# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31ef7bc3-bed7-4ebd-a7a1-5a60cabf7def/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 Sb6O13 / P2_1/m (11) / materials id 684679](https://mdr.nims.go.jp/datasets/fbdebb6d-98a8-4a07-8e9c-231aa55c741e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  52</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 Sb O   1.0     7.3308199399999996    0.0000000000000000    0.0059899500000000     0.0000000000000000    7.3454350000000002    0.0000000000000000    -0.1679388800000000    0.0000000000000000   10.2411823799999997 Sb O  12  26Direct   0.2643340500000000  0.7500000000000000  0.7289926600000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7356659500000000  0.2500000000000000  0.2710073400000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2390197200000000  0.2500000000000000  0.7464885600000000   0.2539222600000000  0.7500000000000000  0.2522047200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7460777400000000  0.2500000000000000  0.7477952800000001   0.7609802800000001  0.7500000000000000  0.2535114400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3131520200000000  0.5498927300000001  0.3700335100000000   0.5470633800000000  0.2500000000000000  0.1302602100000000   0.5093244400000000  0.7500000000000000  0.1645144200000000   0.6941416800000000  0.5455332300000000  0.3685150500000000   0.7840703000000000  0.4427146400000000  0.8856558300000000   0.7840703000000000  0.0572853600000000  0.8856558300000000   0.7993472500000001  0.5476367700000000  0.1264102500000000   0.0032000400000000  0.2500000000000000  0.0720294900000000   0.9967999600000000  0.7500000000000000  0.9279705100000000   0.9927809100000000  0.2500000000000000  0.6825976700000000   0.2006527500000000  0.4523632300000000  0.8735897500000001   0.2006527500000000  0.0476367700000000  0.8735897500000001   0.2159297000000000  0.5572853600000001  0.1143441700000000   0.3131520200000000  0.9501072699999999  0.3700335100000000   0.3058583200000000  0.4544667700000000  0.6314849499999999   0.3058583200000000  0.0455332300000000  0.6314849499999999   0.4776652000000000  0.7500000000000000  0.5806301600000000   0.4906755600000000  0.2500000000000000  0.8354855800000001   0.5223348000000000  0.2500000000000000  0.4193698400000000   0.6941416800000000  0.9544667700000000  0.3685150500000000   0.6868479800000000  0.4501072700000000  0.6299664899999999   0.6868479800000000  0.0498927300000000  0.6299664899999999   0.7993472500000001  0.9523632300000000  0.1264102500000000   0.0072190900000000  0.7500000000000000  0.3174023300000000   0.2159297000000000  0.9427146400000000  0.1143441700000000   0.4529366200000000  0.7500000000000000  0.8697397900000000vasp-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