element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 21:08:47 -216.209777 0.7069 BFGS: 1 21:08:47 -216.247713 0.7327 BFGS: 2 21:08:47 -216.311982 0.7157 BFGS: 3 21:08:47 -216.364670 0.6317 BFGS: 4 21:08:47 -216.421474 0.5231 BFGS: 5 21:08:47 -216.479209 0.4708 BFGS: 6 21:08:47 -216.536664 0.5072 BFGS: 7 21:08:47 -216.593587 0.5421 BFGS: 8 21:08:47 -216.650147 0.5626 BFGS: 9 21:08:47 -216.706624 0.5727 BFGS: 10 21:08:47 -216.762973 0.5749 BFGS: 11 21:08:47 -216.819204 0.5705 BFGS: 12 21:08:47 -216.875172 0.5607 BFGS: 13 21:08:47 -216.930490 0.5451 BFGS: 14 21:08:47 -216.985168 0.5237 BFGS: 15 21:08:47 -217.038725 0.5081 BFGS: 16 21:08:47 -217.090811 0.4866 BFGS: 17 21:08:47 -217.141168 0.4809 BFGS: 18 21:08:47 -217.188806 0.5067 BFGS: 19 21:08:47 -217.233377 0.5239 BFGS: 20 21:08:47 -217.275299 0.5314 BFGS: 21 21:08:47 -217.314694 0.5308 BFGS: 22 21:08:47 -217.352039 0.5217 BFGS: 23 21:08:47 -217.387864 0.5035 BFGS: 24 21:08:47 -217.423016 0.4744 BFGS: 25 21:08:47 -217.458092 0.4344 BFGS: 26 21:08:47 -217.494077 0.4263 BFGS: 27 21:08:47 -217.532243 0.4606 BFGS: 28 21:08:47 -217.575359 0.4885 BFGS: 29 21:08:47 -217.627920 0.4940 BFGS: 30 21:08:47 -217.692551 0.4179 BFGS: 31 21:08:47 -217.730758 0.2935 BFGS: 32 21:08:47 -217.758852 0.1951 BFGS: 33 21:08:47 -217.774196 0.1961 BFGS: 34 21:08:47 -217.785546 0.1749 BFGS: 35 21:08:47 -217.798454 0.1989 BFGS: 36 21:08:47 -217.806457 0.1903 BFGS: 37 21:08:47 -217.814586 0.1705 BFGS: 38 21:08:48 -217.829242 0.2102 BFGS: 39 21:08:48 -217.856828 0.2705 BFGS: 40 21:08:48 -217.890025 0.3472 BFGS: 41 21:08:48 -217.926303 0.3691 BFGS: 42 21:08:48 -217.959096 0.3006 BFGS: 43 21:08:48 -217.978388 0.2228 BFGS: 44 21:08:48 -217.995806 0.2395 BFGS: 45 21:08:48 -218.007899 0.2698 BFGS: 46 21:08:48 -218.016530 0.2738 BFGS: 47 21:08:48 -218.021293 0.2525 BFGS: 48 21:08:48 -218.023784 0.2294 BFGS: 49 21:08:48 -218.029391 0.1765 BFGS: 50 21:08:48 -218.036365 0.1393 BFGS: 51 21:08:48 -218.043312 0.1681 BFGS: 52 21:08:48 -218.050454 0.1852 BFGS: 53 21:08:48 -218.057669 0.1934 BFGS: 54 21:08:48 -218.064948 0.1973 BFGS: 55 21:08:48 -218.072234 0.1971 BFGS: 56 21:08:48 -218.079453 0.1932 BFGS: 57 21:08:48 -218.086635 0.1849 BFGS: 58 21:08:48 -218.093826 0.1718 BFGS: 59 21:08:48 -218.100808 0.1541 BFGS: 60 21:08:48 -218.107463 0.1307 BFGS: 61 21:08:48 -218.113555 0.0994 BFGS: 62 21:08:48 -218.118572 0.0721 BFGS: 63 21:08:48 -218.120523 0.0480 BFGS: 64 21:08:48 -218.121110 0.0269 BFGS: 65 21:08:48 -218.121488 0.0303 BFGS: 66 21:08:48 -218.121548 0.0232 BFGS: 67 21:08:48 -218.121584 0.0215 BFGS: 68 21:08:48 -218.121646 0.0193 BFGS: 69 21:08:48 -218.121748 0.0167 BFGS: 70 21:08:48 -218.121911 0.0208 BFGS: 71 21:08:48 -218.122138 0.0254 BFGS: 72 21:08:48 -218.122363 0.0236 BFGS: 73 21:08:48 -218.122493 0.0145 BFGS: 74 21:08:48 -218.122536 0.0059 BFGS: 75 21:08:48 -218.122547 0.0038 BFGS: 76 21:08:48 -218.122551 0.0035 BFGS: 77 21:08:48 -218.122553 0.0037 BFGS: 78 21:08:48 -218.122554 0.0037 