# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e8a988b-26d0-4218-8cb7-74bb073349d4/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 Sr(BO2)2 / Pa-3 (205) / materials id 8878](https://mdr.nims.go.jp/datasets/9762c245-9ace-405d-8dac-e848d71d884b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>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   1.0     9.2176075199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2176075199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2176075199999996 B O Sr  24  48  12Direct   0.8121409300000000  0.8391537800000000  0.3864313400000000   0.6135686600000000  0.1878590700000000  0.1608462200000000   0.1135686600000000  0.3121409300000000  0.8391537800000000   0.3864313400000000  0.6878590700000000  0.3391537800000000   0.3121409300000000  0.8391537800000000  0.1135686600000000   0.3391537800000000  0.3864313400000000  0.6878590700000000   0.8391537800000000  0.1135686600000000  0.3121409300000000   0.1878590700000000  0.1608462200000000  0.6135686600000000   0.1608462200000000  0.6135686600000000  0.1878590700000000   0.6878590700000000  0.3391537800000000  0.3864313400000000   0.8121409300000000  0.6608462200000000  0.8864313400000000   0.6608462200000000  0.8864313400000000  0.8121409300000000   0.1135686600000000  0.1878590700000000  0.3391537800000000   0.3391537800000000  0.1135686600000000  0.1878590700000000   0.1878590700000000  0.3391537800000000  0.1135686600000000   0.3121409300000000  0.6608462200000000  0.6135686600000000   0.8391537800000000  0.3864313400000000  0.8121409300000000   0.8864313400000000  0.8121409300000000  0.6608462200000000   0.1608462200000000  0.8864313400000000  0.6878590700000000   0.6608462200000000  0.6135686600000000  0.3121409300000000   0.6878590700000000  0.1608462200000000  0.8864313400000000   0.6135686600000000  0.3121409300000000  0.6608462200000000   0.8864313400000000  0.6878590700000000  0.1608462200000000   0.3864313400000000  0.8121409300000000  0.8391537800000000   0.5927174399999999  0.2808312900000000  0.5031197600000000   0.9072825600000000  0.7191687099999999  0.0031197600000000   0.0031197600000000  0.9072825600000000  0.7191687099999999   0.7191687099999999  0.0031197600000000  0.9072825600000000   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0.3842280900000000  0.6744110800000001   0.8255889199999999  0.2414665000000000  0.8842280900000000   0.6744110800000001  0.7585335000000000  0.3842280900000000   0.1744110800000000  0.7414665000000000  0.6157719100000000   0.6744110800000001  0.7414665000000000  0.8842280900000000   0.8842280900000000  0.6744110800000001  0.7414665000000000   0.7414665000000000  0.8842280900000000  0.6744110800000001   0.7585335000000000  0.1157719100000000  0.1744110800000000   0.3842280900000000  0.8255889199999999  0.2585335000000000   0.2585335000000000  0.3842280900000000  0.8255889199999999   0.6157719100000000  0.3255889200000000  0.2414665000000000   0.1157719100000000  0.1744110800000000  0.7585335000000000   0.2414665000000000  0.6157719100000000  0.3255889200000000   0.1744110800000000  0.7585335000000000  0.1157719100000000   0.3255889200000000  0.2414665000000000  0.6157719100000000   0.8255889199999999  0.2585335000000000  0.3842280900000000   0.0927174400000000  0.2808312900000000  0.9968802400000000   0.9968802400000000  0.0927174400000000  0.2808312900000000   0.2808312900000000  0.9968802400000000  0.0927174400000000   0.4072825600000000  0.7191687099999999  0.4968802400000000   0.4968802400000000  0.4072825600000000  0.7191687099999999   0.7191687099999999  0.4968802400000000  0.4072825600000000   0.5031197600000000  0.9072825600000000  0.7808312900000001   0.0031197600000000  0.5927174399999999  0.2191687100000000   0.7808312900000001  0.5031197600000000  0.9072825600000000   0.5927174399999999  0.2191687100000000  0.0031197600000000   0.9072825600000000  0.7808312900000001  0.5031197600000000   0.2191687100000000  0.0031197600000000  0.5927174399999999   0.3706995200000000  0.1293004800000000  0.8706995200000001   0.1293004800000000  0.8706995200000001  0.3706995200000000   0.8706995200000001  0.3706995200000000  0.1293004800000000   0.6293004799999999  0.6293004799999999  0.6293004799999999   0.6293004799999999  0.8706995200000001  0.1293004800000000   0.8706995200000001  0.1293004800000000  0.6293004799999999   0.1293004800000000  0.6293004799999999  0.8706995200000001   0.3706995200000000  0.3706995200000000  0.3706995200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000