# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4c06abd-efe5-4f77-b61b-bc32e2dbf802/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 Sr3Er2(BO3)4 / Pna2_1 (33) / materials id 13960](https://mdr.nims.go.jp/datasets/09cf0661-43f0-4ffa-ae73-4b8ee1a0f76e)

## 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>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_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 Er   1.0     7.2410179699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5892415199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.1123268300000007 B O Sr Er  16  48  12   8Direct   0.4854084200000000  0.8739300500000000  0.0563482600000000   0.5145915800000000  0.1260699500000000  0.5563482600000000   0.0145915800000000  0.3739300500000000  0.5563482600000000   0.9854084200000000  0.6260699500000000  0.0563482600000000   0.7869219000000001  0.8471340400000000  0.5592030800000001   0.2130781000000000  0.1528659600000000  0.0592030800000000   0.7130780999999999  0.3471340400000000  0.0592030800000000   0.2869219000000000  0.6528659600000000  0.5592030800000001   0.8489851200000000  0.9331806000000000  0.2725528900000000   0.1510148800000000  0.0668194000000000  0.7725528900000000   0.6510148800000000  0.4331806000000000  0.7725528900000000   0.3489851200000000  0.5668194000000000  0.2725528900000000   0.8248441200000000  0.9588793100000000  0.8630150000000000   0.1751558800000000  0.0411206900000000  0.3630150000000000   0.6751558799999999  0.4588793100000000  0.3630150000000000   0.3248441200000000  0.5411206900000001  0.8630150000000000   0.8824102800000000  0.7622290500000000  0.0521403300000000   0.1175897200000000  0.2377709500000000  0.5521403300000001   0.6175897200000000  0.2622290500000000  0.5521403300000001   0.3824102800000000  0.7377709500000000  0.0521403300000000   0.5565696300000000  0.9252392500000000  0.1311923100000000   0.4434303700000000  0.0747607500000000  0.6311923100000000   0.9434303700000000  0.4252392500000000  0.6311923100000000   0.0565696300000000  0.5747607500000000  0.1311923100000000   0.5356277000000000  0.9581549900000000  0.9858352200000000   0.4643723000000000  0.0418450100000000  0.4858352200000000   0.9643723000000000  0.4581549900000000  0.4858352200000000   0.0356277000000000  0.5418450100000001  0.9858352200000000   0.7205050000000000  0.7671598300000000  0.6266299000000000   0.2794950000000000  0.2328401700000000  0.1266299000000000   0.7794950000000000  0.2671598300000000  0.1266299000000000   0.2205050000000000  0.7328401700000000  0.6266299000000000   0.7696772500000000  0.7703272500000000  0.4831556400000000   0.2303227500000000  0.2296727500000000  0.9831556400000000   0.7303227500000000  0.2703272500000000  0.9831556400000000   0.2696772500000000  0.7296727500000000  0.4831556400000000   0.1272726100000000  0.0123174200000000  0.0658957500000000   0.8727273900000000  0.9876825800000000  0.5658957499999999   0.3727273900000000  0.5123174200000000  0.5658957499999999   0.6272726100000000  0.4876825800000000  0.0658957500000000   0.7086932400000000  0.9669911700000000  0.3281597400000000   0.2913067600000000  0.0330088300000000  0.8281597400000000   0.7913067600000000  0.4669911700000000  0.8281597400000000   0.2086932400000000  0.5330088300000000  0.3281597400000000   0.9467867000000000  0.7957576000000000  0.2813969700000000   0.0532133000000000  0.2042424000000000  0.7813969700000000   0.5532133000000000  0.2957576000000000  0.7813969700000000   0.4467867000000000  0.7042424000000000  0.2813969700000000   0.1131980800000000  0.9756094400000000  0.7048090900000000   0.8868019200000000  0.0243905600000000  0.2048090900000000   0.3868019200000000  0.4756094400000000  0.2048090900000000   0.6131980800000000  0.5243905600000001  0.7048090900000000   0.3190439000000000  0.9812873100000000  0.3173425100000000   0.6809561000000000  0.0187126900000000  0.8173425100000000   0.1809561000000000  0.4812873100000000  0.8173425100000000   0.8190439000000000  0.5187126900000000  0.3173425100000000   0.8829342900000000  0.8077597700000000  0.8511974000000000   0.1170657100000000  0.1922402300000000  0.3511974000000000   0.6170657100000000  0.3077597700000000  0.3511974000000000   0.3829342900000000  0.6922402300000000  0.8511974000000000   0.0863164600000000  0.9523140800000000  0.4235370400000000   0.9136835400000000  0.0476859200000000  0.9235370400000000   0.4136835400000000  0.4523140800000000  0.9235370400000000   0.5863164599999999  0.5476859199999999  0.4235370400000000   0.1687563700000000  0.8498630000000000  0.9364434200000000   0.8312436300000000  0.1501370000000000  0.4364434200000000   0.3312436300000000  0.3498630000000000  0.4364434200000000   0.6687563700000000  0.6501370000000000  0.9364434200000000   0.4637486400000000  0.8395519900000000  0.7309808900000000   0.5362513600000001  0.1604480100000000  0.2309808900000000   0.0362513600000000  0.3395519900000000  0.2309808900000000   0.9637486400000000  0.6604480100000000  0.7309808900000000   0.2009890200000000  0.8463444200000000  0.1872149600000000   0.7990109800000000  0.1536555800000000  0.6872149599999999   0.2990109800000000  0.3463444200000000  0.6872149599999999   0.7009890200000000  0.6536555800000000  0.1872149600000000   0.5041798700000000  0.8211696400000000  0.3978796500000000   0.4958201300000000  0.1788303600000000  0.8978796500000000   0.9958201300000000  0.3211696400000000  0.8978796500000000   0.0041798700000000  0.6788303600000001  0.3978796500000000   0.1826705000000000  0.9712021100000000  0.5627699100000000   0.8173295000000000  0.0287978900000000  0.0627699100000000   0.3173295000000000  0.4712021100000000  0.0627699100000000   0.6826705000000000  0.5287978900000000  0.5627699100000000vasp-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