BFGS: 79 21:08:48 -218.122555 0.0036 BFGS: 80 21:08:48 -218.122557 0.0033 BFGS: 81 21:08:48 -218.122562 0.0036 BFGS: 82 21:08:48 -218.122569 0.0045 BFGS: 83 21:08:48 -218.122579 0.0040 BFGS: 84 21:08:48 -218.122586 0.0026 BFGS: 85 21:08:48 -218.122588 0.0010 BFGS: 86 21:08:48 -218.122589 0.0004 BFGS: 87 21:08:48 -218.122589 0.0002 BFGS: 88 21:08:48 -218.122589 0.0001 BFGS: 89 21:08:48 -218.122589 0.0000 BFGS: 90 21:08:48 -218.122589 0.0000 BFGS: 91 21:08:48 -218.122589 0.0000 BFGS: 92 21:08:48 -218.122589 0.0000 BFGS: 93 21:08:48 -218.122589 0.0000 BFGS: 94 21:08:48 -218.122589 0.0000 BFGS: 95 21:08:48 -218.122589 0.0000 BFGS: 96 21:08:48 -218.122589 0.0000 BFGS: 97 21:08:48 -218.122589 0.0000 Minimization converged after 97 steps. Maximum force component: 6.7073141181173094e-09 eV/Angstrom Maximum stress component: 1.279101767232479e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.04289452 0.03821225 0.78264927] [0.04289452 0.96178775 0.28264927] [0.54289452 0.53821225 0.78264927] [0.54289452 0.46178775 0.28264927] [0.31967843 0.83317447 0.66809046] [0.31967843 0.16682553 0.16809046] [0.81967843 0.33317447 0.66809046] [0.81967843 0.66682553 0.16809046] [0.49337594 0.13144193 0.72893559] [0.49337594 0.86855807 0.22893559] [0.99337594 0.63144193 0.72893559] [0.99337594 0.36855807 0.22893559] [0.60984816 0.92899449 0.97707271] [0.60984816 0.07100551 0.47707271] [0.10984816 0.42899449 0.97707271] [0.10984816 0.57100551 0.47707271] [0.36200239 0.98359138 0.79070054] [0.36200239 0.01640862 0.29070054] [0.86200239 0.48359138 0.79070054] [0.86200239 0.51640862 0.29070054] [0.24110055 0.64365139 0.66255142] [0.24110055 0.35634861 0.16255142] [0.74110055 0.14365139 0.66255142] [0.74110055 0.85634861 0.16255142]] cellpar = Cell([[4.927728161337317, -1.6439140515492536e-18, 0.10224605220182603], [-2.6983943589016836e-18, 8.212809504335903, -1.1355365153049512e-17], [-4.533247537695812, -9.331385607930597e-18, 7.887207029938807]]) forces = [[ 1.67254446e-09 -2.31914314e-11 -2.93813732e-09] [ 1.67254446e-09 2.31914314e-11 -2.93813732e-09] [ 1.67254446e-09 -2.31914314e-11 -2.93813732e-09] [ 1.67254446e-09 2.31914314e-11 -2.93813732e-09] [-2.10146397e-09 1.11707408e-09 -1.64697958e-09] [-2.10146397e-09 -1.11707408e-09 -1.64697958e-09] [-2.10146397e-09 1.11707408e-09 -1.64697958e-09] [-2.10146397e-09 -1.11707408e-09 -1.64697958e-09] [ 3.41878573e-10 1.04135582e-09 -3.09644740e-09] [ 3.41878573e-10 -1.04135582e-09 -3.09644740e-09] [ 3.41878573e-10 1.04135582e-09 -3.09644740e-09] [ 3.41878573e-10 -1.04135582e-09 -3.09644740e-09] [ 7.29155679e-10 1.42528539e-09 4.59199432e-09] [ 7.29155679e-10 -1.42528539e-09 4.59199432e-09] [ 7.29155679e-10 1.42528539e-09 4.59199432e-09] [ 7.29155679e-10 -1.42528539e-09 4.59199432e-09] [ 2.23933793e-10 -2.57988736e-09 -3.61774451e-09] [ 2.23933793e-10 2.57988736e-09 -3.61774451e-09] [ 2.23933793e-10 -2.57988736e-09 -3.61774451e-09] [ 2.23933793e-10 2.57988736e-09 -3.61774451e-09] [-8.66047023e-10 