# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c6d8e9e-de91-4194-8008-1beed696c766/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 Sr3Y2(BO3)4 / Pna2_1 (33) / materials id 561157](https://mdr.nims.go.jp/datasets/b073640e-9645-46ed-bf43-e0960b5bc66b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>  48</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 Sr Y B O   1.0     7.2556707400000002    0.0000000000000000    0.0000000000000000    -0.0000000100000000    8.6426801100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.1618105400000012 Sr Y B O  12   8  16  48Direct   0.0352749500000000  0.6626846600000000  0.2252448600000000   0.3009132100000000  0.6526698600000000  0.6812641699999999   0.6990867900000000  0.3473301400000000  0.1812641700000000   0.8298760900000000  0.8497308100000001  0.4308286300000000   0.6701239100000000  0.3497308100000000  0.9308286300000000   0.1701239100000000  0.1502691900000000  0.9308286300000000   0.3298760900000000  0.6502691899999999  0.4308286300000000   0.8009132100000000  0.8473301400000000  0.6812641699999999   0.1990867900000000  0.1526698600000000  0.1812641700000000   0.4647250500000000  0.1626846600000000  0.7252448600000000   0.9647250500000000  0.3373153400000000  0.7252448600000000   0.5352749500000000  0.8373153400000000  0.2252448600000000   0.4994508800000000  0.1769788300000000  0.3909697100000000   0.6814940600000000  0.4704419600000000  0.5571492800000000   0.1814940600000000  0.0295580400000000  0.5571492800000000   0.5005491200000001  0.8230211700000000  0.8909697100000000   0.0005491200000000  0.6769788299999999  0.8909697100000000   0.9994508800000000  0.3230211700000000  0.3909697100000000   0.3185059400000000  0.5295580400000000  0.0571492800000000   0.8185059400000000  0.9704419600000000  0.0571492800000000   0.1731856800000000  0.9566920200000000  0.3561427000000000   0.6523648200000001  0.5654517600000000  0.7663591300000000   0.4864734300000000  0.1260414200000000  0.0513106100000000   0.8268143200000000  0.0433079800000000  0.8561427000000000   0.0135265700000000  0.6260414200000000  0.5513106100000000   0.2846911700000000  0.3482080500000000  0.5537694000000000   0.8476351799999999  0.0654517600000000  0.2663591300000000   0.7153088300000000  0.6517919500000000  0.0537694000000000   0.6731856800000000  0.5433079800000000  0.3561427000000000   0.9864734300000000  0.3739585800000000  0.0513106100000000   0.3476351800000000  0.4345482400000000  0.2663591300000000   0.5135265700000000  0.8739585800000000  0.5513106100000000   0.7846911700000000  0.1517919500000000  0.5537694000000000   0.1523648200000000  0.9345482400000000  0.7663591300000000   0.2153088300000000  0.8482080500000000  0.0537694000000000   0.3268143200000000  0.4566920200000000  0.8561427000000000   0.5865326000000000  0.4519438200000000  0.4157746200000000   0.8849785200000000  0.1939140500000000  0.8467065499999999   0.8905978700000000  0.9718189500000000  0.2005903000000000   0.4627878700000000  0.9563469600000000  0.4805241800000000   0.2078981500000000  0.4687698100000000  0.3218324800000000   0.7078981500000000  0.0312301900000000  0.3218324800000000   0.9627878700000000  0.5436530399999999  0.4805241800000000   0.5563843300000000  0.0738000700000000  0.1259632900000000   0.9436156700000000  0.5738000700000000  0.6259632900000001   0.3849785200000000  0.3060859600000000  0.8467065499999999   0.6094021300000000  0.4718189500000000  0.7005903099999999   0.1307702800000000  0.9886010700000000  0.0593383100000000   0.6840505299999999  0.9857321999999999  0.8091927900000000   0.2776048500000000  0.7688486100000000  0.1217587000000000   0.9134674000000000  0.9519438200000000  0.9157746200000000   0.4401890600000000  0.2948665000000000  0.2735776200000000   0.3905978700000000  0.5281810499999999  0.2005903100000000   0.2656638600000000  0.2713040700000000  0.4781940200000000   0.1094021300000000  0.0281810500000000  0.7005903000000000   0.3692297200000000  0.4886010700000000  0.5593383100000000   0.9401890600000000  0.2051335000000000  0.2735776200000000   0.2223951500000000  0.2688486100000000  0.6217587000000000   0.7776048500000000  0.7311513900000000  0.1217587000000000   0.0865326000000000  0.0480561800000000  0.4157746200000000   0.4134674000000000  0.5480561800000000  0.9157746200000000   0.6150214800000000  0.6939140400000000  0.3467065500000000   0.1840505300000000  0.5142678000000001  0.8091927900000000   0.3841457200000000  0.2615088800000000  0.0473086200000000   0.7223951500000000  0.2311513900000000  0.6217587000000000   0.4436156700000000  0.9261999300000000  0.6259632900000001   0.8692297200000000  0.0113989300000000  0.5593383100000000   0.7921018500000000  0.5312301900000000  0.8218324800000000   0.7343361400000000  0.7286959300000000  0.9781940200000000   0.2921018500000000  0.9687698100000000  0.8218324800000000   0.1150214800000000  0.8060859499999999  0.3467065500000000   0.5598109400000000  0.7051335000000001  0.7735776200000000   0.1158542800000000  0.7615088800000001  0.5473086200000000   0.5372121300000000  0.0436530400000000  0.9805241800000000   0.0563843300000000  0.4261999300000000  0.1259632900000000   0.0598109400000000  0.7948665000000000  0.7735776200000000   0.0372121300000000  0.4563469600000000  0.9805241800000000   0.6307702800000000  0.5113989299999999  0.0593383100000000   0.7656638600000000  0.2286959300000000  0.4781940200000000   0.6158542800000000  0.7384911199999999  0.5473086200000000   0.8841457200000000  0.2384911200000000  0.0473086200000000   0.3159494700000000  0.0142678000000000  0.3091927900000000   0.8159494700000001  0.4857322000000000  0.3091927900000000   0.2343361400000000  0.7713040700000000  0.9781940200000000vasp-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