# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e120e70-b7d9-4789-a647-e90fe74a2ee3/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 NaCa4(BO3)3 / Ama2 (40) / materials id 554240](https://mdr.nims.go.jp/datasets/2bbba76f-3dec-4702-a8eb-8676a4f4fb77)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</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 Ca B O   1.0    10.6252311699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1617100300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4368481299999996 Na Ca B O   4  16  12  36Direct   0.7500000000000000  0.0738137900000000  0.1504026800000000   0.2500000000000000  0.4261862100000000  0.6504026800000000   0.7500000000000000  0.5738137900000000  0.6504026800000000   0.2500000000000000  0.9261862100000000  0.1504026800000000   0.0000000000000000  0.0000000000000000  0.7179962100000000   0.7500000000000000  0.3490392800000000  0.9453276700000000   0.2500000000000000  0.1509607200000000  0.4453276700000000   0.9719293000000000  0.2860480800000000  0.5780948500000000   0.5000000000000000  0.0000000000000000  0.7179962100000000   0.5280707000000000  0.2860480800000000  0.5780948500000000   0.0280707000000000  0.2139519200000000  0.0780948500000000   0.4719293000000000  0.2139519200000000  0.0780948500000000   0.0000000000000000  0.5000000000000000  0.2179962100000000   0.7500000000000000  0.8490392800000000  0.4453276700000000   0.2500000000000000  0.6509607200000000  0.9453276700000000   0.9719293000000000  0.7860480800000000  0.0780948500000000   0.5000000000000000  0.5000000000000000  0.2179962100000000   0.5280707000000000  0.7860480800000000  0.0780948500000000   0.0280707000000000  0.7139519200000000  0.5780948500000000   0.4719293000000000  0.7139519200000000  0.5780948500000000   0.7500000000000000  0.1216067600000000  0.7303563600000000   0.0000000000000000  0.0000000000000000  0.2942025500000000   0.5000000000000000  0.0000000000000000  0.2942025500000000   0.2500000000000000  0.1714586500000000  0.8715033599999999   0.7500000000000000  0.3285413500000000  0.3715033600000000   0.2500000000000000  0.3783932400000000  0.2303563600000000   0.7500000000000000  0.6216067599999999  0.2303563600000000   0.0000000000000000  0.5000000000000000  0.7942025500000001   0.5000000000000000  0.5000000000000000  0.7942025500000001   0.2500000000000000  0.6714586499999999  0.3715033600000000   0.7500000000000000  0.8285413500000001  0.8715033599999999   0.2500000000000000  0.8783932400000000  0.7303563600000000   0.5000000000000000  0.0000000000000000  0.0807268600000000   0.5282222400000001  0.3953896700000000  0.9003092400000000   0.6378415000000000  0.3103218800000000  0.2644945500000000   0.3621585000000000  0.1896781200000000  0.7644945500000000   0.1381252800000000  0.3389253200000000  0.3246084800000000   0.0282222400000000  0.1046103300000000  0.4003092400000000   0.8618747200000000  0.1610746800000000  0.8246084800000000   0.0000000000000000  0.0000000000000000  0.0807268600000000   0.6381252800000000  0.1610746800000000  0.8246084800000000   0.7500000000000000  0.3599652700000000  0.5784155799999999   0.2500000000000000  0.1400347300000000  0.0784155800000000   0.9717777600000000  0.3953896700000000  0.9003092400000000   0.7500000000000000  0.0447299600000000  0.5649544799999999   0.8621585000000000  0.3103218800000000  0.2644945500000000   0.4717777600000000  0.1046103300000000  0.4003092400000000   0.3618747200000000  0.3389253200000000  0.3246084800000000   0.1378415000000000  0.1896781200000000  0.7644945500000000   0.2500000000000000  0.4552700400000000  0.0649544800000000   0.5000000000000000  0.5000000000000000  0.5807268600000000   0.5282222400000001  0.8953896700000000  0.4003092400000000   0.6378415000000000  0.8103218800000000  0.7644945500000000   0.3621585000000000  0.6896781200000000  0.2644945500000000   0.1381252800000000  0.8389253200000000  0.8246084800000000   0.0282222400000000  0.6046103300000000  0.9003092400000000   0.8618747200000000  0.6610746800000000  0.3246084800000000   0.0000000000000000  0.5000000000000000  0.5807268600000000   0.6381252800000000  0.6610746800000000  0.3246084800000000   0.7500000000000000  0.8599652700000000  0.0784155800000000   0.2500000000000000  0.6400347300000000  0.5784155799999999   0.9717777600000000  0.8953896700000000  0.4003092400000000   0.7500000000000000  0.5447299600000000  0.0649544800000000   0.8621585000000000  0.8103218800000000  0.7644945500000000   0.4717777600000000  0.6046103300000000  0.9003092400000000   0.3618747200000000  0.8389253200000000  0.8246084800000000   0.1378415000000000  0.6896781200000000  0.2644945500000000   0.2500000000000000  0.9552700400000000  0.5649544799999999vasp-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     3 0.000 0.000 0.000