# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa92338d-886f-44f2-990d-9a7ba3e327a4/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 SrBNO / P2_1/c (14) / materials id 554759](https://mdr.nims.go.jp/datasets/c82a7410-9410-4772-9aad-ebdcdcfb8c31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</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 Sr B N O   1.0     6.5683529600000004    0.0000000000000000    0.0414558200000000     0.0000000000000000    7.8360124400000002    0.0000000000000000    -6.1441107400000003    0.0000000000000000   11.7108747599999994 Sr B N O  12  12  12  12Direct   0.0382216900000000  0.1351687400000000  0.3929354300000000   0.5642495599999999  0.3758558400000000  0.1751066200000000   0.5642495599999999  0.1241441600000000  0.6751066200000000   0.4357504400000000  0.8758558400000001  0.3248933800000000   0.4357504400000000  0.6241441599999999  0.8248933800000000   0.9617783100000000  0.6351687400000000  0.1070645700000000   0.0297048800000000  0.6092766100000000  0.3865354700000000   0.9617783100000000  0.8648312600000000  0.6070645700000000   0.9702951200000000  0.3907233900000000  0.6134645300000000   0.0382216900000000  0.3648312600000000  0.8929354300000000   0.0297048800000000  0.8907233900000000  0.8865354700000000   0.9702951200000000  0.1092766100000000  0.1134645300000000   0.6019653000000000  0.2797467500000000  0.8936905600000000   0.5981897700000001  0.5311060200000000  0.3885697400000000   0.2402659200000000  0.1273041900000000  0.7920099100000000   0.6019653000000000  0.2202532500000000  0.3936905600000000   0.5981897700000001  0.9688939800000000  0.8885697400000000   0.3980347000000000  0.7797467499999999  0.6063094400000000   0.4018102300000000  0.0311060200000000  0.1114302600000000   0.4018102300000000  0.4688939800000000  0.6114302600000000   0.7597340800000000  0.6273041900000000  0.7079900900000000   0.3980347000000000  0.7202532500000001  0.1063094400000000   0.2402659200000000  0.3726958100000000  0.2920099100000000   0.7597340800000000  0.8726958100000000  0.2079900900000000   0.7309195900000001  0.3755056000000000  0.3990487700000000   0.3547529800000000  0.2077539700000000  0.3222221100000000   0.7309195900000001  0.1244944000000000  0.8990487700000001   0.3503716700000000  0.9606157800000000  0.8181579500000000   0.6452470200000000  0.7077539700000000  0.1777778900000000   0.6496283300000000  0.0393842200000000  0.1818420500000000   0.2690804100000000  0.6244944000000000  0.6009512299999999   0.6496283300000000  0.4606157800000000  0.6818420500000000   0.2690804100000000  0.8755056000000000  0.1009512300000000   0.3503716700000000  0.5393842200000001  0.3181579500000000   0.6452470200000000  0.7922460300000000  0.6777778900000000   0.3547529800000000  0.2922460300000000  0.8222221100000000   0.7308536700000000  0.0821368600000000  0.4611117600000000   0.2691463300000000  0.9178631400000000  0.5388882400000000   0.2747409500000000  0.3264093100000000  0.5515667100000000   0.7252590500000000  0.8264093100000001  0.9484332900000000   0.0041656400000000  0.6286895200000000  0.7612267200000000   0.2747409500000000  0.1735906900000000  0.0515667100000000   0.2691463300000000  0.5821368600000000  0.0388882400000000   0.7252590500000000  0.6735906899999999  0.4484332900000000   0.9958343600000000  0.3713104800000000  0.2387732800000000   0.0041656400000000  0.8713104800000000  0.2612267200000000   0.9958343600000000  0.1286895200000000  0.7387732800000000   0.7308536700000000  0.4178631400000000  0.9611117600000000vasp-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     3     3     2 0.000 0.000 0.000