# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/606ae12f-ffc1-4154-9c4c-29e05ac8fa7a/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 Na3Al3Si3AgBrO12 / Cc (9) / materials id 43068](https://mdr.nims.go.jp/datasets/95d83473-9b6c-4054-99e5-324989403ad8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Ag Al Br Na O Si   1.0    12.6401812200000006    0.0000000000000000   -0.0000286400000000     0.0000000000000000   12.6392194999999994    0.0000000000000000    -0.0017622400000000    0.0000000000000000    8.9460192700000007 Ag Al Br Na O Si   4  12   4  12  48  12Direct   0.2502920400000000  0.5829620000000000  0.8349966400000000   0.2502920400000000  0.4170380000000000  0.3349966400000000   0.7502920399999999  0.0829620000000000  0.8349966400000000   0.7502920399999999  0.9170380000000000  0.3349966400000000   0.0015397200000000  0.5005502100000000  0.7497140700000000   0.3736345500000000  0.6234604900000000  0.5019020199999999   0.1249264300000000  0.1250232800000000  0.0011594200000000   0.3736345500000000  0.3765395100000000  0.0019020200000000   0.1249264300000000  0.8749767200000000  0.5011594200000000   0.0015397200000000  0.4994497900000000  0.2497140700000000   0.5015397200000000  0.0005502100000000  0.7497140700000000   0.8736345500000000  0.1234604900000000  0.5019020199999999   0.6249264299999999  0.6250232800000000  0.0011594200000000   0.8736345500000000  0.8765395100000000  0.0019020200000000   0.6249264299999999  0.3749767200000000  0.5011594200000000   0.5015397200000000  0.9994497900000000  0.2497140700000000   0.2500566700000000  0.7494584500000000  0.9974237300000000   0.2500566700000000  0.2505415500000000  0.4974237300000000   0.7500566700000000  0.2494584500000000  0.9974237300000000   0.7500566700000000  0.7505415500000000  0.4974237300000000   0.9338919300000000  0.2495994400000000  0.1878898900000000   0.0647584000000000  0.2500306500000000  0.6850546700000000   0.4338919300000000  0.2504005600000000  0.6878898900000000   0.2508597100000000  0.0633859300000000  0.3147593300000000   0.5647584000000000  0.2499693500000000  0.1850546700000000   0.2508597100000000  0.9366140700000000  0.8147593300000000   0.4338919300000000  0.7495994400000000  0.1878898900000000   0.5647584000000000  0.7500306500000000  0.6850546700000000   0.9338919300000000  0.7504005600000000  0.6878898900000000   0.7508597100000001  0.5633859299999999  0.3147593300000000   0.0647584000000000  0.7499693500000000  0.1850546700000000   0.7508597100000001  0.4366140700000000  0.8147593300000000   0.1078858000000000  0.5448276399999998  0.3581016000000000   0.9551842000000000  0.3940045600000000  0.6425974500000000   0.2440920100000000  0.6055565400000000  0.5664122899999999   0.8933585100000000  0.2540806400000000  0.4417101400000000   0.1078858000000000  0.4551723600000000  0.8581016000000000   0.0402450900000000  0.3946524800000000  0.1346227600000000   0.2440920100000000  0.3944434600000000  0.0664122900000000   0.1069694200000000  0.2548515900000000  0.9381260600000000   0.3976994600000000  0.5400823000000000  0.3485225800000000   0.9637275500000000  0.0989287300000000  0.6461833100000001   0.3976994600000000  0.4599177000000000  0.8485225800000000   0.0402108700000000  0.1023100700000000  0.1525921700000000   0.4637275500000000  0.4010712700000000  0.1461833100000000   0.0991641600000000  0.0388012800000000  0.8524540899999999   0.5402108700000000  0.3976899300000000  0.6525921700000000   0.0991641600000000  0.9611987200000000  0.3524540900000000   0.3933585100000000  0.2459193600000000  0.9417101400000000   0.2550262800000000  0.1027419800000000  0.0606490500000000   0.4551842000000000  0.1059954400000000  0.1425974500000000   0.3968027800000000  0.0454606700000000  0.8611563400000000   0.6069694200000000  0.2451484100000000  0.4381260600000000   0.2550262800000000  0.8972580200000000  0.5606490500000000   0.5402450900000000  0.1053475200000000  0.6346227600000001   0.3968027800000000  0.9545393300000000  0.3611563400000000   0.6078858000000000  0.0448276400000000  0.3581016000000000   0.4551842000000000  0.8940045599999999  0.6425974500000000   0.7440920100000000  0.1055565400000000  0.5664122899999999   0.3933585100000000  0.7540806400000000  0.4417101400000000   0.6078858000000000  0.9551723600000001  0.8581016000000000   0.5402450900000000  0.8946524800000000  0.1346227600000000   0.7440920100000000  0.8944434600000000  0.0664122900000000   0.6069694200000000  0.7548515900000000  0.9381260600000000   0.8976994600000000  0.0400823000000000  0.3485225800000000   0.4637275500000000  0.5989287300000000  0.6461833100000001   0.8976994600000000  0.9599177000000000  0.8485225800000000   0.5402108700000000  0.6023100699999999  0.1525921700000000   0.9637275500000000  0.9010712700000000  0.1461833100000000   0.5991641599999999  0.5388012799999999  0.8524540899999999   0.0402108700000000  0.8976899300000000  0.6525921700000000   0.5991641599999999  0.4611987200000000  0.3524540900000000   0.8933585100000000  0.7459193600000000  0.9417101400000000   0.7550262800000000  0.6027419800000000  0.0606490500000000   0.9551842000000000  0.6059954400000001  0.1425974500000000   0.8968027800000000  0.5454606700000000  0.8611563400000000   0.1069694200000000  0.7451484100000000  0.4381260600000000   0.7550262800000000  0.3972580200000000  0.5606490500000000   0.0402450900000000  0.6053475200000000  0.6346227600000001   0.8968027800000000  0.4545393300000000  0.3611563400000000   0.6251180100000000  0.1248563300000000  0.5001533200000000   0.1251180100000000  0.3751436700000000  0.0001533200000000   0.4996147400000000  0.5007357900000000  0.2501772300000000   0.9996147399999999  0.9992642100000000  0.7501772300000000   0.3753005500000000  0.1252230100000000  0.0016160700000000   0.8753005500000000  0.3747769900000000  0.5016160700000001   0.1251180100000000  0.6248563300000001  0.5001533200000000   0.6251180100000000  0.8751436700000000  0.0001533200000000   0.9996147399999999  0.0007357900000000  0.2501772300000000   0.4996147400000000  0.4992642100000000  0.7501772300000000   0.8753005500000000  0.6252230100000000  0.0016160700000000   0.3753005500000000  0.8747769900000000  0.5016160700000001vasp-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