element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', '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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] 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', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 12:05:30 -547.634016 0.590214 BFGS: 1 12:05:31 -547.762572 0.493552 BFGS: 2 12:05:31 -547.886990 0.440244 BFGS: 3 12:05:31 -547.911430 0.401418 BFGS: 4 12:05:32 -547.937259 0.335249 BFGS: 5 12:05:32 -547.949029 0.308270 BFGS: 6 12:05:32 -547.971574 0.267761 BFGS: 7 12:05:32 -547.992532 0.254478 BFGS: 8 12:05:33 -548.015804 0.294089 BFGS: 9 12:05:33 -548.038790 0.279278 BFGS: 10 12:05:33 -548.061447 0.234527 BFGS: 11 12:05:33 -548.083684 0.179306 BFGS: 12 12:05:33 -548.105526 0.205707 BFGS: 13 12:05:34 -548.127307 0.223537 BFGS: 14 12:05:34 -548.149239 0.244945 BFGS: 15 12:05:34 -548.171404 0.268052 BFGS: 16 12:05:34 -548.193861 0.286821 BFGS: 17 12:05:35 -548.216592 0.301577 BFGS: 18 12:05:35 -548.239543 0.312689 BFGS: 19 12:05:35 -548.262638 0.320507 BFGS: 20 12:05:35 -548.285783 0.325356 BFGS: 21 12:05:36 -548.308932 0.327488 BFGS: 22 12:05:36 -548.332029 0.327111 BFGS: 23 12:05:36 -548.355003 0.324392 BFGS: 24 12:05:36 -548.377768 0.319302 BFGS: 25 12:05:37 -548.400344 0.311692 BFGS: 26 12:05:37 -548.422622 0.303232 BFGS: 27 12:05:37 -548.444511 0.294418 BFGS: 28 12:05:37 -548.466075 0.283104 BFGS: 29 12:05:38 -548.487064 0.274005 BFGS: 30 12:05:38 -548.507416 0.273817 BFGS: 31 12:05:38 -548.526894 0.270148 BFGS: 32 12:05:38 -548.545433 0.262687 BFGS: 33 12:05:38 -548.562910 0.250736 BFGS: 34 12:05:39 -548.579200 0.233098 BFGS: 35 12:05:39 -548.594073 0.207597 BFGS: 36 12:05:39 -548.607326 0.168945 BFGS: 37 12:05:39 -548.618439 0.112744 BFGS: 38 12:05:39 -548.623914 0.089508 BFGS: 39 12:05:40 -548.631069 0.090614 BFGS: 40 12:05:40 -548.636482 0.080568 BFGS: 41 12:05:40 -548.639656 0.083033 BFGS: 42 12:05:40 -548.642194 0.071796 BFGS: 43 12:05:40 -548.645138 0.069308 BFGS: 44 12:05:41 -548.648200 0.067879 BFGS: 45 12:05:41 -548.650561 0.068375 BFGS: 46 12:05:41 -548.652546 0.069068 BFGS: 47 12:05:41 -548.655031 0.068415 BFGS: 48 12:05:42 -548.658146 0.064048 BFGS: 49 12:05:42 -548.661174 0.055369 BFGS: 50 12:05:42 -548.663723 0.056134 BFGS: 51 12:05:42 -548.666294 0.061918 BFGS: 52 12:05:43 -548.669688 0.068108 BFGS: 53 12:05:43 -548.674418 0.087125 BFGS: 54 12:05:43 -548.679608 0.100442 BFGS: 55 12:05:43 -548.684514 0.085898 BFGS: 56 12:05:44 -548.689323 0.080165 BFGS: 57 12:05:44 -548.693024 0.087513 BFGS: 58 12:05:44 -548.695633 0.085576 BFGS: 59 12:05:45 -548.697666 0.068759 BFGS: 60 12:05:45 -548.699216 0.068134 