element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 09:20:24 -410.222264 1.143697 BFGS: 1 09:20:24 -410.683490 0.703811 BFGS: 2 09:20:24 -410.963652 0.268167 BFGS: 3 09:20:24 -410.970610 0.260073 BFGS: 4 09:20:25 -410.998871 0.196231 BFGS: 5 09:20:25 -411.014371 0.157470 BFGS: 6 09:20:25 -411.031876 0.126416 BFGS: 7 09:20:25 -411.045103 0.094451 BFGS: 8 09:20:25 -411.054171 0.094139 BFGS: 9 09:20:25 -411.059182 0.094184 BFGS: 10 09:20:26 -411.064315 0.104249 BFGS: 11 09:20:26 -411.072018 0.119881 BFGS: 12 09:20:26 -411.081405 0.116281 BFGS: 13 09:20:26 -411.088309 0.094231 BFGS: 14 09:20:26 -411.091858 0.096012 BFGS: 15 09:20:26 -411.094254 0.094912 BFGS: 16 09:20:26 -411.097382 0.094518 BFGS: 17 09:20:26 -411.101332 0.096518 BFGS: 18 09:20:26 -411.104604 0.099771 BFGS: 19 09:20:27 -411.106880 0.100644 BFGS: 20 09:20:27 -411.109501 0.096990 BFGS: 21 09:20:27 -411.114291 0.087424 BFGS: 22 09:20:27 -411.121343 0.085535 BFGS: 23 09:20:27 -411.127549 0.070240 BFGS: 24 09:20:27 -411.130649 0.028417 BFGS: 25 09:20:27 -411.131004 0.023528 BFGS: 26 09:20:27 -411.131058 0.023344 BFGS: 27 09:20:27 -411.131087 0.023587 BFGS: 28 09:20:28 -411.131164 0.024197 BFGS: 29 09:20:28 -411.131257 0.024613 BFGS: 30 09:20:28 -411.131399 0.024595 BFGS: 31 09:20:28 -411.131616 0.023617 BFGS: 32 09:20:28 -411.132013 0.025323 BFGS: 33 09:20:28 -411.132648 0.026317 BFGS: 34 09:20:28 -411.133338 0.018394 BFGS: 35 09:20:28 -411.133700 0.008209 BFGS: 36 09:20:28 -411.133770 0.001598 BFGS: 37 09:20:29 -411.133775 0.000215 BFGS: 38 09:20:29 -411.133775 0.000046 BFGS: 39 09:20:29 -411.133775 0.000006 BFGS: 40 09:20:29 -411.133775 0.000001 BFGS: 41 09:20:29 -411.133775 0.000000 BFGS: 42 09:20:29 -411.133775 0.000000 BFGS: 43 09:20:29 -411.133775 0.000000 Minimization converged after 43 steps. Maximum force component: 4.124121324531658e-09 eV/Angstrom Maximum stress component: 3.254205848947836e-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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.3522544 0.96268786 0.42722727] [0.03731214 0.38956654 0.42722727] [0.61043346 0.6477456 0.42722727] [0.01892107 0.29602119 0.7605606 ] [0.70397881 0.72289988 0.7605606 ] [0.27710012 0.98107893 0.7605606 ] [0.68558774 0.62935452 0.09389393] [0.37064548 0.05623321 0.09389393] [0.94376679 0.31441226 0.09389393] [0.6477456 0.03731214 0.57277273] [0.96268786 0.61043346 0.57277273] [0.38956654 0.3522544 0.57277273] [0.31441226 0.37064548 0.90610607] [0.62935452 0.94376679 0.90610607] [0.05623321 0.68558774 0.90610607] [0.98107893 0.70397881 0.2394394 ] [0.29602119 0.27710012 0.2394394 ] [0.72289988 0.01892107 0.2394394 ] [0.56992252 0.10210643 0.28222099] [0.89789357 0.46781608 0.28222099] [0.53218392 0.43007748 0.28222099] [0.23658918 0.43543977 0.61555432] [0.56456023 0.80114942 0.61555432] [0.19885058 0.76341082 0.61555432] [0.90325585 0.7687731 0.94888766] [0.2312269 0.13448275 0.94888766] [0.86551725 0.09674415 0.94888766] [0.43007748 0.89789357 0.71777901] [0.10210643 0.53218392 0.71777901] [0.46781608 0.56992252 0.71777901] [0.09674415 0.2312269 0.05111234] [0.7687731 0.86551725 0.05111234] [0.13448275 0.90325585 0.05111234] [0.76341082 0.56456023 0.38444568] [0.43543977 0.19885058 0.38444568] [0.80114942 0.23658918 0.38444568] [0.43241054 0.07969004 0.29606468] [0.92030996 0.3527205 0.29606468] [0.6472795 0.56758946 0.29606468] [0.0990772 0.41302337 0.62939802] [0.58697663 0.68605384 0.62939802] [0.31394616 0.9009228 0.62939802] [0.76574387 