# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e5a9c1df-7ebf-4842-ad76-41c02b5552ba/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 Na2Zr12B2I5Cl23 / Pc (7) / materials id 532604](https://mdr.nims.go.jp/datasets/51314cb8-338c-49a7-9824-55c4e5848b8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  46</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>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 B Cl I Na Zr   1.0    13.1423378199999998    0.0000000000000000    0.0049191500000000     0.0000000000000000   13.3322386999999996    0.0000000000000000    -0.0027004800000000    0.0000000000000000   13.1438445700000006 B Cl I Na Zr   4  46  10   4  24Direct   0.9952586100000000  0.7476136099999999  0.9989958799999999   0.9952586100000000  0.2523863900000000  0.4989958800000000   0.5048522600000001  0.7493906000000000  0.5004406400000000   0.5048522600000001  0.2506094000000000  0.0004406400000000   0.9813359500000000  0.6319944000000000  0.2432166800000000   0.9813359500000000  0.3680056000000000  0.7432166800000000   0.8993129000000000  0.3800193400000000  0.2818984800000000   0.8993129000000000  0.6199806600000000  0.7818984800000000   0.8810489200000000  0.5077182499999999  0.0232717100000000   0.8810489200000000  0.4922817500000000  0.5232717099999999   0.8684415000000000  0.9601371300000000  0.0975870600000000   0.8684415000000000  0.0398628700000000  0.5975870599999999   0.7740541800000000  0.1581286900000000  0.3786910700000000   0.7740541800000000  0.8418713100000000  0.8786910700000000   0.7568661500000000  0.7226120700000001  0.1205372000000000   0.7568661500000000  0.2773879300000000  0.6205372000000000   0.7442306300000000  0.2299033400000000  0.1197731400000000   0.7442306300000000  0.7700966600000000  0.6197731399999999   0.7230387500000000  0.6521702100000000  0.3773780800000000   0.7230387500000000  0.3478297900000000  0.8773780799999999   0.6231541199999999  0.4681743800000000  0.1001934200000000   0.6231541199999999  0.5318256200000000  0.6001934200000000   0.6214183799999999  0.0118304400000000  0.0206240600000000   0.6214183799999999  0.9881695600000000  0.5206240600000001   0.6015039300000000  0.8703039100000000  0.2796807900000000   0.6015039300000000  0.1296960900000000  0.7796807900000000   0.5210233300000000  0.1338773900000000  0.2426397600000000   0.5210233300000000  0.8661226100000000  0.7426397600000000   0.4802955100000000  0.6302619800000000  0.2577527300000000   0.4802955100000000  0.3697380200000000  0.7577527300000000   0.4021864200000000  0.3697935800000000  0.2208192100000000   0.4021864200000000  0.6302064199999999  0.7208192099999999   0.3824232700000000  0.4895013700000000  0.9777572700000000   0.3824232700000000  0.5104986300000001  0.4777572700000000   0.3817987100000000  0.9677660500000000  0.4014564400000000   0.3817987100000000  0.0322339500000000  0.9014564400000000   0.2805697600000000  0.1517536500000000  0.1176011400000000   0.2805697600000000  0.8482463500000000  0.6176011400000000   0.2607064200000000  0.7284299500000000  0.3791273200000000   0.2607064200000000  0.2715700500000000  0.8791273200000000   0.2394193200000000  0.2305073800000000  0.3779275200000000   0.2394193200000000  0.7694926200000000  0.8779275200000000   0.2214849300000000  0.6522041700000001  0.1174351600000000   0.2214849300000000  0.3477958300000000  0.6174351600000000   0.1216740400000000  0.5275776000000000  0.9034581000000000   0.1216740400000000  0.4724224000000000  0.4034581000000000   0.1142997600000000  0.9879704600000000  0.9764481000000000   0.1142997600000000  0.0120295400000000  0.4764481000000000   0.0975571900000000  0.8674545600000000  0.2189778600000000   0.0975571900000000  0.1325454400000000  0.7189778600000001   0.8695640000000000  0.8839234600000000  0.3709366600000000   0.8695640000000000  0.1160765400000000  0.8709366600000000   0.6292042600000001  0.3843363000000000  0.3705608700000000   0.6292042600000001  0.6156637000000000  0.8705608700000000   0.3656242900000000  0.1145411100000000  0.6333490200000000   0.3656242900000000  0.8854588900000000  0.1333490200000000   0.1369986600000000  0.6116220500000000  0.6356344800000000   0.1369986600000000  0.3883779500000000  0.1356344800000000   0.0120942800000000  0.1295822600000000  0.2272054600000000   0.0120942800000000  0.8704177399999999  0.7272054600000000   0.2861413600000000  0.5356210699999999  0.2824864200000000   0.2861413600000000  0.4643789300000000  0.7824864200000000   0.2214837700000000  0.0311900200000000  0.2838656200000000   0.2214837700000000  0.9688099800000000  0.7838656200000000   0.9452877100000000  0.0998889800000000  0.4350836500000000   0.9452877100000000  0.9001110200000000  0.9350836500000000   0.9311469999999999  0.7922287400000000  0.1545476800000000   0.9311469999999999  0.2077712600000000  0.6545476800000001   0.8419936600000000  0.3191416800000000  0.4537220000000000   0.8419936600000000  0.6808583200000000  0.9537220000000000   0.6587334200000000  0.8138615300000001  0.4535528500000000   0.6587334200000000  0.1861384700000000  0.9535528500000000   0.5689512100000000  0.2963495500000000  0.1552468300000000   0.5689512100000000  0.7036504500000000  0.6552468300000001   0.5517534500000000  0.5967261800000000  0.4362914100000000   0.5517534500000000  0.4032738200000000  0.9362914100000000   0.4587672600000000  0.0982103000000000  0.0655556800000000   0.4587672600000000  0.9017897000000000  0.5655556800000000   0.4405134500000000  0.7955075899999999  0.3454029900000000   0.4405134500000000  0.2044924100000000  0.8454029900000000   0.3492347400000000  0.3138731400000000  0.0456422200000000   0.3492347400000000  0.6861268600000000  0.5456422200000000   0.1502403500000000  0.1874891600000000  0.5434520300000000   0.1502403500000000  0.8125108400000001  0.0434520300000000   0.0609372200000000  0.6972864200000000  0.8451606700000001   0.0609372200000000  0.3027135800000000  0.3451606700000000   0.0434749500000000  0.5959778400000000  0.0661146200000000   0.0434749500000000  0.4040221600000000  0.5661146200000000vasp-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