# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be4fcd18-ed66-4509-aa66-e14d0c756d50/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 La6B(NO2)3 / Cmcm (63) / materials id 560824](https://mdr.nims.go.jp/datasets/c93ac8e2-4b57-4f2d-9ba9-3d42da28cc63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</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>  48</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 La B N O   1.0     3.6341644400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   24.8039926299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8645221999999997 La B N O  24   4  12  24Direct   0.0000000000000000  0.4515647000000000  0.2500000000000000   0.0000000000000000  0.3127562100000000  0.0686854600000000   0.0000000000000000  0.3127562100000000  0.4313145400000000   0.0000000000000000  0.0675469100000000  0.4337707100000000   0.0000000000000000  0.3010367700000000  0.7500000000000000   0.5000000000000000  0.1872437900000000  0.9313145400000000   0.5000000000000000  0.4324530900000000  0.5662292900000000   0.5000000000000000  0.1989632300000000  0.2500000000000000   0.5000000000000000  0.0484353000000000  0.7500000000000000   0.0000000000000000  0.0675469100000000  0.0662292900000000   0.5000000000000000  0.4324530900000000  0.9337707100000000   0.5000000000000000  0.1872437900000000  0.5686854600000000   0.5000000000000000  0.9515647000000000  0.2500000000000000   0.5000000000000000  0.8127562100000000  0.0686854600000000   0.5000000000000000  0.8127562100000000  0.4313145400000000   0.5000000000000000  0.5675469100000000  0.4337707100000000   0.5000000000000000  0.8010367700000001  0.7500000000000000   0.0000000000000000  0.6872437900000000  0.9313145400000000   0.0000000000000000  0.9324530900000000  0.5662292900000000   0.0000000000000000  0.6989632299999999  0.2500000000000000   0.0000000000000000  0.5484353000000000  0.7500000000000000   0.5000000000000000  0.5675469100000000  0.0662292900000000   0.0000000000000000  0.9324530900000000  0.9337707100000000   0.0000000000000000  0.6872437900000000  0.5686854600000000   0.0000000000000000  0.1408623600000000  0.7500000000000000   0.5000000000000000  0.3591376400000000  0.2500000000000000   0.5000000000000000  0.6408623600000001  0.7500000000000000   0.0000000000000000  0.8591376400000000  0.2500000000000000   0.0000000000000000  0.2001336900000000  0.7500000000000000   0.0000000000000000  0.1109957800000000  0.8671474500000000   0.5000000000000000  0.3890042200000000  0.1328525500000000   0.5000000000000000  0.2998663100000000  0.2500000000000000   0.5000000000000000  0.3890042200000000  0.3671474500000000   0.0000000000000000  0.1109957800000000  0.6328525500000000   0.5000000000000000  0.7001336899999999  0.7500000000000000   0.5000000000000000  0.6109957800000000  0.8671474500000000   0.0000000000000000  0.8890042200000000  0.1328525500000000   0.0000000000000000  0.7998663100000000  0.2500000000000000   0.0000000000000000  0.8890042200000000  0.3671474500000000   0.5000000000000000  0.6109957800000000  0.6328525500000000   0.5000000000000000  0.1234183300000000  0.3934644400000000   0.0000000000000000  0.2171322200000000  0.4085862200000000   0.0000000000000000  0.0119727100000000  0.2500000000000000   0.0000000000000000  0.2171322200000000  0.0914137800000000   0.5000000000000000  0.2828677800000000  0.5914137800000000   0.5000000000000000  0.2828677800000000  0.9085862200000000   0.5000000000000000  0.1234183300000000  0.1065355600000000   0.0000000000000000  0.3765816700000000  0.8934644400000000   0.5000000000000000  0.4880272900000000  0.7500000000000000   0.0000000000000000  0.3765816700000000  0.6065355600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6234183300000000  0.3934644400000000   0.5000000000000000  0.7171322200000000  0.4085862200000000   0.5000000000000000  0.5119727100000000  0.2500000000000000   0.5000000000000000  0.7171322200000000  0.0914137800000000   0.0000000000000000  0.7828677800000000  0.5914137800000000   0.0000000000000000  0.7828677800000000  0.9085862200000000   0.0000000000000000  0.6234183300000000  0.1065355600000000   0.5000000000000000  0.8765816700000000  0.8934644400000000   0.0000000000000000  0.9880272900000000  0.7500000000000000   0.5000000000000000  0.8765816700000000  0.6065355600000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  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     5     1     2 0.000 0.000 0.000