# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be27cec8-acf5-40dd-b184-7de5d91f4f2e/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 Sr3Nd2(BO3)4 / Pna2_1 (33) / materials id 6249](https://mdr.nims.go.jp/datasets/35ddf4b3-411d-4c33-bc89-d8ec89bd7be9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 B O Sr Nd   1.0     7.2267132500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7738889699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5706607800000008 B O Sr Nd  16  48  12   8Direct   0.4869813000000000  0.3710269700000000  0.0349718900000000   0.5130186999999999  0.6289730300000000  0.5349718900000000   0.0130187000000000  0.8710269700000000  0.5349718900000000   0.9869813000000000  0.1289730300000000  0.0349718900000000   0.7723131300000000  0.3565394900000000  0.5387712499999999   0.2276868700000000  0.6434605099999999  0.0387712500000000   0.7276868700000000  0.8565394900000000  0.0387712500000000   0.2723131300000000  0.1434605100000000  0.5387712499999999   0.8410648100000000  0.4369866200000000  0.2481158000000000   0.1589351900000000  0.5630133800000000  0.7481158000000000   0.6589351900000000  0.9369866200000000  0.7481158000000000   0.3410648100000000  0.0630133800000000  0.2481158000000000   0.8277609900000000  0.4517465900000000  0.8322728500000001   0.1722390100000000  0.5482534100000001  0.3322728500000000   0.6722390100000000  0.9517465899999999  0.3322728500000000   0.3277609900000000  0.0482534100000000  0.8322728500000001   0.8862537800000000  0.2627869900000000  0.0314929300000000   0.1137462200000000  0.7372130100000001  0.5314929300000000   0.6137462200000000  0.7627869899999999  0.5314929300000000   0.3862537800000000  0.2372130100000000  0.0314929300000000   0.5499992600000000  0.4278287600000000  0.1081003700000000   0.4500007400000000  0.5721712400000001  0.6081003700000001   0.9500007400000000  0.9278287600000000  0.6081003700000001   0.0499992600000000  0.0721712400000000  0.1081003700000000   0.5410065600000000  0.4471805500000000  0.9643933200000000   0.4589934400000000  0.5528194500000000  0.4643933200000000   0.9589934400000000  0.9471805500000000  0.4643933200000000   0.0410065600000000  0.0528194500000000  0.9643933200000000   0.7245219300000000  0.2803625500000000  0.6079464100000000   0.2754780700000000  0.7196374500000000  0.1079464100000000   0.7754780700000000  0.7803625500000000  0.1079464100000000   0.2245219300000000  0.2196374500000000  0.6079464100000000   0.7423907700000000  0.2800334900000000  0.4663484900000000   0.2576092300000000  0.7199665100000000  0.9663484900000000   0.7576092300000000  0.7800334900000000  0.9663484900000000   0.2423907700000000  0.2199665100000000  0.4663484900000000   0.1405274800000000  0.5052529100000001  0.0393457800000000   0.8594725200000000  0.4947470900000000  0.5393457800000000   0.3594725200000000  0.0052529100000000  0.5393457800000000   0.6405274800000000  0.9947470899999999  0.0393457800000000   0.7090522200000000  0.4693921500000000  0.3064296100000000   0.2909477800000000  0.5306078500000000  0.8064296100000000   0.7909477800000000  0.9693921500000000  0.8064296100000000   0.2090522200000000  0.0306078500000000  0.3064296100000000   0.9235138100000000  0.2938085200000000  0.2477988500000000   0.0764861900000000  0.7061914800000000  0.7477988500000000   0.5764861900000000  0.7938085200000000  0.7477988500000000   0.4235138100000000  0.2061914800000000  0.2477988500000000   0.1128192800000000  0.4615642200000000  0.6879650700000000   0.8871807200000000  0.5384357799999999  0.1879650700000000   0.3871807200000000  0.9615642200000000  0.1879650700000000   0.6128192800000001  0.0384357800000000  0.6879650700000000   0.3105945700000000  0.5058307799999999  0.2793706800000000   0.6894054300000000  0.4941692200000000  0.7793706800000000   0.1894054300000000  0.0058307800000000  0.7793706800000000   0.8105945700000000  0.9941692200000000  0.2793706800000000   0.8967502700000000  0.3061386400000000  0.8339674699999999   0.1032497300000000  0.6938613600000000  0.3339674700000000   0.6032497299999999  0.8061386400000000  0.3339674700000000   0.3967502700000000  0.1938613600000000  0.8339674699999999   0.1121308200000000  0.4395338700000000  0.3883275800000000   0.8878691800000000  0.5604661300000000  0.8883275800000000   0.3878691800000000  0.9395338700000000  0.8883275800000000   0.6121308200000000  0.0604661300000000  0.3883275800000000   0.1792660700000000  0.3500177300000000  0.9140158800000000   0.8207339300000001  0.6499822700000000  0.4140158800000000   0.3207339300000000  0.8500177300000000  0.4140158800000000   0.6792660699999999  0.1499822700000000  0.9140158800000000   0.4588399400000000  0.3299102100000000  0.7083606900000000   0.5411600600000002  0.6700897900000000  0.2083606900000000   0.0411600600000000  0.8299102100000000  0.2083606900000000   0.9588399399999999  0.1700897900000000  0.7083606900000000   0.1959830900000000  0.3501767100000000  0.1616406000000000   0.8040169100000000  0.6498232900000001  0.6616406000000000   0.3040169100000000  0.8501767099999999  0.6616406000000000   0.6959830900000000  0.1498232900000000  0.1616406000000000   0.4674329000000000  0.3283633600000000  0.3707473300000000   0.5325671000000001  0.6716366400000000  0.8707473300000000   0.0325671000000000  0.8283633600000000  0.8707473300000000   0.9674329000000000  0.1716366400000000  0.3707473300000000   0.1814132100000000  0.4646136900000000  0.5407671500000000   0.8185867900000000  0.5353863100000000  0.0407671500000000   0.3185867900000000  0.9646136900000000  0.0407671500000000   0.6814132100000000  0.0353863100000000  0.5407671500000000vasp-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     2     1 0.000 0.000 0.000