element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c 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: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 11:56:23 -35.389579 1.1287 BFGS: 1 11:56:23 -35.619264 0.8647 BFGS: 2 11:56:24 -35.906209 0.1781 BFGS: 3 11:56:24 -35.912337 0.1574 BFGS: 4 11:56:24 -35.972444 0.2250 BFGS: 5 11:56:24 -35.980280 0.2047 BFGS: 6 11:56:25 -36.011908 0.2316 BFGS: 7 11:56:25 -36.025910 0.2357 BFGS: 8 11:56:25 -36.043032 0.1792 BFGS: 9 11:56:25 -36.052612 0.1728 BFGS: 10 11:56:25 -36.063606 0.1650 BFGS: 11 11:56:25 -36.071498 0.1676 BFGS: 12 11:56:26 -36.077091 0.1652 BFGS: 13 11:56:26 -36.083161 0.1611 BFGS: 14 11:56:26 -36.092494 0.1632 BFGS: 15 11:56:26 -36.102183 0.1569 BFGS: 16 11:56:26 -36.109148 0.1437 BFGS: 17 11:56:26 -36.113583 0.1412 BFGS: 18 11:56:26 -36.117596 0.1385 BFGS: 19 11:56:26 -36.123352 0.1321 BFGS: 20 11:56:26 -36.130130 0.1228 BFGS: 21 11:56:26 -36.135394 0.1090 BFGS: 22 11:56:26 -36.138855 0.1001 BFGS: 23 11:56:26 -36.142221 0.0917 BFGS: 24 11:56:26 -36.146725 0.1085 BFGS: 25 11:56:26 -36.151968 0.1009 BFGS: 26 11:56:26 -36.157096 0.1258 BFGS: 27 11:56:26 -36.161726 0.1273 BFGS: 28 11:56:26 -36.165913 0.1000 BFGS: 29 11:56:26 -36.170183 0.0908 BFGS: 30 11:56:26 -36.173342 0.0939 BFGS: 31 11:56:26 -36.175720 0.0749 BFGS: 32 11:56:26 -36.177551 0.0696 BFGS: 33 11:56:26 -36.178739 0.0726 BFGS: 34 11:56:26 -36.179343 0.0728 BFGS: 35 11:56:26 -36.179714 0.0717 BFGS: 36 11:56:26 -36.180186 0.0699 BFGS: 37 11:56:26 -36.180977 0.0670 BFGS: 38 11:56:26 -36.181992 0.0638 BFGS: 39 11:56:27 -36.182903 0.0613 BFGS: 40 11:56:27 -36.183596 0.0595 BFGS: 41 11:56:27 -36.184339 0.0619 BFGS: 42 11:56:27 -36.185503 0.0679 BFGS: 43 11:56:27 -36.187199 0.0594 BFGS: 44 11:56:27 -36.188924 0.0588 BFGS: 45 11:56:27 -36.190428 0.0613 BFGS: 46 11:56:27 -36.191364 0.0516 BFGS: 47 11:56:27 -36.192155 0.0337 BFGS: 48 11:56:27 -36.192688 0.0325 BFGS: 49 11:56:27 -36.193004 0.0247 BFGS: 50 11:56:27 -36.193194 0.0251 BFGS: 51 11:56:27 -36.193350 0.0257 BFGS: 52 11:56:27 -36.193484 0.0263 BFGS: 53 11:56:27 -36.193598 0.0267 BFGS: 54 11:56:27 -36.193719 0.0270 BFGS: 55 11:56:27 -36.193896 0.0272 BFGS: 56 11:56:27 -36.194151 0.0272 BFGS: 57 11:56:27 -36.194457 0.0288 BFGS: 58 11:56:27 -36.194780 0.0302 BFGS: 59 11:56:27 -36.195169 0.0329 BFGS: 60 11:56:28 -36.195721 0.0409 BFGS: 61 11:56:28 -36.196415 0.0373 BFGS: 62 11:56:28 -36.197028 0.0288 BFGS: 63 11:56:28 -36.197450 0.0348 BFGS: 64 11:56:28 -36.197836 0.0355 BFGS: 65 11:56:28 -36.198423 0.0324 BFGS: 66 11:56:28 -36.199305 0.0413 BFGS: 67 11:56:28 -36.200228 0.0389 BFGS: 68 11:56:28 -36.200809 0.0329 BFGS: 69 11:56:28 -36.201096 0.0269 BFGS: 70 11:56:28 -36.201315 0.0256 BFGS: 71 11:56:28 -36.201589 0.0258 BFGS: 72 11:56:28 -36.201917 0.0299 BFGS: 73 11:56:28 -36.202286 0.0358 BFGS: 74 11:56:29 -36.202701 0.0332 BFGS: 75 11:56:29 -36.203100 0.0211 BFGS: 76 11:56:29 -36.203343 0.0183 BFGS: 77 11:56:29 -36.203424 0.0192 BFGS: 78 11:56:29 -36.203452 0.0200 BFGS: 79 11:56:29 -36.203483 0.0207 BFGS: 80 11:56:29 -36.203546 0.0218 BFGS: 81 11:56:29 -36.203653 0.0228 BFGS: 82 11:56:29 -36.203789 0.0232 BFGS: 83 11:56:29 -36.203907 0.0222 BFGS: 84 11:56:29 -36.203996 0.0206 BFGS: 85 11:56:29 -36.204093 0.0187 BFGS: 86 11:56:29 -36.204250 0.0177 BFGS: 87 11:56:29 -36.204495 0.0241 BFGS: 88 11:56:29 -36.204799 0.0274 BFGS: 89 11:56:30 -36.205081 0.0311 BFGS: 90 11:56:30 -36.205318 0.0304 BFGS: 91 11:56:30 -36.205531 0.0230 BFGS: 92 11:56:30 -36.205675 0.0107 BFGS: 93 11:56:30 -36.205727 0.0031 BFGS: 94 11:56:30 -36.205750 0.0010 BFGS: 95 11:56:30 -36.205754 0.0010 BFGS: 96 11:56:30 -36.205755 0.0004 BFGS: 97 11:56:30 -36.205755 0.0001 BFGS: 98 11:56:30 -36.205755 0.0000 BFGS: 99 11:56:30 -36.205755 0.0000 BFGS: 100 11:56:30 -36.205755 0.0000 BFGS: 101 11:56:30 -36.205755 0.0000 BFGS: 102 11:56:30 -36.205755 0.0000 BFGS: 103 11:56:30 -36.205755 0.0000 Minimization converged after 103 steps. Maximum force component: 1.2089819998120643e-09 eV/Angstrom Maximum stress component: 2.9500666030457687e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20687156 0.96947766 0.52869959] [0.79312844 0.96947766 0.47130041] [0.70687156 0.46947766 0.52869959] [0.29312844 0.46947766 0.47130041] [0.34403977 0.19558607 0.24189969] [0.65596023 0.19558607 0.75810031] [0.84403977 0.69558607 0.24189969] [0.15596023 0.69558607 0.75810031] [0.20107822 0.9518266 0.0308918 ] [0.79892178 0.9518266 0.9691082 ] [0.70107822 0.4518266 0.0308918 ] [0.29892178 0.4518266 0.9691082 ] [0.49465244 0.88268484 0.75021683] [0.50534756 0.88268484 0.24978317] [0.99465244 0.38268484 0.75021683] [0.00534756 0.38268484 0.24978317] [0.30795824 0.00194559 0.26396058] [0.69204176 0.00194559 0.73603942] [0.80795824 0.50194559 0.26396058] [0.19204176 0.50194559 0.73603942] [0.74353965 0.87458925 0.23119803] [0.25646035 0.87458925 0.76880197] [0.24353965 0.37458925 0.23119803] [0.75646035 0.37458925 0.76880197]] cellpar = Cell([[6.929292501065262, -1.151308388113639e-19, -0.3167391989343943], [-2.744539464690318e-19, 8.051656049239261, 3.0436784254891354e-18], [0.6948105754641198, 1.8260528057758778e-18, 5.493446676306151]]) forces = [[-4.50526622e-10 -5.96215785e-12 -3.42752083e-10] [ 4.50526622e-10 -5.96215785e-12 3.42752083e-10] [-4.50526622e-10 -5.96215785e-12 -3.42752083e-10] [ 4.50526622e-10 -5.96215785e-12 3.42752083e-10] [ 1.76069918e-10 -5.24742281e-10 7.69968276e-10] [-1.76069918e-10 -5.24742281e-10 -7.69968276e-10] [ 1.76069918e-10 -5.24742281e-10 7.69968276e-10] [-1.76069918e-10 -5.24742281e-10 -7.69968276e-10] [ 1.20898200e-09 7.26986756e-10 1.13948581e-09] [-1.20898200e-09 7.26986756e-10 -1.13948581e-09] [ 1.20898200e-09 7.26986756e-10 1.13948581e-09] [-1.20898200e-09 7.26986756e-10 -1.13948581e-09] [-9.09114014e-11 2.45566117e-10 2.36420226e-10] [ 9.09114014e-11 2.45566117e-10 -2.36420226e-10] [-9.09114014e-11 2.45566117e-10 2.36420226e-10] [ 9.09114014e-11 2.45566117e-10 -2.36420226e-10] [ 1.28018352e-10 -1.35327579e-10 -6.19271836e-10] [-1.28018352e-10 -1.35327579e-10 6.19271836e-10] [ 1.28018352e-10 -1.35327579e-10 -6.19271836e-10] [-1.28018352e-10 -1.35327579e-10 6.19271836e-10] [-8.06096907e-10 -3.06521275e-10 2.07752361e-10] [ 8.06096907e-10 -3.06521275e-10 -2.07752361e-10] [-8.06096907e-10 -3.06521275e-10 2.07752361e-10] [ 8.06096907e-10 -3.06521275e-10 -2.07752361e-10]] stress = [ 2.95006660e-11 9.20058452e-12 -2.29257168e-11 5.51835605e-27 -1.20214806e-11 1.82317849e-27] energy per atom = -1.5085731181916155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0