# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87c0d178-c4f6-48f6-af32-ca0a0f0e9d1d/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 Sr3Pr2(BO3)4 / Pna2_1 (33) / materials id 6803](https://mdr.nims.go.jp/datasets/20c1b235-56ff-4e4a-96f9-e28f36777961)

## 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>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Pr   1.0     7.2465426600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8021325200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.6264987399999988 B O Sr Pr  16  48  12   8Direct   0.6594363900000000  0.5616069000000000  0.2614888800000000   0.5132075199999999  0.8707189100000000  0.0490028800000000   0.4867924800000000  0.1292810900000000  0.5490028800000000   0.9867924800000000  0.3707189100000000  0.5490028800000000   0.0132075200000000  0.6292810900000000  0.0490028800000000   0.2289166500000000  0.8580636000000000  0.5525738900000000   0.7710833500000001  0.1419364000000000  0.0525738900000000   0.2710833500000000  0.3580636000000000  0.0525738900000000   0.7289166499999999  0.6419364000000001  0.5525738900000000   0.1718341500000000  0.9516074600000000  0.8452349000000000   0.8281658500000000  0.0483925400000000  0.3452349000000000   0.3281658500000000  0.4516074600000000  0.3452349000000000   0.6718341500000000  0.5483925400000000  0.8452349000000000   0.1594363900000000  0.9383931000000000  0.2614888800000000   0.8405636100000000  0.0616069000000000  0.7614888800000000   0.3405636100000000  0.4383931000000000  0.7614888800000000   0.3094047700000000  0.9920814100000001  0.7918377900000000   0.7398669300000000  0.2185637000000000  0.9805828300000000   0.2398669300000000  0.2814363000000000  0.9805828300000000   0.7601330700000000  0.7185637000000000  0.4805828300000000   0.1137379300000000  0.7625812900000000  0.0457224700000000   0.7735955600000000  0.7175476500000000  0.6220177800000000   0.2264044400000000  0.2824523500000000  0.1220177800000000   0.7264044400000000  0.2175476500000000  0.1220177800000000   0.2735955600000000  0.7824523500000000  0.6220177800000000   0.9587682500000000  0.5546201100000000  0.9783361500000000   0.0412317500000000  0.4453798900000000  0.4783361500000000   0.5412317500000000  0.0546201100000000  0.4783361500000000   0.4587682500000000  0.9453798900000000  0.9783361500000000   0.9512245800000000  0.5720000100000000  0.1219278900000000   0.0487754200000000  0.4279999900000000  0.6219278900000000   0.5487754200000000  0.0720000100000000  0.6219278900000000   0.4512245800000000  0.9279999900000000  0.1219278900000000   0.6137379300000000  0.7374187100000000  0.0457224700000000   0.3862620700000000  0.2625812900000000  0.5457224700000001   0.8862620700000000  0.2374187100000000  0.5457224700000001   0.3850035000000000  0.5617406100000000  0.4008138400000000   0.6149964999999999  0.4382593900000000  0.9008138400000000   0.1149965000000000  0.0617406100000000  0.9008138400000000   0.8850035000000001  0.9382593900000000  0.4008138400000000   0.6015682400000000  0.6929794300000001  0.8480631800000000   0.3984317600000000  0.3070205700000000  0.3480631800000000   0.8984317600000000  0.1929794300000000  0.3480631800000000   0.1015682400000000  0.8070205699999999  0.8480631800000000   0.1905952300000000  0.4920814100000000  0.2918377900000000   0.8094047700000000  0.5079185899999998  0.7918377900000000   0.2601330700000000  0.7814363000000000  0.4805828300000000   0.6905952300000000  0.0079185900000000  0.2918377900000000   0.3874403900000000  0.5408015900000001  0.7022457100000000   0.6125596099999999  0.4591984100000000  0.2022457100000000   0.1125596100000000  0.0408015900000000  0.2022457100000000   0.8874403900000000  0.9591984099999999  0.7022457100000000   0.5788225000000000  0.7050387499999999  0.2601154100000000   0.4211775000000000  0.2949612500000000  0.7601154100000000   0.9211775000000000  0.2050387500000000  0.7601154100000000   0.0788225000000000  0.7949612500000001  0.2601154100000000   0.2098102900000000  0.4706517900000000  0.8200208700000000   0.7901897099999999  0.5293482100000000  0.3200208700000000   0.2901897100000000  0.9706517900000000  0.3200208700000000   0.7098102900000001  0.0293482100000000  0.8200208700000000   0.3572963400000000  0.4962224400000000  0.0523924900000000   0.6427036600000000  0.5037775600000001  0.5523924900000000   0.1427036600000000  0.9962224400000000  0.5523924900000000   0.8572963400000000  0.0037775600000000  0.0523924900000000   0.8188847800000000  0.8486507300000000  0.9277222500000000   0.1811152200000000  0.1513492700000000  0.4277222500000000   0.6811152200000000  0.3486507300000000  0.4277222500000000   0.3188847800000000  0.6513492700000000  0.9277222500000000   0.5406150300000000  0.8284223400000000  0.7221326800000001   0.4593849700000000  0.1715776600000000  0.2221326800000000   0.9593849700000000  0.3284223400000000  0.2221326800000000   0.0406150300000000  0.6715776600000001  0.7221326800000001   0.8039983500000000  0.8506184999999999  0.1750719800000000   0.1960016500000000  0.1493815000000000  0.6750719800000000   0.3039983500000000  0.6493815000000001  0.1750719800000000   0.6960016500000000  0.3506185000000000  0.6750719800000000   0.5344774500000000  0.8284245400000000  0.3839613900000000   0.4655225500000000  0.1715754600000000  0.8839613900000000   0.9655225500000000  0.3284245400000000  0.8839613900000000   0.0344774500000000  0.6715754600000000  0.3839613900000000   0.8190459300000000  0.9640853500000000  0.5547347700000000   0.1809540700000000  0.0359146500000000  0.0547347700000000   0.6809540700000001  0.4640853500000000  0.0547347700000000   0.3190459300000000  0.5359146500000000  0.5547347700000000vasp-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