# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8c55330-0a93-47f6-a375-7824d1f32ac3/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 CaB4O7 / P2_1/c (14) / materials id 556214](https://mdr.nims.go.jp/datasets/a7bee531-24d9-42e9-8d8c-569ba2b3955c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</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 Ca B O   1.0     7.8156711200000002    0.0000000000000000   -0.0257793700000000     0.0000000000000000    9.8713986200000008    0.0000000000000000    -7.4324831500000004    0.0000000000000000   12.3311668500000007 Ca B O   8  32  56Direct   0.5135382200000000  0.8845554400000000  0.8458820499999999   0.1427190100000000  0.0814494700000000  0.4383792300000000   0.4864617800000000  0.1154445600000000  0.1541179500000000   0.8572809900000000  0.5814494700000000  0.0616207700000000   0.1427190100000000  0.4185505300000000  0.9383792300000000   0.5135382200000000  0.6154445600000000  0.3458820500000000   0.4864617800000000  0.3845554400000000  0.6541179500000001   0.8572809900000000  0.9185505300000000  0.5616207700000000   0.7745815700000001  0.3258709500000000  0.3672232100000000   0.5827693199999999  0.4294459000000000  0.1806676800000000   0.2254184300000000  0.8258709500000000  0.1327767900000000   0.6245847900000000  0.2900588000000000  0.0497390200000000   0.3754152100000000  0.7900588000000000  0.4502609800000000   0.3754152100000000  0.7099412000000000  0.9502609800000000   0.4172306800000000  0.5705541000000001  0.8193323200000000   0.7897126999999999  0.0849224600000000  0.0340236200000000   0.2102873000000000  0.5849224600000000  0.4659763800000000   0.8010535200000000  0.6089332500000000  0.6519241800000000   0.4172306800000000  0.9294459000000000  0.3193323200000000   0.7235693000000001  0.8911733800000000  0.3012001600000000   0.7276535300000000  0.6774688700000000  0.2101104300000000   0.7235693000000001  0.6088266200000000  0.8012001600000001   0.2764307000000000  0.3911733800000000  0.1987998400000000   0.2102873000000000  0.9150775400000000  0.9659763800000000   0.2254184300000000  0.6741290500000000  0.6327767900000000   0.2764307000000000  0.1088266200000000  0.6987998399999999   0.8010535200000000  0.8910667500000000  0.1519241800000000   0.2723464700000000  0.3225311300000000  0.7898895700000000   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0.9445280800000000  0.0683307500000000   0.1820880900000000  0.2501881400000000  0.3374968700000000   0.7158023800000000  0.3270450600000000  0.2595132600000000   0.0323444700000000  0.6642706400000000  0.4077604400000000   0.6215989399999999  0.3487265900000000  0.5433144000000000   0.5109446500000000  0.8515417900000000  0.4268306700000000   0.4282921900000000  0.4747265400000000  0.1986254000000000   0.7666386400000000  0.9617286200000000  0.2227289600000000   0.6998355100000000  0.9547715300000000  0.6786824499999999   0.9006136100000000  0.6088018200000000  0.9098156300000000   0.3457376700000000  0.2522004500000000  0.7358107600000000   0.0323444700000000  0.8357293600000000  0.9077604400000000   0.3784010600000000  0.8487265900000001  0.9566856000000000   0.8179119100000000  0.7498118600000000  0.6625031299999999   0.5109446500000000  0.6484582100000000  0.9268306700000000   0.7666386400000000  0.5382713800000001  0.7227289600000000   0.5717078099999999  0.5252734600000000  0.8013745999999999   0.3001644900000000  0.0452284700000000  0.3213175500000000   0.2415830500000000  0.6363462400000000  0.9624821800000000   0.8179119100000000  0.7501881400000000  0.1625031300000000   0.2841976200000000  0.6729549400000000  0.7404867399999999   0.0993863900000000  0.1088018200000000  0.5901843700000000   0.8893505700000000  0.2177411300000000  0.4273437100000000   0.7584169500000000  0.3636537600000000  0.0375178200000000   0.2830658200000000  0.9223708300000000  0.0851032200000000   0.6998355100000000  0.5452284700000001  0.1786824500000000   0.4282921900000000  0.0252734600000000  0.6986254000000001   0.3457376700000000  0.2477995500000000  0.2358107600000000   0.9676555300000000  0.1642706400000000  0.0922395600000000   0.7158023800000000  0.1729549400000000  0.7595132600000000   0.9676555300000000  0.3357293600000000  0.5922395600000000   0.2333613600000000  0.0382713800000000  0.7772710400000000   0.6542623300000000  0.7477995500000000  0.2641892400000000   0.2841976200000000  0.8270450600000000  0.2404867400000000   0.7169341800000000  0.4223708300000000  0.4148967800000000   0.8100770500000000  0.5554719200000000  0.5683307500000000   0.0993863900000000  0.3911981800000000  0.0901843700000000   0.9006136100000000  0.8911981800000000  0.4098156300000000   0.3001644900000000  0.4547715300000000  0.8213175500000001   0.1899229500000000  0.0554719200000000  0.9316692500000000   0.7169341800000000  0.0776291700000000  0.9148967800000000   0.1820880900000000  0.2498118600000000  0.8374968700000001   0.2333613600000000  0.4617286200000000  0.2772710400000000   0.3784010600000000  0.6512734099999999  0.4566856000000000   0.4890553500000000  0.3515417900000000  0.0731693300000000   0.1106494300000000  0.7822588699999999  0.5726562900000001   0.4890553500000000  0.1484582100000000  0.5731693300000000   0.7584169500000000  0.1363462400000000  0.5375178199999999   0.6542623300000000  0.7522004500000000  0.7641892400000000   0.2415830500000000  0.8636537600000000  0.4624821800000000   0.1106494300000000  0.7177411300000001  0.0726562900000000   0.6215989399999999  0.1512734100000000  0.0433144000000000vasp-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     2 0.000 0.000 0.000