# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1dde2b2d-d4f1-4074-8703-a7e24936af36/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 Na2Er2B2O7 / P2_1/c (14) / materials id 555104](https://mdr.nims.go.jp/datasets/23e99eeb-e7a3-4bef-b53d-5e2a12d5fd8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  16</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/POSCAR-unitcell Na Er B O   1.0    10.4965603900000009    0.0000000000000000    0.0225384100000000     0.0000000000000000    6.1464726900000004    0.0000000000000000    -4.7034298300000001    0.0000000000000000    8.9467854800000008 Na Er B O   8   8   8  28Direct   0.4753896500000000  0.4426654800000000  0.2389989900000000   0.4753896500000000  0.0573345200000000  0.7389989900000000   0.3873242900000000  0.7667637600000000  0.4486953900000000   0.6126757100000000  0.2332362400000000  0.5513046100000000   0.5246103500000000  0.5573345199999999  0.7610010100000000   0.6126757100000000  0.2667637600000000  0.0513046100000000   0.5246103500000000  0.9426654800000001  0.2610010100000000   0.3873242900000000  0.7332362400000000  0.9486953900000000   0.0150770400000000  0.5379328000000000  0.8165465300000000   0.9849229600000000  0.0379328000000000  0.6834534700000000   0.8190401500000000  0.5823273900000000  0.4151646900000000   0.1809598500000000  0.0823273900000000  0.0848353100000000   0.9849229600000000  0.4620672000000000  0.1834534700000000   0.0150770400000000  0.9620672000000000  0.3165465300000000   0.1809598500000000  0.4176726100000000  0.5848353100000000   0.8190401500000000  0.9176726100000000  0.9151646900000000   0.2046528700000000  0.8452471100000000  0.6454451800000001   0.6866379700000000  0.7479968699999999  0.0828904800000000   0.6866379700000000  0.7520031300000000  0.5828904800000000   0.3133620300000000  0.2479968700000000  0.4171095200000000   0.7953471300000000  0.3452471100000000  0.8545548199999999   0.7953471300000000  0.1547528900000000  0.3545548200000000   0.2046528700000000  0.6547528899999999  0.1454451800000000   0.3133620300000000  0.2520031300000000  0.9171095200000000   0.1457805100000000  0.7393150500000000  0.7271926600000000   0.3966869600000000  0.3354511500000000  0.5555985400000000   0.3151639500000000  0.7496858399999999  0.1326258400000000   0.8542194900000000  0.2393150500000000  0.7728073400000000   0.6848360499999999  0.2496858400000000  0.3673741600000000   0.3966869600000000  0.1645488500000000  0.0555985400000000   0.1635560400000000  0.2340128000000000  0.8652478200000000   0.6848360499999999  0.2503141600000000  0.8673741600000000   0.6347157100000000  0.6450428300000000  0.1682883100000000   0.1635560400000000  0.2659872000000000  0.3652478200000000   0.1463435900000000  0.4547968900000000  0.0839493900000000   0.1463435900000000  0.0452031100000000  0.5839493900000000   0.3652842900000000  0.1450428300000000  0.3317116900000000   0.6347157100000000  0.8549571700000000  0.6682883100000000   0.0267636200000000  0.6269540499999999  0.4041442000000000   0.3151639500000000  0.7503141600000001  0.6326258400000000   0.6033130400000000  0.8354511500000000  0.9444014600000000   0.8364439600000000  0.7340128000000000  0.6347521800000000   0.0267636200000000  0.8730459500000000  0.9041442000000000   0.8536564100000000  0.5452031100000000  0.9160506100000000   0.8542194900000000  0.2606849500000000  0.2728073400000000   0.8364439600000000  0.7659872000000000  0.1347521800000000   0.8536564100000000  0.9547968900000000  0.4160506100000000   0.3652842900000000  0.3549571700000000  0.8317116900000000   0.6033130400000000  0.6645488500000001  0.4444014600000000   0.9732363800000000  0.1269540500000000  0.0958558000000000   0.9732363800000000  0.3730459500000000  0.5958558000000000   0.1457805100000000  0.7606849500000000  0.2271926600000000vasp-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     3     2 0.000 0.000 0.000