0.7463567 0.96273135] [0.2536433 0.01938717 0.96273135] [0.98061283 0.23425613 0.96273135] [0.56758946 0.92030996 0.70393532] [0.07969004 0.6472795 0.70393532] [0.3527205 0.43241054 0.70393532] [0.23425613 0.2536433 0.03726865] [0.7463567 0.98061283 0.03726865] [0.01938717 0.76574387 0.03726865] [0.9009228 0.58697663 0.37060198] [0.41302337 0.31394616 0.37060198] [0.68605384 0.0990772 0.37060198]] cellpar = Cell([[12.587112029641855, -1.6926387945562687e-13, -2.274430966844703e-18], [-6.2935560148207825, 10.90075877795064, 4.30965310048787e-19], [-1.314400682093003e-18, 5.880252172315198e-16, 7.219667059304614]]) forces = [[ 2.96540483e-10 2.46553751e-09 -2.97120914e-09] [-2.28348836e-09 -9.75957164e-10 -2.97120914e-09] [ 1.98694788e-09 -1.48958035e-09 -2.97120914e-09] [ 2.96540483e-10 2.46553751e-09 -2.97120914e-09] [-2.28348836e-09 -9.75957164e-10 -2.97120914e-09] [ 1.98694788e-09 -1.48958035e-09 -2.97120914e-09] [ 2.96540483e-10 2.46553751e-09 -2.97120914e-09] [-2.28348836e-09 -9.75957164e-10 -2.97120914e-09] [ 1.98694788e-09 -1.48958035e-09 -2.97120914e-09] [-2.96540483e-10 -2.46553751e-09 2.97120914e-09] [ 2.28348836e-09 9.75957164e-10 2.97120914e-09] [-1.98694788e-09 1.48958035e-09 2.97120914e-09] [-2.96540483e-10 -2.46553751e-09 2.97120914e-09] [ 2.28348836e-09 9.75957164e-10 2.97120914e-09] [-1.98694788e-09 1.48958035e-09 2.97120914e-09] [-2.96540483e-10 -2.46553751e-09 2.97120914e-09] [ 2.28348836e-09 9.75957164e-10 2.97120914e-09] [-1.98694788e-09 1.48958035e-09 2.97120914e-09] [-3.00867217e-09 1.06807374e-09 -2.40897028e-10] [ 5.79357094e-10 -3.13962340e-09 -2.40897028e-10] [ 2.42931507e-09 2.07154966e-09 -2.40897028e-10] [-3.00867217e-09 1.06807374e-09 -2.40897028e-10] [ 5.79357094e-10 -3.13962340e-09 -2.40897028e-10] [ 2.42931507e-09 2.07154966e-09 -2.40897028e-10] [-3.00867217e-09 1.06807374e-09 -2.40897028e-10] [ 5.79357094e-10 -3.13962340e-09 -2.40897028e-10] [ 2.42931507e-09 2.07154966e-09 -2.40897028e-10] [ 3.00867217e-09 -1.06807374e-09 2.40897028e-10] [-5.79357094e-10 3.13962340e-09 2.40897028e-10] [-2.42931507e-09 -2.07154966e-09 2.40897028e-10] [ 3.00867217e-09 -1.06807374e-09 2.40897028e-10] [-5.79357094e-10 3.13962340e-09 2.40897028e-10] [-2.42931507e-09 -2.07154966e-09 2.40897028e-10] [ 3.00867217e-09 -1.06807374e-09 2.40897028e-10] [-5.79357094e-10 3.13962340e-09 2.40897028e-10] [-2.42931507e-09 -2.07154966e-09 2.40897028e-10] [ 2.11872443e-09 -3.53887899e-09 1.95898661e-09] [ 2.00539689e-09 3.60430868e-09 1.95898661e-09] [-4.12412132e-09 -6.54296881e-11 1.95898661e-09] [ 2.11872443e-09 -3.53887899e-09 1.95898661e-09] [ 2.00539689e-09 3.60430868e-09 1.95898661e-09] [-4.12412132e-09 -6.54296881e-11 1.95898661e-09] [ 2.11872443e-09 -3.53887899e-09 1.95898661e-09] [ 2.00539689e-09 3.60430868e-09 1.95898661e-09] [-4.12412132e-09 -6.54296881e-11 1.95898661e-09] [-2.11872443e-09 3.53887899e-09 -1.95898661e-09] [-2.00539689e-09 -3.60430868e-09 -1.95898661e-09] [ 4.12412132e-09 6.54296881e-11 -1.95898661e-09] [-2.11872443e-09 3.53887899e-09 -1.95898661e-09] [-2.00539689e-09 -3.60430868e-09 -1.95898661e-09] [ 4.12412132e-09 6.54296881e-11 -1.95898661e-09] [-2.11872443e-09 3.53887899e-09 -1.95898661e-09] [-2.00539689e-09 -3.60430868e-09 -1.95898661e-09] [ 4.12412132e-09 6.54296881e-11 -1.95898661e-09]] stress = [ 2.34673398e-11 2.34673398e-11 -3.25420585e-11 -3.35478538e-27 -5.00894399e-28 1.58167577e-27] energy per atom = -7.613588419220086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0