BFGS: 61 12:05:45 -548.700711 0.058740 BFGS: 62 12:05:45 -548.701924 0.041130 BFGS: 63 12:05:46 -548.702855 0.032919 BFGS: 64 12:05:46 -548.703675 0.035459 BFGS: 65 12:05:46 -548.704629 0.033357 BFGS: 66 12:05:46 -548.705768 0.036878 BFGS: 67 12:05:46 -548.706968 0.048207 BFGS: 68 12:05:47 -548.708193 0.057498 BFGS: 69 12:05:47 -548.709504 0.057872 BFGS: 70 12:05:47 -548.710908 0.052381 BFGS: 71 12:05:47 -548.712187 0.046694 BFGS: 72 12:05:47 -548.713229 0.040577 BFGS: 73 12:05:47 -548.714150 0.033904 BFGS: 74 12:05:48 -548.715104 0.034577 BFGS: 75 12:05:48 -548.716088 0.035313 BFGS: 76 12:05:48 -548.717018 0.037813 BFGS: 77 12:05:48 -548.717894 0.039512 BFGS: 78 12:05:48 -548.718846 0.039804 BFGS: 79 12:05:49 -548.719975 0.041318 BFGS: 80 12:05:49 -548.721196 0.034586 BFGS: 81 12:05:49 -548.722268 0.033011 BFGS: 82 12:05:49 -548.723055 0.032195 BFGS: 83 12:05:49 -548.723650 0.031103 BFGS: 84 12:05:50 -548.724190 0.028914 BFGS: 85 12:05:50 -548.724688 0.024393 BFGS: 86 12:05:50 -548.725064 0.022443 BFGS: 87 12:05:50 -548.725317 0.019802 BFGS: 88 12:05:51 -548.725527 0.019193 BFGS: 89 12:05:51 -548.725780 0.021653 BFGS: 90 12:05:51 -548.726101 0.021918 BFGS: 91 12:05:51 -548.726456 0.020843 BFGS: 92 12:05:52 -548.726784 0.020037 BFGS: 93 12:05:52 -548.727110 0.019483 BFGS: 94 12:05:52 -548.727441 0.020886 BFGS: 95 12:05:52 -548.727715 0.019856 BFGS: 96 12:05:53 -548.727998 0.014946 BFGS: 97 12:05:53 -548.728204 0.014559 BFGS: 98 12:05:53 -548.728326 0.014223 BFGS: 99 12:05:53 -548.728428 0.014200 BFGS: 100 12:05:53 -548.728516 0.013203 BFGS: 101 12:05:53 -548.728595 0.011929 BFGS: 102 12:05:54 -548.728651 0.010960 BFGS: 103 12:05:54 -548.728708 0.010250 BFGS: 104 12:05:54 -548.728768 0.011621 BFGS: 105 12:05:54 -548.728856 0.012538 BFGS: 106 12:05:54 -548.728997 0.012403 BFGS: 107 12:05:55 -548.729152 0.012294 BFGS: 108 12:05:55 -548.729252 0.011094 BFGS: 109 12:05:55 -548.729304 0.008413 BFGS: 110 12:05:55 -548.729333 0.008651 BFGS: 111 12:05:55 -548.729354 0.007795 BFGS: 112 12:05:56 -548.729371 0.005620 BFGS: 113 12:05:56 -548.729384 0.005444 BFGS: 114 12:05:56 -548.729396 0.005131 BFGS: 115 12:05:56 -548.729409 0.004790 BFGS: 116 12:05:56 -548.729425 0.005420 BFGS: 117 12:05:57 -548.729441 0.005224 BFGS: 118 12:05:57 -548.729461 0.004795 BFGS: 119 12:05:57 -548.729482 0.005539 BFGS: 120 12:05:57 -548.729502 0.005003 BFGS: 121 12:05:57 -548.729517 0.004250 BFGS: 122 12:05:58 -548.729526 0.003931 BFGS: 123 12:05:58 -548.729532 0.003916 BFGS: 124 12:05:58 -548.729536 0.003801 BFGS: 125 12:05:58 -548.729541 0.003673 BFGS: 126 12:05:58 -548.729545 0.003612 BFGS: 127 12:05:59 -548.729549 0.003619 