# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a40f69d-758d-4854-a4cf-50bd568555d4/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 SrZr12B2I5Cl23 / Pc (7) / materials id 677002](https://mdr.nims.go.jp/datasets/b35dbf8d-76c5-4165-a726-ff4ea9257483)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  10</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  46</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 Zr B I Cl   1.0    13.1601196100000006    0.0000000000000000   -0.0153237500000000     0.0000000000000000   13.3307540499999995    0.0000000000000000    -0.0876812400000000    0.0000000000000000   13.1803861900000001 Sr Zr B I Cl   2  24   4  10  46Direct   0.2240511100000000  0.4727148300000000  0.7175547600000001   0.2240511100000000  0.5272851700000001  0.2175547600000000   0.9438637700000000  0.3978378700000000  0.5632381500000000   0.9438637700000000  0.6021621300000000  0.0632381500000000   0.9285281800000000  0.2878000800000000  0.3461202100000000   0.9285281800000000  0.7121999200000000  0.8461202100000000   0.8411285300000000  0.1782896500000000  0.5465119000000001   0.8411285300000000  0.8217103500000000  0.0465119000000000   0.6595467600000000  0.6893825600000000  0.5438324200000000   0.6595467600000000  0.3106174400000000  0.0438324200000000   0.5657476500000000  0.8009756800000000  0.3438913200000000   0.5657476500000000  0.1990243200000000  0.8438913200000000   0.5513080100000001  0.9059528200000000  0.5641354199999999   0.5513080100000001  0.0940471800000000  0.0641354200000000   0.4612996100000000  0.3982709300000000  0.9325230799999999   0.4612996100000000  0.6017290700000000  0.4325230800000000   0.4432332500000000  0.2916480800000000  0.1530223400000000   0.4432332500000000  0.7083519200000000  0.6530223399999999   0.3489642000000000  0.1813521600000000  0.9553728400000000   0.3489642000000000  0.8186478400000000  0.4553728400000000   0.1490378700000000  0.3075440200000000  0.4568456900000000   0.1490378700000000  0.6924559800000001  0.9568456900000000   0.0605840700000000  0.8063037700000000  0.1559892800000000   0.0605840700000000  0.1936962300000000  0.6559892800000000   0.0444033400000000  0.9074423900000000  0.9356107300000001   0.0444033400000000  0.0925576100000000  0.4356107300000000   0.9942167900000000  0.7561476600000000  0.0017750100000000   0.9942167900000000  0.2438523400000000  0.5017750100000000   0.5049393799999999  0.7545398300000000  0.4984173500000000   0.5049393799999999  0.2454601700000000  0.9984173500000000   0.8702001100000000  0.6156852200000000  0.6269926800000001   0.8702001100000000  0.3843147800000000  0.1269926800000000   0.6283701200000000  0.1167559900000000  0.6299606600000001   0.6283701200000000  0.8832440100000000  0.1299606600000000   0.3663091000000000  0.3842745200000000  0.3661443000000000   0.3663091000000000  0.6157254800000000  0.8661443000000000   0.1327083400000000  0.1148104200000000  0.8684826900000000   0.1327083400000000  0.8851895800000000  0.3684826900000000   0.0088544400000000  0.3695365700000000  0.7731907600000000   0.0088544400000000  0.6304634300000000  0.2731907600000000   0.9789897300000000  0.8711482500000001  0.7583852400000000   0.9789897300000000  0.1288517500000000  0.2583852400000000   0.8986412300000000  0.1200259200000000  0.7186445900000000   0.8986412300000000  0.8799740800000000  0.2186445900000000   0.8685082399999999  0.4576787400000000  0.4005221700000000   0.8685082399999999  0.5423212600000000  0.9005221700000000   0.8806469600000000  0.9944511100000000  0.9779993100000000   0.8806469600000000  0.0055488900000000  0.4779993100000000   0.7740555400000000  0.6591037700000000  0.1195428900000000   0.7740555400000000  0.3408962300000000  0.6195428900000000   0.7550907000000000  0.7797336400000000  0.8800579300000000   0.7550907000000000  0.2202663600000000  0.3800579300000000   0.7422704900000000  0.2673404700000000  0.8772145600000000   0.7422704900000000  0.7326595300000001  0.3772145600000000   0.7247897100000000  0.8495715699999999  0.6208761199999999   0.7247897100000000  0.1504284300000000  0.1208761200000000   0.6233443100000000  0.5149241800000000  0.4754017100000000   0.6233443100000000  0.4850758200000000  0.9754017100000000   0.6230239500000000  0.0291003300000000  0.9003367799999999   0.6230239500000000  0.9708996700000000  0.4003367800000000   0.6038897900000000  0.3710088600000000  0.2167049700000000   0.6038897900000000  0.6289911400000000  0.7167049700000000   0.5171998799999999  0.3625936000000000  0.7554369599999999   0.5171998799999999  0.6374063999999999  0.2554369600000000   0.4849669100000000  0.8689789300000000  0.7404563900000001   0.4849669100000000  0.1310210700000000  0.2404563900000000   0.3992350500000000  0.8730046499999999  0.2811706200000000   0.3992350500000000  0.1269953500000000  0.7811706200000000   0.3902398200000000  0.4697748600000000  0.0962793200000000   0.3902398200000000  0.5302251400000000  0.5962793200000001   0.3832191900000000  0.0100228400000000  0.0236003900000000   0.3832191900000000  0.9899771600000000  0.5236003900000000   0.2788663300000000  0.3481536400000000  0.8856625500000000   0.2788663300000000  0.6518463600000000  0.3856625500000000   0.2629164200000000  0.7662824699999999  0.6190864100000000   0.2629164200000000  0.2337175300000000  0.1190864100000000   0.2394697100000000  0.2709210600000000  0.6247365800000000   0.2394697100000000  0.7290789400000000  0.1247365800000000   0.2186008800000000  0.1514930600000000  0.3819899100000000   0.2186008800000000  0.8485069400000000  0.8819899100000000   0.1143938500000000  0.5126294400000000  0.0220294500000000   0.1143938500000000  0.4873705600000000  0.5220294500000000   0.1240825300000000  0.9714470500000000  0.0979693400000000   0.1240825300000000  0.0285529500000000  0.5979693400000000   0.0949642100000000  0.6361739100000000  0.7808842700000000   0.0949642100000000  0.3638260900000000  0.2808842700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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