1.84112616e-09 6.70731412e-09] [-8.66047023e-10 -1.84112616e-09 6.70731412e-09] [-8.66047023e-10 1.84112616e-09 6.70731412e-09] [-8.66047023e-10 -1.84112616e-09 6.70731412e-09]] stress = [ 3.49731103e-11 1.16830387e-10 -1.09462612e-10 -5.17275329e-29 -1.27910177e-10 -4.77819546e-29] energy per atom = -9.088441192948233 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 21:08:50 -215.420049 2.8899 BFGS: 1 21:08:50 -216.084997 0.8003 BFGS: 2 21:08:50 -216.157889 0.6397 BFGS: 3 21:08:50 -216.209452 0.5317 BFGS: 4 21:08:50 -216.252566 0.4475 BFGS: 5 21:08:50 -216.278143 0.4181 BFGS: 6 21:08:50 -216.323227 0.5000 BFGS: 7 21:08:50 -216.368282 0.6390 BFGS: 8 21:08:50 -216.414742 0.6989 BFGS: 9 21:08:50 -216.461721 0.7155 BFGS: 10 21:08:50 -216.508320 0.7078 BFGS: 11 21:08:50 -216.553843 0.6833 BFGS: 12 21:08:50 -216.597969 0.6460 BFGS: 13 21:08:50 -216.640163 0.5994 BFGS: 14 21:08:50 -216.680050 0.5437 BFGS: 15 21:08:50 -216.717200 0.4812 BFGS: 16 21:08:50 -216.751296 0.4132 BFGS: 17 21:08:50 -216.782200 0.3901 BFGS: 18 21:08:50 -216.809698 0.3728 BFGS: 19 21:08:50 -216.833655 0.3503 BFGS: 20 21:08:50 -216.854051 0.3214 BFGS: 21 21:08:50 -216.871138 0.2859 BFGS: 22 21:08:50 -216.885214 0.2431 BFGS: 23 21:08:50 -216.896771 0.2161 BFGS: 24 21:08:50 -216.906675 0.2495 BFGS: 25 21:08:50 -216.915879 0.2841 BFGS: 26 21:08:50 -216.925817 0.3156 BFGS: 27 21:08:50 -216.935213 0.3229 BFGS: 28 21:08:50 -216.943496 0.3018 BFGS: 29 21:08:50 -216.948423 0.2704 BFGS: 30 21:08:50 -216.954565 0.2248 BFGS: 31 21:08:50 -216.963538 0.1597 BFGS: 32 21:08:50 -216.972785 0.1285 BFGS: 33 21:08:50 -216.979851 0.1213 BFGS: 34 21:08:50 -216.984211 0.0818 BFGS: 35 21:08:50 -216.986412 0.0709 BFGS: 36 21:08:50 -216.988261 0.0822 BFGS: 37 21:08:50 -216.989559 0.0709 BFGS: 38 21:08:50 -216.990714 0.0453 BFGS: 39 21:08:50 -216.991833 0.0517 BFGS: 40 21:08:50 -216.993053 0.0548 BFGS: 41 21:08:50 -216.994148 0.0603 BFGS: 42 21:08:50 -216.994953 0.0541 BFGS: 43 21:08:50 -216.995502 0.0351 BFGS: 44 21:08:50 -216.995853 0.0260 BFGS: 45 21:08:50 -216.996066 0.0236 BFGS: 46 21:08:50 -216.996178 0.0215 BFGS: 47 21:08:50 -216.996265 0.0211 BFGS: 48 21:08:50 -216.996360 0.0183 BFGS: 49 21:08:50 -216.996457 0.0196 BFGS: 50 21:08:50 -216.996543 0.0189 BFGS: 51 21:08:50 -216.996613 0.0132 BFGS: 52 21:08:50 -216.996674 0.0110 BFGS: 53 21:08:50 -216.996723 0.0113 BFGS: 54 21:08:50 -216.996764 0.0118 BFGS: 55 21:08:50 -216.996811 0.0109 BFGS: 56 21:08:50 -216.996872 0.0096 BFGS: 57 21:08:50 -216.996931 0.0092 BFGS: 58 21:08:50 -216.996967 0.0066 BFGS: 59 21:08:50 -216.996980 0.0041 BFGS: 60 21:08:50 -216.996984 0.0018 BFGS: 61 21:08:50 -216.996986 0.0017 BFGS: 62 21:08:50 -216.996986 0.0018 BFGS: 63 21:08:50 -216.996986 0.0018 BFGS: 64 21:08:50 -216.996987 0.0018 BFGS: 65 21:08:50 -216.996987 0.0018 BFGS: 66 21:08:50 -216.996988 0.0022 BFGS: 67 21:08:50 -216.996990 0.0031 BFGS: 68 21:08:50 -216.996993 0.0031 BFGS: 69 21:08:50 -216.996994 0.0019 BFGS: 