element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 14:00:33 -364.259521 1.920886 BFGS: 1 14:00:33 -365.054000 0.784311 BFGS: 2 14:00:33 -365.230894 0.468538 BFGS: 3 14:00:34 -365.337182 0.470270 BFGS: 4 14:00:34 -365.399128 0.273616 BFGS: 5 14:00:34 -365.423071 0.228132 BFGS: 6 14:00:34 -365.447142 0.224109 BFGS: 7 14:00:34 -365.460951 0.206467 BFGS: 8 14:00:34 -365.468109 0.217943 BFGS: 9 14:00:34 -365.472894 0.221717 BFGS: 10 14:00:34 -365.477910 0.220178 BFGS: 11 14:00:34 -365.482381 0.213862 BFGS: 12 14:00:34 -365.485740 0.206197 BFGS: 13 14:00:34 -365.488688 0.199131 BFGS: 14 14:00:34 -365.493061 0.189577 BFGS: 15 14:00:34 -365.499887 0.176528 BFGS: 16 14:00:34 -365.507032 0.167067 BFGS: 17 14:00:34 -365.514570 0.184125 BFGS: 18 14:00:34 -365.522288 0.194576 BFGS: 19 14:00:34 -365.529976 0.197346 BFGS: 20 14:00:34 -365.537479 0.194515 BFGS: 21 14:00:34 -365.544679 0.187529 BFGS: 22 14:00:35 -365.551487 0.177416 BFGS: 23 14:00:35 -365.557841 0.164934 BFGS: 24 14:00:35 -365.563695 0.150653 BFGS: 25 14:00:35 -365.569017 0.135017 BFGS: 26 14:00:35 -365.573789 0.118389 BFGS: 27 14:00:35 -365.578008 0.101099 BFGS: 28 14:00:35 -365.581681 0.088654 BFGS: 29 14:00:35 -365.584829 0.076531 BFGS: 30 14:00:35 -365.587493 0.063003 BFGS: 31 14:00:35 -365.589739 0.055935 BFGS: 32 14:00:35 -365.591661 0.054370 BFGS: 33 14:00:35 -365.593482 0.055281 BFGS: 34 14:00:35 -365.595521 0.057827 BFGS: 35 14:00:35 -365.597742 0.050981 BFGS: 36 14:00:35 -365.600016 0.046113 BFGS: 37 14:00:35 -365.601175 0.040248 BFGS: 38 14:00:35 -365.601936 0.038978 BFGS: 39 14:00:35 -365.602849 0.040271 BFGS: 40 14:00:35 -365.604320 0.049183 BFGS: 41 14:00:35 -365.606152 0.055534 BFGS: 42 14:00:35 -365.607685 0.049637 BFGS: 43 14:00:35 -365.609263 0.042681 BFGS: 44 14:00:36 -365.610353 0.045551 BFGS: 45 14:00:36 -365.611164 0.050941 BFGS: 46 14:00:36 -365.611583 0.053148 BFGS: 47 14:00:36 -365.611875 0.053690 BFGS: 48 14:00:36 -365.612284 0.053596 BFGS: 49 14:00:36 -365.612983 0.052502 BFGS: 50 14:00:36 -365.613915 0.049687 BFGS: 51 14:00:36 -365.614763 0.045415 BFGS: 52 14:00:36 -365.615346 0.041232 BFGS: 53 14:00:36 -365.615825 0.037350 BFGS: 54 14:00:36 -365.616382 0.032439 BFGS: 55 14:00:36 -365.616980 0.036730 BFGS: 56 14:00:36 -365.617454 0.032140 BFGS: 57 14:00:36 -365.617753 0.020309 BFGS: 58 14:00:36 -365.617956 0.015810 BFGS: 59 14:00:36 -365.618096 0.014447 BFGS: 60 14:00:36 -365.618186 0.013325 BFGS: 61 14:00:36 -365.618252 0.012279 BFGS: 62 14:00:37 -365.618320 0.010975 BFGS: 63 14:00:37 -365.618397 0.011273 BFGS: 64 14:00:37 -365.618467 0.010629 BFGS: 65 14:00:37 -365.618515 0.008775 BFGS: 66 14:00:37 -365.618544 0.008519 BFGS: 67 14:00:37 -365.618561 0.008346 BFGS: 68 14:00:37 -365.618573 0.008211 BFGS: 69 14:00:37 -365.618582 0.008042 BFGS: 70 14:00:37 -365.618591 0.007763 BFGS: 71 14:00:37 -365.618600 0.007297 BFGS: 72 14:00:37 -365.618611 0.006589 BFGS: 73 14:00:37 -365.618625 0.006289 BFGS: 74 14:00:37 -365.618641 0.005924 BFGS: 75 