817442600000000  0.9999538200000000   0.9999538200000000  0.0886717500000000  0.2817442600000000   0.5886717500000000  0.2182557400000000  0.0000461800000000   0.6162900099999999  0.3297475600000000  0.2390448900000000   0.1702524400000000  0.7390448900000000  0.6162900099999999   0.0886717500000000  0.2817442600000000  0.9999538200000000   0.7390448900000000  0.6162900099999999  0.1702524400000000   0.2609551100000000  0.1162900100000000  0.3297475600000000   0.9113282500000000  0.7817442600000000  0.5000461800000000   0.3297475600000000  0.2390448900000000  0.6162900099999999   0.8297475599999999  0.2609551100000000  0.3837099900000000   0.0000461800000000  0.5886717500000000  0.2182557400000000   0.7609551100000000  0.3837099900000000  0.6702524400000001   0.7390448900000000  0.8837099900000001  0.6702524400000001   0.9999538200000000  0.4113282500000000  0.7817442600000000   0.2817442600000000  0.9999538200000000  0.0886717500000000   0.1702524400000000  0.7609551100000000  0.1162900100000000   0.4999538200000000  0.0886717500000000  0.2182557400000000   0.2390448900000000  0.6162900099999999  0.3297475600000000   0.7182557400000000  0.4999538200000000  0.4113282500000000   0.5886717500000000  0.2817442600000000  0.5000461800000000   0.2817442600000000  0.5000461800000000  0.5886717500000000   0.9113282500000000  0.7182557400000000  0.0000461800000000   0.8837099900000001  0.6702524400000001  0.7390448900000000   0.7609551100000000  0.1162900100000000  0.1702524400000000   0.2182557400000000  0.4999538200000000  0.0886717500000000   0.2182557400000000  0.0000461800000000  0.5886717500000000   0.6702524400000001  0.7390448900000000  0.8837099900000001   0.7817442600000000  0.9999538200000000  0.4113282500000000   0.5000461800000000  0.5886717500000000  0.2817442600000000   0.6162900099999999  0.1702524400000000  0.7390448900000000   0.3297475600000000  0.2609551100000000  0.1162900100000000   0.7817442600000000  0.5000461800000000  0.9113282500000000   0.4999538200000000  0.4113282500000000  0.7182557400000000   0.3837099900000000  0.8297475599999999  0.2609551100000000   0.8837099900000001  0.8297475599999999  0.2390448900000000   0.0886717500000000  0.2182557400000000  0.4999538200000000   0.1162900100000000  0.1702524400000000  0.7609551100000000   0.3837099900000000  0.6702524400000001  0.7609551100000000   0.2390448900000000  0.8837099900000001  0.8297475599999999   0.5000461800000000  0.9113282500000000  0.7817442600000000   0.4113282500000000  0.7182557400000000  0.4999538200000000vasp-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     2     2 0.000 0.000 0.000