# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9a9c51c-f9c9-414e-9796-d05890e2f11d/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 Sr2LiCBr3N2 / Fd-3m (227) / materials id 569782](https://mdr.nims.go.jp/datasets/9d86faf3-3ac7-43fd-bd87-354b06c37d97)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</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 = 648.744200     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 Li C Br N   1.0    14.4919686700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.4919686700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4919686700000003 Sr Li C Br N  32  16  16  48  32Direct   0.8469667200000000  0.6530332800000000  0.6530332800000000   0.9030332800000000  0.5969667200000000  0.0969667200000000   0.5969667200000000  0.5969667200000000  0.4030332800000000   0.8469667200000000  0.3469667200000000  0.3469667200000000   0.9030332800000000  0.9030332800000000  0.4030332800000000   0.0969667200000000  0.4030332800000000  0.0969667200000000   0.1530332800000000  0.6530332800000000  0.3469667200000000   0.6530332800000000  0.8469667200000000  0.6530332800000000   0.8469667200000000  0.1530332800000000  0.1530332800000000   0.9030332800000000  0.0969667200000000  0.5969667200000000   0.5969667200000000  0.0969667200000000  0.9030332800000000   0.8469667200000000  0.8469667200000000  0.8469667200000000   0.9030332800000000  0.4030332800000000  0.9030332800000000   0.0969667200000000  0.9030332800000000  0.5969667200000000   0.1530332800000000  0.1530332800000000  0.8469667200000000   0.6530332800000000  0.3469667200000000  0.1530332800000000   0.3469667200000000  0.6530332800000000  0.1530332800000000   0.4030332800000000  0.5969667200000000  0.5969667200000000   0.0969667200000000  0.5969667200000000  0.9030332800000000   0.3469667200000000  0.3469667200000000  0.8469667200000000   0.4030332800000000  0.9030332800000000  0.9030332800000000   0.5969667200000000  0.4030332800000000  0.5969667200000000   0.6530332800000000  0.6530332800000000  0.8469667200000000   0.1530332800000000  0.8469667200000000  0.1530332800000000   0.3469667200000000  0.1530332800000000  0.6530332800000000   0.4030332800000000  0.0969667200000000  0.0969667200000000   0.0969667200000000  0.0969667200000000  0.4030332800000000   0.3469667200000000  0.8469667200000000  0.3469667200000000   0.4030332800000000  0.4030332800000000  0.4030332800000000   0.5969667200000000  0.9030332800000000  0.0969667200000000   0.6530332800000000  0.1530332800000000  0.3469667200000000   0.1530332800000000  0.3469667200000000  0.6530332800000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.0000000000000000  0.6961590200000001  0.5000000000000000   0.2500000000000000  0.4461590200000000  0.2500000000000000   0.5000000000000000  0.8038409800000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.4461590200000000   0.8038409800000000  0.5000000000000000  0.5000000000000000   0.6961590200000001  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5538409799999999  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.0538409800000000   0.0538409800000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.3038409800000000   0.9461590200000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.6961590200000001   0.0000000000000000  0.1961590200000000  0.0000000000000000   0.2500000000000000  0.9461590200000000  0.7500000000000000   0.5000000000000000  0.3038409800000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.9461590200000000   0.8038409800000000  0.0000000000000000  0.0000000000000000   0.6961590200000001  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0538409800000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5538409799999999   0.0538409800000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.8038409800000000   0.9461590200000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.1961590200000000   0.5000000000000000  0.6961590200000001  0.0000000000000000   0.7500000000000000  0.4461590200000000  0.7500000000000000   0.0000000000000000  0.8038409800000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.9461590200000000   0.3038409800000000  0.5000000000000000  0.0000000000000000   0.1961590200000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.5538409799999999  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5538409799999999   0.5538409799999999  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.8038409800000000   0.4461590200000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.1961590200000000   0.5000000000000000  0.1961590200000000  0.5000000000000000   0.7500000000000000  0.9461590200000000  0.2500000000000000   0.0000000000000000  0.3038409800000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.4461590200000000   0.3038409800000000  0.0000000000000000  0.5000000000000000   0.1961590200000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.0538409800000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.0538409800000000   0.5538409799999999  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.3038409800000000   0.4461590200000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.6961590200000001   0.6740539900000000  0.8259460100000000  0.8259460100000000   0.0759460100000000  0.5759460100000000  0.0759460100000000   0.9240539900000000  0.5759460100000000  0.9240539900000000   0.8259460100000000  0.8259460100000000  0.6740539900000000   0.8259460100000000  0.6740539900000000  0.8259460100000000   0.0759460100000000  0.4240539900000000  0.9240539900000000   0.6740539900000000  0.6740539900000000  0.6740539900000000   0.9240539900000000  0.4240539900000000  0.0759460100000000   0.6740539900000000  0.3259460100000000  0.3259460100000000   0.0759460100000000  0.0759460100000000  0.5759460100000000   0.9240539900000000  0.0759460100000000  0.4240539900000000   0.8259460100000000  0.3259460100000000  0.1740539900000000   0.8259460100000000  0.1740539900000000  0.3259460100000000   0.0759460100000000  0.9240539900000000  0.4240539900000000   0.6740539900000000  0.1740539900000000  0.1740539900000000   0.9240539900000000  0.9240539900000000  0.5759460100000000   0.1740539900000000  0.8259460100000000  0.3259460100000000   0.5759460100000000  0.5759460100000000  0.5759460100000000   0.4240539900000000  0.5759460100000000  0.4240539900000000   0.3259460100000000  0.8259460100000000  0.1740539900000000   0.3259460100000000  0.6740539900000000  0.3259460100000000   0.5759460100000000  0.4240539900000000  0.4240539900000000   0.1740539900000000  0.6740539900000000  0.1740539900000000   0.4240539900000000  0.4240539900000000  0.5759460100000000   0.1740539900000000  0.3259460100000000  0.8259460100000000   0.5759460100000000  0.0759460100000000  0.0759460100000000   0.4240539900000000  0.0759460100000000  0.9240539900000000   0.3259460100000000  0.3259460100000000  0.6740539900000000   0.3259460100000000  0.1740539900000000  0.8259460100000000   0.5759460100000000  0.9240539900000000  0.9240539900000000   0.1740539900000000  0.1740539900000000  0.6740539900000000   0.4240539900000000  0.9240539900000000  0.0759460100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     1 0.000 0.000 0.000