14:00:37 -365.618656 0.003970 BFGS: 76 14:00:37 -365.618668 0.003477 BFGS: 77 14:00:37 -365.618676 0.003806 BFGS: 78 14:00:37 -365.618682 0.003764 BFGS: 79 14:00:37 -365.618687 0.002801 BFGS: 80 14:00:37 -365.618690 0.002051 BFGS: 81 14:00:37 -365.618692 0.001741 BFGS: 82 14:00:37 -365.618693 0.001284 BFGS: 83 14:00:37 -365.618694 0.000886 BFGS: 84 14:00:37 -365.618694 0.000697 BFGS: 85 14:00:37 -365.618694 0.000702 BFGS: 86 14:00:37 -365.618694 0.000703 BFGS: 87 14:00:37 -365.618694 0.000694 BFGS: 88 14:00:37 -365.618695 0.000668 BFGS: 89 14:00:37 -365.618695 0.000720 BFGS: 90 14:00:37 -365.618695 0.000807 BFGS: 91 14:00:37 -365.618695 0.000682 BFGS: 92 14:00:37 -365.618695 0.000557 BFGS: 93 14:00:37 -365.618696 0.000529 BFGS: 94 14:00:37 -365.618696 0.000505 BFGS: 95 14:00:37 -365.618696 0.000481 BFGS: 96 14:00:37 -365.618696 0.000451 BFGS: 97 14:00:37 -365.618696 0.000488 BFGS: 98 14:00:37 -365.618696 0.000715 BFGS: 99 14:00:37 -365.618696 0.000803 BFGS: 100 14:00:37 -365.618696 0.000661 BFGS: 101 14:00:38 -365.618696 0.000548 BFGS: 102 14:00:38 -365.618697 0.000412 BFGS: 103 14:00:38 -365.618697 0.000193 BFGS: 104 14:00:38 -365.618697 0.000083 BFGS: 105 14:00:38 -365.618697 0.000021 BFGS: 106 14:00:38 -365.618697 0.000007 BFGS: 107 14:00:38 -365.618697 0.000003 BFGS: 108 14:00:38 -365.618697 0.000002 BFGS: 109 14:00:38 -365.618697 0.000001 BFGS: 110 14:00:38 -365.618697 0.000001 BFGS: 111 14:00:38 -365.618697 0.000000 BFGS: 112 14:00:38 -365.618697 0.000000 BFGS: 113 14:00:38 -365.618697 0.000000 BFGS: 114 14:00:38 -365.618697 0.000000 BFGS: 115 14:00:38 -365.618697 0.000000 Minimization converged after 115 steps. Maximum force component: 4.263985108328303e-09 eV/Angstrom Maximum stress component: 2.7069222250327426e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.5 0.5 0.5 ] [0.26840446 0.76270056 0.77825692] [0.73159554 0.26270056 0.72174308] [0.73159554 0.23729944 0.22174308] [0.26840446 0.73729944 0.27825692] [0.22532602 0.90588763 0.51995828] [0.77467398 0.40588763 0.98004172] [0.77467398 0.09411237 0.48004172] [0.22532602 0.59411237 0.01995828] [0.75103413 0.66347616 0.50412508] [0.24896587 0.16347616 0.99587492] [0.24896587 0.33652384 0.49587492] [0.75103413 0.83652384 0.00412508] [0.00754091 0.28253915 0.13450489] [0.99245909 0.78253915 0.36549511] [0.99245909 0.71746085 0.86549511] [0.00754091 0.21746085 0.63450489] [0.49904171 0.79808248 0.6038554 ] [0.50095829 0.29808248 0.8961446 ] [0.50095829 0.20191752 0.3961446 ] [0.49904171 0.70191752 0.1038554 ] [0.37485302 0.05387232 0.74137393] [0.62514698 0.55387232 0.75862607] [0.62514698 0.94612768 0.25862607] [0.37485302 0.44612768 0.24137393] [0.84917856 0.52801355 0.24825767] [0.15082144 0.02801355 0.25174233] [0.15082144 0.47198645 0.75174233] [0.84917856 0.97198645 0.74825767] [0.84380731 0.36698911 0.14507316] [0.15619269 0.86698911 0.35492684] [0.15619269 0.63301089 0.85492684] [0.84380731 0.13301089 0.64507316] [0.34442424 0.88375558 0.65670371] [0.65557576 