# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e61c21d-cc68-41bc-9f79-5da9fcc12133/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 NaSiBO4 / P2_1/c (14) / materials id 558181](https://mdr.nims.go.jp/datasets/c106b5a2-52c9-4e67-b26e-71df5200de7f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</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 Na Si B O   1.0     8.0051797100000002    0.0000000200000000    0.0022986200000000     0.0000000300000000    7.7275647799999998   -0.0000000200000000    -7.9826422399999997   -0.0000000400000000   13.9919849299999992 Na Si B O  12  12  12  48Direct   0.0025666300000000  0.9859078700000000  0.2493979600000000   0.9974333700000000  0.4859077400000000  0.2506020400000000   0.3585662400000000  0.5298880900000000  0.0878984500000000   0.6414337600000000  0.0298880700000000  0.4121015500000000   0.7053188400000000  0.4646290600000000  0.4326472000000000   0.2946811600000000  0.5353709400000000  0.5673528000000000   0.0025666300000000  0.5140922600000000  0.7493979600000000   0.2946811500000000  0.9646291000000000  0.0673528000000000   0.7053188500000001  0.0353709000000000  0.9326472000000000   0.6414337600000000  0.4701119100000000  0.9121015500000000   0.9974333700000000  0.0140921300000000  0.7506020400000000   0.3585662400000000  0.9701119300000000  0.5878984500000000   0.3176937000000000  0.2087260700000000  0.2379812100000000   0.3383646200000000  0.7029380400000000  0.4069374600000000   0.6823063400000000  0.7087260500000000  0.2620188100000000   0.6823063000000000  0.7912739300000000  0.7620187899999999   0.0258374700000000  0.2982288900000000  0.9184699900000000   0.3176936600000000  0.2912739500000000  0.7379811900000000   0.3383646400000000  0.7970619500000000  0.9069374600000000   0.9741625300000000  0.7017711099999999  0.0815300100000000   0.0258374700000000  0.2017711100000000  0.4184700000000000   0.6616353800000000  0.2970619600000000  0.5930625400000000   0.9741625300000000  0.7982288900000000  0.5815300000000000   0.6616353600000000  0.2029380500000000  0.0930625400000000   0.0191431900000000  0.6732671000000000  0.9186918300000000   0.6820813800000001  0.1716621200000000  0.7605741600000000   0.9808568100000000  0.1732671000000000  0.5813081700000000   0.3424120900000000  0.3262184200000000  0.4093666700000000   0.0191431900000000  0.8267329000000000  0.4186918300000000   0.6820813900000000  0.3283378800000000  0.2605741600000000   0.9808568100000000  0.3267329000000000  0.0813081700000000   0.3179186200000000  0.8283378800000000  0.2394258400000000   0.3424120800000000  0.1737815800000000  0.9093666600000000   0.6575879200000000  0.8262184200000000  0.0906333400000000   0.3179186100000000  0.6716621199999999  0.7394258400000000   0.6575879099999999  0.6737815800000000  0.5906333300000000   0.6050068700000000  0.3300439800000000  0.1564752400000000   0.1108624000000000  0.7200212699999999  0.3766824600000000   0.5459766900000000  0.2532610900000000  0.2870887700000000   0.4694714200000000  0.7490957000000000  0.0206752700000000   0.7266838500000000  0.5080106900000000  0.2984135900000000   0.3949931300000000  0.6699560200000000  0.8435247600000000   0.3758114100000000  0.9958657500000000  0.8866942200000000   0.4694714100000000  0.7509042900000000  0.5206752600000000   0.6241886000000000  0.4958657400000000  0.6133057800000000   0.1905902300000000  0.1669910900000000  0.6454084700000000   0.8980510800000000  0.5026192300000000  0.0674828700000000   0.1019489200000000  0.4973807700000000  0.9325171300000000   0.2733161500000000  0.4919893100000000  0.7015864100000000   0.3758114000000000  0.5041342599999998  0.3866942200000000   0.9328271100000000  0.2544656400000000  0.9865548800000000   0.8891375900000000  0.2200212800000000  0.1233175300000000   0.1019489200000000  0.0026192300000000  0.4325171300000000   0.7888651100000000  0.8286863400000000  0.0509764900000000   0.1108624100000000  0.7799787200000000  0.8766824700000000   0.0671728900000000  0.7544656400000000  0.5134451200000000   0.6241885899999999  0.0041342500000000  0.1133057800000000   0.7447103700000000  0.7741909600000000  0.6795958300000000   0.2111348900000000  0.3286863400000000  0.4490235200000000   0.3949931300000000  0.8300439900000001  0.3435247500000000   0.4540233000000000  0.7532611000000000  0.2129112300000000   0.8980510800000000  0.9973807700000000  0.5674828700000000   0.5459767000000000  0.2467389000000000  0.7870887700000000   0.1362672200000000  0.7698605100000000  0.6935827999999999   0.8637327600000000  0.2698605100000000  0.8064172000000001   0.2552896300000000  0.2258090400000000  0.3204041700000000   0.2733161600000000  0.0080106800000000  0.2015864100000000   0.7266838400000000  0.9919893200000000  0.7984135900000000   0.8891376000000000  0.2799787300000000  0.6233175399999999   0.8094097900000000  0.6669910900000000  0.8545915300000000   0.2552896200000000  0.2741909500000000  0.8204041700000000   0.7888651100000000  0.6713136600000000  0.5509764800000000   0.9328271100000000  0.2455343600000000  0.4865548800000000   0.5305285800000000  0.2509043000000000  0.9793247300000000   0.8094097700000000  0.8330089100000000  0.3545915300000000   0.7447103800000000  0.7258090500000001  0.1795958300000000   0.0671728900000000  0.7455343600000000  0.0134451200000000   0.4540233100000000  0.7467389099999999  0.7129112300000000   0.6050068700000000  0.1699560100000000  0.6564752500000000   0.5305285900000001  0.2490957100000000  0.4793247400000000   0.1905902100000000  0.3330089100000000  0.1454084700000000   0.8637327800000000  0.2301394900000000  0.3064172000000000   0.1362672400000000  0.7301394900000000  0.1935828000000000   0.2111348900000000  0.1713136600000000  0.9490235100000000vasp-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     3     1 0.000 0.000 0.000