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 16:43:11 -364.259521 1.9209 BFGS: 1 16:43:11 -365.054000 0.7843 BFGS: 2 16:43:11 -365.230894 0.4685 BFGS: 3 16:43:11 -365.337182 0.4703 BFGS: 4 16:43:11 -365.399128 0.2736 BFGS: 5 16:43:11 -365.423071 0.2281 BFGS: 6 16:43:11 -365.447142 0.2241 BFGS: 7 16:43:11 -365.460951 0.2065 BFGS: 8 16:43:11 -365.468109 0.2179 BFGS: 9 16:43:11 -365.472894 0.2217 BFGS: 10 16:43:11 -365.477910 0.2202 BFGS: 11 16:43:11 -365.482381 0.2139 BFGS: 12 16:43:12 -365.485740 0.2062 BFGS: 13 16:43:12 -365.488688 0.1991 BFGS: 14 16:43:12 -365.493061 0.1896 BFGS: 15 16:43:12 -365.499887 0.1765 BFGS: 16 16:43:12 -365.507032 0.1671 BFGS: 17 16:43:12 -365.514570 0.1841 BFGS: 18 16:43:12 -365.522288 0.1946 BFGS: 19 16:43:12 -365.529976 0.1973 BFGS: 20 16:43:12 -365.537479 0.1945 BFGS: 21 16:43:12 -365.544679 0.1875 BFGS: 22 16:43:12 -365.551487 0.1774 BFGS: 23 16:43:12 -365.557841 0.1649 BFGS: 24 16:43:12 -365.563695 0.1507 BFGS: 25 16:43:12 -365.569017 0.1350 BFGS: 26 16:43:12 -365.573789 0.1184 BFGS: 27 16:43:12 -365.578008 0.1011 BFGS: 28 16:43:13 -365.581681 0.0887 BFGS: 29 16:43:13 -365.584829 0.0765 BFGS: 30 16:43:13 -365.587493 0.0630 BFGS: 31 16:43:13 -365.589739 0.0559 BFGS: 32 16:43:13 -365.591661 0.0544 BFGS: 33 16:43:13 -365.593482 0.0553 BFGS: 34 16:43:13 -365.595521 0.0578 BFGS: 35 16:43:13 -365.597742 0.0510 BFGS: 36 16:43:13 -365.600016 0.0461 BFGS: 37 16:43:14 -365.601175 0.0402 BFGS: 38 16:43:14 -365.601936 0.0390 BFGS: 39 16:43:14 -365.602849 0.0403 BFGS: 40 16:43:15 -365.604320 0.0492 BFGS: 41 16:43:15 -365.606152 0.0555 BFGS: 42 16:43:15 -365.607685 0.0496 BFGS: 43 16:43:15 -365.609263 0.0427 BFGS: 44 16:43:15 -365.610353 0.0456 BFGS: 45 16:43:16 -365.611164 0.0509 BFGS: 46 16:43:16 -365.611583 0.0531 BFGS: 47 16:43:16 -365.611875 0.0537 BFGS: 48 16:43:17 -365.612284 0.0536 BFGS: 49 16:43:17 -365.612983 0.0525 BFGS: 50 16:43:17 -365.613915 0.0497 BFGS: 51 16:43:18 -365.614763 0.0454 BFGS: 52 16:43:18 -365.615346 0.0412 BFGS: 53 16:43:18 -365.615825 0.0373 BFGS: 54 16:43:19 -365.616382 0.0324 BFGS: 55 16:43:19 -365.616980 0.0367 BFGS: 56 16:43:20 -365.617454 0.0321 BFGS: 57 16:43:21 -365.617753 0.0203 BFGS: 58 16:43:21 -365.617956 0.0158 BFGS: 59 16:43:22 -365.618096 0.0144 BFGS: 60 16:43:23 -365.618186 0.0133 BFGS: 61 16:43:23 -365.618252 0.0123 BFGS: 62 16:43:23 -365.618320 0.0110 BFGS: 63 16:43:25 -365.618397 0.0113 BFGS: 64 16:43:25 -365.618467 0.0106 BFGS: 65 16:43:27 -365.618515 0.0088 BFGS: 66 16:43:27 -365.618544 0.0085 BFGS: 67 16:43:28 -365.618561 0.0083 BFGS: 68 16:43:29 -365.618573 0.0082 BFGS: 69 16:43:30 -365.618582 0.0080 BFGS: 70 16:43:31 -365.618591 0.0078 BFGS: 71 16:43:31 -365.618600 0.0073 BFGS: 72 16:43:32 -365.618611 0.0066 BFGS: 73 16:43:33 -365.618625 0.0063 BFGS: 74 16:43:33 -365.618641 0.0059 BFGS: 75 16:43:35 -365.618656 0.0040 BFGS: 76 16:43:35 -365.618668 0.0035 BFGS: 77 16:43:36 -365.618676 0.0038 BFGS: 78 16:43:37 -365.618682 0.0038 BFGS: 79 16:43:37 -365.618687 0.0028 BFGS: 80 16:43:38 -365.618690 0.0021 BFGS: 81 16:43:39 -365.618692 0.0017 BFGS: 82 16:43:40 -365.618693 0.0013 BFGS: 83 16:43:41 -365.618694 0.0009 BFGS: 84 16:43:41 -365.618694 0.0007 BFGS: 85 16:43:42 -365.618694 0.0007 BFGS: 86 16:43:43 -365.618694 0.0007 BFGS: 87 16:43:43 -365.618694 0.0007 BFGS: 88 16:43:44 -365.618695 0.0007 BFGS: 89 16:43:44 -365.618695 0.0007 BFGS: 90 16:43:45 -365.618695 0.0008 BFGS: 91 16:43:46 -365.618695 0.0007 BFGS: 92 16:43:47 -365.618695 0.0006 BFGS: 93 16:43:47 -365.618696 0.0005 BFGS: 94 16:43:47 -365.618696 0.0005 BFGS: 95 16:43:48 -365.618696 0.0005 BFGS: 96 16:43:50 -365.618696 0.0005 BFGS: 97 16:43:50 -365.618696 0.0005 BFGS: 98 16:43:51 -365.618696 0.0007 BFGS: 99 16:43:52 -365.618696 0.0008 BFGS: 100 16:43:53 -365.618696 0.0007 BFGS: 101 16:43:54 -365.618696 0.0005 BFGS: 102 16:43:55 -365.618697 0.0004 BFGS: 103 16:43:56 -365.618697 0.0002 BFGS: 104 16:43:56 -365.618697 0.0001 BFGS: 105 16:43:57 -365.618697 0.0000 BFGS: 106 16:43:57 -365.618697 0.0000 BFGS: 107 16:43:58 -365.618697 0.0000 BFGS: 108 16:43:58 -365.618697 0.0000 BFGS: 109 16:44:00 -365.618697 0.0000 BFGS: 110 16:44:00 -365.618697 0.0000 BFGS: 111 16:44:02 -365.618697 0.0000 BFGS: 112 16:44:02 -365.618697 0.0000 BFGS: 113 16:44:02 -365.618697 0.0000 BFGS: 114 16:44:03 -365.618697 0.0000 BFGS: 115 16:44:04 -365.618697 0.0000 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.