0.38375558 0.84329629] [0.65557576 0.11624442 0.34329629] [0.34442424 0.61624442 0.15670371] [0.40401923 0.13267083 0.905822 ] [0.59598077 0.63267083 0.594178 ] [0.59598077 0.86732917 0.094178 ] [0.40401923 0.36732917 0.405822 ] [0.8959013 0.62155126 0.40159531] [0.1040987 0.12155126 0.09840469] [0.1040987 0.37844874 0.59840469] [0.8959013 0.87844874 0.90159531]] cellpar = Cell([[8.843382956620625, 7.442109948167222e-20, 0.004232507342325584], [6.80417837656217e-20, 8.253326330926496, -9.629362705016375e-20], [-0.03287789450568064, -1.5688667618702408e-19, 8.820797275539464]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.87350832e-09 3.32617111e-09 -3.52549013e-09] [-3.87350832e-09 3.32617111e-09 3.52549013e-09] [-3.87350832e-09 -3.32617111e-09 3.52549013e-09] [ 3.87350832e-09 -3.32617111e-09 -3.52549013e-09] [ 1.06598664e-09 9.35966915e-10 2.43985714e-09] [-1.06598664e-09 9.35966915e-10 -2.43985714e-09] [-1.06598664e-09 -9.35966915e-10 -2.43985714e-09] [ 1.06598664e-09 -9.35966915e-10 2.43985714e-09] [ 8.04942743e-10 3.45896950e-10 5.20924097e-10] [-8.04942743e-10 3.45896950e-10 -5.20924097e-10] [-8.04942743e-10 -3.45896950e-10 -5.20924097e-10] [ 8.04942743e-10 -3.45896950e-10 5.20924097e-10] [ 1.26024121e-09 -7.10023117e-10 -7.82063527e-10] [-1.26024121e-09 -7.10023117e-10 7.82063527e-10] [-1.26024121e-09 7.10023117e-10 7.82063527e-10] [ 1.26024121e-09 7.10023117e-10 -7.82063527e-10] [-9.92836712e-10 1.58523754e-09 1.73183511e-09] [ 9.92836712e-10 1.58523754e-09 -1.73183511e-09] [ 9.92836712e-10 -1.58523754e-09 -1.73183511e-09] [-9.92836712e-10 -1.58523754e-09 1.73183511e-09] [ 9.54938116e-10 -1.14020542e-09 -9.66703463e-10] [-9.54938116e-10 -1.14020542e-09 9.66703463e-10] [-9.54938116e-10 1.14020542e-09 9.66703463e-10] [ 9.54938116e-10 1.14020542e-09 -9.66703463e-10] [-4.68799901e-10 1.09944920e-09 -4.73939909e-10] [ 4.68799901e-10 1.09944920e-09 4.73939909e-10] [ 4.68799901e-10 -1.09944920e-09 4.73939909e-10] [-4.68799901e-10 -1.09944920e-09 -4.73939909e-10] [ 4.02591952e-10 1.17915788e-10 6.79552059e-10] [-4.02591952e-10 1.17915788e-10 -6.79552059e-10] [-4.02591952e-10 -1.17915788e-10 -6.79552059e-10] [ 4.02591952e-10 -1.17915788e-10 6.79552059e-10] [-4.26398511e-09 -1.97796428e-09 -3.37001622e-10] [ 4.26398511e-09 -1.97796428e-09 3.37001622e-10] [ 4.26398511e-09 1.97796428e-09 3.37001622e-10] [-4.26398511e-09 1.97796428e-09 -3.37001622e-10] [ 4.41118490e-10 8.11674339e-11 6.72757223e-10] [-4.41118490e-10 8.11674339e-11 -6.72757223e-10] [-4.41118490e-10 -8.11674339e-11 -6.72757223e-10] [ 4.41118490e-10 -8.11674339e-11 6.72757223e-10] [ 1.09467822e-09 -5.27629385e-10 -2.02934340e-09] [-1.09467822e-09 -5.27629385e-10 2.02934340e-09] [-1.09467822e-09 5.27629385e-10 2.02934340e-09] [ 1.09467822e-09 5.27629385e-10 -2.02934340e-09]] stress = [-2.70692223e-11 5.47722186e-13 4.69020985e-14 1.31391392e-32 -1.59279656e-12 2.27078079e-31] energy per atom = -7.617056178493548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.