# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cddabf12-92fb-4678-a77d-ef7598a2cd57/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 Na3Sc2(BO3)3 / R-3c (167) / materials id 561018](https://mdr.nims.go.jp/datasets/7ceefe65-0dae-4c44-825c-3e88cf9c1d7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 Na Sc B O   1.0     8.6033028500000004    0.0000000000000000    0.0000000000000000    -4.3016514199999998    7.4506788300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9501303400000012 Na Sc B O  18  12  18  54Direct   0.6673434200000000  0.0000000000000000  0.2500000000000000   0.9993232500000000  0.3333333300000000  0.0833333300000000   0.3326565800000000  0.3326565800000000  0.2500000000000000   0.6666666700000000  0.6659899200000000  0.0833333300000000   0.0000000000000000  0.6673434200000000  0.2500000000000000   0.3340100800000000  0.0006767500000000  0.0833333300000000   0.3340100800000000  0.3333333300000000  0.5833333300000000   0.6659899200000000  0.6666666700000000  0.4166666700000000   0.9993232500000000  0.6659899200000000  0.5833333300000000   0.3333333300000000  0.9993232500000000  0.4166666700000000   0.6666666700000000  0.0006767500000000  0.5833333300000000   0.0006767500000000  0.3340100800000000  0.4166666700000000   0.0006767500000000  0.6666666700000000  0.9166666700000000   0.3326565800000000  0.0000000000000000  0.7500000000000000   0.6659899200000000  0.9993232500000000  0.9166666700000000   0.0000000000000000  0.3326565800000000  0.7500000000000000   0.3333333300000000  0.3340100800000000  0.9166666700000000   0.6673434200000000  0.6673434200000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.4942277700000000   0.3333333300000000  0.6666666700000000  0.8391055700000000   0.3333333300000000  0.6666666700000000  0.3391055700000000   0.3333333300000000  0.6666666700000000  0.9942277700000000   0.0000000000000000  0.0000000000000000  0.8275611000000000   0.0000000000000000  0.0000000000000000  0.1724389000000000   0.0000000000000000  0.0000000000000000  0.6724389000000000   0.0000000000000000  0.0000000000000000  0.3275611000000000   0.6666666700000000  0.3333333300000000  0.1608944300000000   0.6666666700000000  0.3333333300000000  0.5057722300000000   0.6666666700000000  0.3333333300000000  0.0057722300000000   0.6666666700000000  0.3333333300000000  0.6608944299999999   0.3398720800000000  0.0000000000000000  0.2500000000000000   0.6601279200000000  0.6601279200000000  0.2500000000000000   0.3267945800000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9934612500000000  0.0833333300000000   0.0000000000000000  0.3398720800000000  0.2500000000000000   0.0065387500000000  0.6732054199999999  0.0833333300000000   0.0065387500000000  0.3333333300000000  0.5833333300000000   0.3267945800000000  0.9934612500000000  0.5833333300000000   0.9934612500000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.3267945800000000  0.4166666700000000   0.6666666700000000  0.6732054199999999  0.5833333300000000   0.6732054199999999  0.0065387500000000  0.4166666700000000   0.6732054199999999  0.6666666700000000  0.9166666700000000   0.9934612500000000  0.3267945800000000  0.9166666700000000   0.6601279200000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.6601279200000000  0.7500000000000000   0.3333333300000000  0.0065387500000000  0.9166666700000000   0.3398720800000000  0.3398720800000000  0.7500000000000000   0.0293622100000000  0.8105830100000000  0.1248114300000000   0.5227503200000000  0.6373044500000000  0.2914781000000000   0.6373044500000000  0.5227503200000000  0.2085219000000000   0.7812208000000000  0.9706377899999999  0.1248114300000000   0.3626955500000000  0.8854458700000000  0.2914781000000000   0.3333333300000000  0.4880389100000000  0.4166666700000000   0.5521125300000000  0.8560836500000000  0.0418552300000000   0.3333333300000000  0.8452944300000000  0.9166666700000000   0.3039711200000000  0.4478874700000000  0.0418552300000000   0.1894169900000000  0.2187792000000000  0.1248114300000000   0.1439163500000000  0.6960288800000001  0.0418552300000000   0.4772496800000000  0.1145541300000000  0.2085219000000000   0.1547055700000000  0.6666666700000000  0.4166666700000000   0.1145541300000000  0.4772496800000000  0.2914781000000000   0.1547055700000000  0.4880389100000000  0.9166666700000000   0.5119610900000000  0.6666666700000000  0.9166666700000000   0.8854458700000000  0.3626955500000000  0.2085219000000000   0.5119610900000000  0.8452944300000000  0.4166666700000000   0.6960288800000001  0.1439163500000000  0.4581447700000000   0.1894169900000000  0.9706377899999999  0.6248114300000001   0.3039711200000000  0.8560836500000000  0.5418552300000000   0.4478874700000000  0.3039711200000000  0.4581447700000000   0.0293622100000000  0.2187792000000000  0.6248114300000001   0.0000000000000000  0.8213722400000000  0.7500000000000000   0.2187792000000000  0.1894169900000000  0.3751885700000000   0.0000000000000000  0.1786277600000000  0.2500000000000000   0.9706377899999999  0.7812208000000000  0.3751885700000000   0.8560836500000000  0.5521125300000000  0.4581447700000000   0.8105830100000000  0.0293622100000000  0.3751885700000000   0.1439163500000000  0.4478874700000000  0.5418552300000000   0.8213722400000000  0.0000000000000000  0.7500000000000000   0.7812208000000000  0.8105830100000000  0.6248114300000001   0.8213722400000000  0.8213722400000000  0.2500000000000000   0.1786277600000000  0.0000000000000000  0.2500000000000000   0.5521125300000000  0.6960288800000001  0.5418552300000000   0.1786277600000000  0.1786277600000000  0.7500000000000000   0.3626955500000000  0.4772496800000000  0.7914781000000000   0.8560836500000000  0.3039711200000000  0.9581447700000000   0.9706377899999999  0.1894169900000000  0.8751885699999999   0.1145541300000000  0.6373044500000000  0.7914781000000000   0.6960288800000001  0.5521125300000000  0.9581447700000000   0.6666666700000000  0.1547055700000000  0.0833333300000000   0.8854458700000000  0.5227503200000000  0.7085219000000000   0.6666666700000000  0.5119610900000000  0.5833333300000000   0.6373044500000000  0.1145541300000000  0.7085219000000000   0.5227503200000000  0.8854458700000000  0.7914781000000000   0.4772496800000000  0.3626955500000000  0.7085219000000000   0.8105830100000000  0.7812208000000000  0.8751885699999999   0.4880389100000000  0.3333333300000000  0.0833333300000000   0.4478874700000000  0.1439163500000000  0.9581447700000000   0.4880389100000000  0.1547055700000000  0.5833333300000000   0.8452944300000000  0.3333333300000000  0.5833333300000000   0.2187792000000000  0.0293622100000000  0.8751885699999999   0.8452944300000000  0.5119610900000000  0.0833333300000000vasp-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     1 0.000 0.000 0.000