# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dbbbc5ce-85aa-4fb2-bcd3-25823ce08ab4/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 Cs2Zr(IO3)6 / R-3 (148) / materials id 556129](https://mdr.nims.go.jp/datasets/4a943e9e-35d2-4615-a3ba-2edbabd6c4b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   3</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  18</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  54</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 Cs Zr I O   1.0    11.7519459800000003   -0.0000000100000000    0.0000000000000000    -5.8759729700000003   10.1774837700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6021298799999997 Cs Zr I O   6   3  18  54Direct   0.0000000000000000  0.0000000000000000  0.1622580600000000   0.0000000000000000  0.0000000000000000  0.8377419400000000   0.6666666700000000  0.3333333300000000  0.4955914000000000   0.6666666700000000  0.3333333300000000  0.1710752700000000   0.3333333300000000  0.6666666700000000  0.8289247300000000   0.3333333300000000  0.6666666700000000  0.5044086000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.9558055700000000  0.2719991300000000  0.3855745000000000   0.2719991300000000  0.3161935400000000  0.6144255000000001   0.3161935400000000  0.0441944300000000  0.3855745000000000   0.6838064600000000  0.9558055700000000  0.6144255000000001   0.0441944300000000  0.7280008700000000  0.6144255000000001   0.7280008700000000  0.6838064600000000  0.3855745000000000   0.6224722400000000  0.6053324700000000  0.7189078300000000   0.9386658000000000  0.6495268800000000  0.9477588400000000   0.9828602100000000  0.3775277600000000  0.7189078300000000   0.3504731200000000  0.2891389000000000  0.9477588400000000   0.7108611000000000  0.0613342000000000  0.9477588400000000   0.3946675300000000  0.0171397900000000  0.7189078300000000   0.2891389000000000  0.9386658000000000  0.0522411600000000   0.6053324700000000  0.9828602100000000  0.2810921700000000   0.6495268800000000  0.7108611000000000  0.0522411600000000   0.0171397900000000  0.6224722400000000  0.2810921700000000   0.3775277600000000  0.3946675300000000  0.2810921700000000   0.0613342000000000  0.3504731200000000  0.0522411600000000   0.8809180599999999  0.2498553800000000  0.5282647400000000   0.2498553800000000  0.3689373000000000  0.4717352600000000   0.6310627000000000  0.8809180599999999  0.4717352600000000   0.1166722900000000  0.1540084400000000  0.6095524400000000   0.8089762800000000  0.2059762100000000  0.2971622500000000   0.0373361600000000  0.8833277100000000  0.6095524400000000   0.1540084400000000  0.0373361600000000  0.3904475600000000   0.8833277100000000  0.8459915600000000  0.3904475600000000   0.7940237900000000  0.6030000799999999  0.2971622500000000   0.6030000799999999  0.8089762800000000  0.7028377500000000   0.8459915600000000  0.9626638400000000  0.6095524400000000   0.1190819400000000  0.7501446200000000  0.4717352600000000   0.9626638400000000  0.1166722900000000  0.3904475600000000   0.1910237200000000  0.7940237900000000  0.7028377500000000   0.2059762100000000  0.3969999200000000  0.7028377500000000   0.7501446200000000  0.6310627000000000  0.5282647400000000   0.3689373000000000  0.1190819400000000  0.5282647400000000   0.3969999200000000  0.1910237200000000  0.2971622500000000   0.5475847300000001  0.5831887099999999  0.8615980700000000   0.9165220400000000  0.7022706400000001  0.8050685900000000   0.2977293600000000  0.2142513900000000  0.8050685900000000   0.7833389600000000  0.4873417700000000  0.9428857700000000   0.4756429500000000  0.5393095400000000  0.6304955800000001   0.7040028300000001  0.2166610400000000  0.9428857700000000   0.8206751100000000  0.3706694900000000  0.7237808900000000   0.5499943700000001  0.1793248900000000  0.7237808900000000   0.4606904600000000  0.9363334100000000  0.6304955800000001   0.2696667400000000  0.1423096200000000  0.0361710900000000   0.5126582300000000  0.2959971700000000  0.9428857700000000   0.7857486100000000  0.0834779600000000  0.8050685900000000   0.6293305100000000  0.4500056300000000  0.7237808900000000   0.8576903800000000  0.1273571300000000  0.0361710900000000   0.8726428700000000  0.7303332600000000  0.0361710900000000   0.4168112900000000  0.9643960300000000  0.8615980700000000   0.0356039700000000  0.4524152700000000  0.8615980700000000   0.0636665900000000  0.5243570500000000  0.6304955800000001   0.2142513900000000  0.9165220400000000  0.1949314100000000   0.5831887099999999  0.0356039700000000  0.1384019300000000   0.9643960300000000  0.5475847300000001  0.1384019300000000   0.4500056300000000  0.8206751100000000  0.2762191100000000   0.1423096200000000  0.8726428700000000  0.9638289100000000   0.3706694900000000  0.5499943700000001  0.2762191100000000   0.4873417700000000  0.7040028300000001  0.0571142300000000   0.2166610400000000  0.5126582300000000  0.0571142300000000   0.1273571300000000  0.2696667400000000  0.9638289100000000   0.9363334100000000  0.4756429500000000  0.3695044200000000   0.1793248900000000  0.6293305100000000  0.2762191100000000   0.4524152700000000  0.4168112900000000  0.1384019300000000   0.2959971700000000  0.7833389600000000  0.0571142300000000   0.5243570500000000  0.4606904600000000  0.3695044200000000   0.5393095400000000  0.0636665900000000  0.3695044200000000   0.0834779600000000  0.2977293600000000  0.1949314100000000   0.7022706400000001  0.7857486100000000  0.1949314100000000   0.7303332600000000  0.8576903800000000  0.9638289100000000vasp-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     2     2     2 0.000 0.000 0.000