70 21:08:50 -216.996995 0.0005 BFGS: 71 21:08:50 -216.996995 0.0001 BFGS: 72 21:08:50 -216.996995 0.0000 BFGS: 73 21:08:50 -216.996995 0.0000 BFGS: 74 21:08:50 -216.996995 0.0000 BFGS: 75 21:08:50 -216.996995 0.0000 BFGS: 76 21:08:50 -216.996995 0.0000 BFGS: 77 21:08:50 -216.996995 0.0000 BFGS: 78 21:08:50 -216.996995 0.0000 Minimization converged after 78 steps. Maximum force component: 8.011178129231721e-09 eV/Angstrom Maximum stress component: 1.8294797323717885e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20493378 0.9216825 0.96284044] [0.20493378 0.0783175 0.46284044] [0.70493378 0.4216825 0.96284044] [0.70493378 0.5783175 0.46284044] [0.89005047 0.99843601 0.77064181] [0.89005047 0.00156399 0.27064181] [0.39005047 0.49843601 0.77064181] [0.39005047 0.50156399 0.27064181] [0.50723864 0.05169562 0.11838123] [0.50723864 0.94830438 0.61838123] [0.00723864 0.55169562 0.11838123] [0.00723864 0.44830438 0.61838123] [0.54834164 0.25926923 0.48407813] [0.54834164 0.74073077 0.98407813] [0.04834164 0.75926923 0.48407813] [0.04834164 0.24073077 0.98407813] [0.50232172 0.45859219 0.4995297 ] [0.50232172 0.54140781 0.9995297 ] [0.00232172 0.95859219 0.4995297 ] [0.00232172 0.04140781 0.9995297 ] [0.45197373 0.08208005 0.4140587 ] [0.45197373 0.91791995 0.9140587 ] [0.95197373 0.58208005 0.4140587 ] [0.95197373 0.41791995 0.9140587 ]] cellpar = Cell([[6.6754997534668385, 1.5330864876174845e-19, -0.028900836037646715], [1.8442664186672728e-19, 7.888923654739655, -7.454675193288085e-18], [0.8448153309318837, -4.947454393219195e-18, 5.406071011017627]]) forces = [[-2.73004752e-09 2.35936874e-09 -3.43677296e-10] [-2.73004752e-09 -2.35936874e-09 -3.43677296e-10] [-2.73004752e-09 2.35936874e-09 -3.43677296e-10] [-2.73004752e-09 -2.35936874e-09 -3.43677296e-10] [-1.72931634e-09 9.31198348e-11 8.75881936e-10] [-1.72931634e-09 -9.31198348e-11 8.75881936e-10] [-1.72931634e-09 9.31198348e-11 8.75881936e-10] [-1.72931634e-09 -9.31198348e-11 8.75881936e-10] [ 5.56729225e-09 5.76366845e-09 -2.11405049e-09] [ 5.56729225e-09 -5.76366845e-09 -2.11405049e-09] [ 5.56729225e-09 5.76366845e-09 -2.11405049e-09] [ 5.56729225e-09 -5.76366845e-09 -2.11405049e-09] [ 2.41859320e-09 2.00531675e-09 -5.28038111e-10] [ 2.41859320e-09 -2.00531675e-09 -5.28038111e-10] [ 2.41859320e-09 2.00531675e-09 -5.28038111e-10] [ 2.41859320e-09 -2.00531675e-09 -5.28038111e-10] [ 4.48465600e-09 8.48297509e-10 -1.26809739e-09] [ 4.48465600e-09 -8.48297509e-10 -1.26809739e-09] [ 4.48465600e-09 8.48297509e-10 -1.26809739e-09] [ 4.48465600e-09 -8.48297509e-10 -1.26809739e-09] [-8.01117813e-09 5.26425120e-09 3.37798534e-09] [-8.01117813e-09 -5.26425120e-09 3.37798534e-09] [-8.01117813e-09 5.26425120e-09 3.37798534e-09] [-8.01117813e-09 -5.26425120e-09 3.37798534e-09]] stress = [ 1.82947973e-10 -8.56279596e-11 -8.90984018e-11 3.88405569e-30 -1.52712457e-10 -6.88412749e-30] energy per atom = -9.041541463774607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1