# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4c72e0b-7110-4492-b8cb-535be96a3841/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 Na3SiSnBO7 / P2_1/m (11) / materials id 772986](https://mdr.nims.go.jp/datasets/f48fdf8e-1dc2-42bb-93f6-14c522ef6cb8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Si Sn B O   1.0     5.3061799000000001    0.0000000000000000   -0.0320879000000000     0.0000000000000000    6.6993329299999997    0.0000000000000000    -0.2255974400000000    0.0000000000000000    9.0220217500000004 Na Si Sn B O   6   2   2   2  14Direct   0.7663179500000000  0.2500000000000000  0.9190090399999999   0.2538777800000000  0.0069972400000000  0.7514291500000000   0.2538777800000000  0.4930027600000000  0.7514291500000000   0.7461222199999999  0.5069972400000000  0.2485708500000000   0.7461222199999999  0.9930027600000000  0.2485708500000000   0.2336820500000000  0.7500000000000000  0.0809909600000000   0.7176325600000000  0.2500000000000000  0.5751298000000000   0.2823674400000000  0.7500000000000000  0.4248702000000000   0.7830244300000000  0.7500000000000000  0.6599581100000000   0.2169755700000000  0.2500000000000000  0.3400418900000000   0.7205784700000000  0.7500000000000000  0.9387548800000000   0.2794215300000000  0.2500000000000000  0.0612451200000000   0.3212082500000000  0.2500000000000000  0.9156218500000000   0.9597730200000000  0.7500000000000000  0.8752214700000001   0.5234688900000000  0.7500000000000000  0.8283769400000001   0.7940958800000000  0.0581857900000000  0.6795437100000000   0.7940958800000000  0.4418142100000000  0.6795437100000000   0.4093154400000000  0.2500000000000000  0.5393020100000000   0.1399056900000000  0.7500000000000000  0.5824108600000000   0.8600943100000000  0.2500000000000000  0.4175891400000000   0.5906845600000000  0.7500000000000000  0.4606979900000000   0.2059041200000000  0.5581857900000000  0.3204562900000000   0.2059041200000000  0.9418142100000000  0.3204562900000000   0.4765311100000000  0.2500000000000000  0.1716230600000000   0.0402269800000000  0.2500000000000000  0.1247785300000000   0.6787917500000000  0.7500000000000000  0.0843781500000000vasp-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     4     3     2 0.000 0.000 0.000