BFGS: 128 12:05:59 -548.729552 0.003650 BFGS: 129 12:05:59 -548.729557 0.003616 BFGS: 130 12:05:59 -548.729562 0.003421 BFGS: 131 12:05:59 -548.729569 0.003931 BFGS: 132 12:05:59 -548.729578 0.004274 BFGS: 133 12:06:00 -548.729588 0.003776 BFGS: 134 12:06:00 -548.729598 0.003173 BFGS: 135 12:06:00 -548.729604 0.002382 BFGS: 136 12:06:00 -548.729608 0.001916 BFGS: 137 12:06:00 -548.729610 0.001383 BFGS: 138 12:06:01 -548.729612 0.001304 BFGS: 139 12:06:01 -548.729613 0.001300 BFGS: 140 12:06:01 -548.729614 0.001243 BFGS: 141 12:06:01 -548.729615 0.001447 BFGS: 142 12:06:01 -548.729618 0.001866 BFGS: 143 12:06:01 -548.729621 0.002611 BFGS: 144 12:06:02 -548.729627 0.003282 BFGS: 145 12:06:02 -548.729631 0.003138 BFGS: 146 12:06:02 -548.729635 0.002262 BFGS: 147 12:06:02 -548.729638 0.001696 BFGS: 148 12:06:02 -548.729639 0.000989 BFGS: 149 12:06:03 -548.729640 0.000727 BFGS: 150 12:06:03 -548.729640 0.000745 BFGS: 151 12:06:03 -548.729640 0.000747 BFGS: 152 12:06:03 -548.729640 0.000736 BFGS: 153 12:06:03 -548.729640 0.000693 BFGS: 154 12:06:04 -548.729641 0.000944 BFGS: 155 12:06:04 -548.729642 0.001134 BFGS: 156 12:06:04 -548.729642 0.001008 BFGS: 157 12:06:04 -548.729643 0.000838 BFGS: 158 12:06:04 -548.729644 0.000518 BFGS: 159 12:06:04 -548.729644 0.000225 BFGS: 160 12:06:05 -548.729644 0.000114 BFGS: 161 12:06:05 -548.729644 0.000072 BFGS: 162 12:06:05 -548.729644 0.000057 BFGS: 163 12:06:05 -548.729644 0.000052 BFGS: 164 12:06:05 -548.729644 0.000072 BFGS: 165 12:06:06 -548.729644 0.000116 BFGS: 166 12:06:06 -548.729644 0.000162 BFGS: 167 12:06:06 -548.729644 0.000199 BFGS: 168 12:06:06 -548.729644 0.000247 BFGS: 169 12:06:06 -548.729644 0.000276 BFGS: 170 12:06:06 -548.729644 0.000204 BFGS: 171 12:06:07 -548.729644 0.000098 BFGS: 172 12:06:07 -548.729644 0.000052 BFGS: 173 12:06:07 -548.729644 0.000017 BFGS: 174 12:06:07 -548.729644 0.000004 BFGS: 175 12:06:07 -548.729644 0.000001 BFGS: 176 12:06:08 -548.729644 0.000000 BFGS: 177 12:06:08 -548.729644 0.000000 BFGS: 178 12:06:08 -548.729644 0.000000 BFGS: 179 12:06:08 -548.729644 0.000000 BFGS: 180 12:06:08 -548.729644 0.000000 BFGS: 181 12:06:08 -548.729644 0.000000 Minimization converged after 181 steps. Maximum force component: 4.929754091054228e-09 eV/Angstrom Maximum stress component: 4.1195598677241256e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.35841699 0.51163101 0.14005559] [0.14158301 0.48836899 0.64005559] [0.64158301 0.01163101 0.35994441] [0.85841699 0.98836899 0.85994441] [0.70726068 0.79904589 0.9917668 ] [0.79273932 0.20095411 0.4917668 ] [0.29273932 0.29904589 0.5082332 ] [0.20726068 0.70095411 0.0082332 ] [0.57569271 0.23931175 0.98561338] [0.92430729 0.76068825 0.48561338] [0.42430729 0.73931175 0.51438662] [0.07569271 0.26068825 0.01438662] [0.25362537 0.8071467 0.165432 ] [0.24637463 0.1928533 0.665432 ] [0.74637463 0.3071467 0.334568 ] [0.75362537 0.6928533 0.834568 ] [0.07434742 0.24562685 0.14938144] [0.42565258 0.75437315 0.64938144] [0.92565258 0.74562685 0.35061856] [0.57434742 0.25437315 0.85061856] [0.75295677 0.69819449 0.17282598] [0.74704323 0.30180551 0.67282598] [0.24704323 0.19819449 0.32717402] [0.25295677 0.80180551 0.82717402] [0.57311939 0.25307774 0.17940535] [0.92688061 0.74692226 0.67940535] [0.42688061 0.75307774 0.32059465] [0.07311939 0.24692226 0.82059465] [0.03372067 0.76274067 0.25436973] [0.46627933 0.23725933 0.75436973] [0.96627933 0.26274067 0.24563027] [0.53372067 0.73725933 0.74563027] [0.54100917 0.74961091 0.08396902] [0.95899083 0.25038909 0.58396902] [0.45899083 0.24961091 0.41603098] [0.04100917 0.75038909 0.91603098] [0.46028991 0.26090411 0.08220703] [0.03971009 0.73909589 0.58220703] [0.53971009 0.76090411 0.41779297] [0.96028991 0.23909589 0.91779297] [0.34742862 0.99479163 0.03235548] [0.15257138 0.00520837 0.53235548] [0.65257138 0.49479163 0.46764452] [0.84742862 0.50520837 0.96764452] [0.86227918 0.99601413 0.19608044] [0.63772082 0.00398587 0.69608044] [0.13772082 0.49601413 0.30391956] [0.36227918 0.50398587 0.80391956] [0.36744647 0.3181175 0.1374947 ] [0.13255353 0.6818825 0.6374947 ] [0.63255353 0.8181175 0.3625053 ] [0.86744647 0.1818825 0.8625053 ] [0.47840342 0.69160227 0.14070744] [0.02159658 0.30839773 0.64070744] [0.52159658 0.19160227 0.35929256] [0.97840342 0.80839773 0.85929256] [0.36557644 0.18840648 0.02878654] [0.13442356 0.81159352 0.52878654] [0.63442356 0.68840648 0.47121346] [0.86557644 0.31159352 0.97121346] [0.45119356 0.81114218 0.02893737] [0.04880644 0.18885782 0.52893737] [0.54880644 0.31114218 0.47106263] [0.95119356 0.68885782 0.97106263] [0.86908275 0.18901467 0.19271235] [0.63091725 0.81098533 0.69271235] [0.13091725 0.68901467 0.30728765] [0.36908275 0.31098533 0.80728765] [0.97760962 0.81527126 0.1971057 ] [0.52239038 0.18472874 0.6971057 ] [0.02239038 0.31527126 0.3028943 ] [0.47760962 0.68472874 0.8028943 ]] cellpar = Cell([4.973692787160571, 8.292687645820694, 26.55428706162935]) forces = [[ 3.05136753e-09 1.70128042e-09 2.07220227e-09] [-3.05136753e-09 -1.70128042e-09 2.07220227e-09] [-3.05136753e-09 1.70128042e-09 -2.07220227e-09] [ 3.05136753e-09 -1.70128042e-09 -2.07220227e-09] [-9.15084172e-10 -1.31282293e-09 3.28098207e-09] [ 9.15084172e-10 1.31282293e-09 3.28098207e-09] [ 9.15084172e-10 -1.31282293e-09 -3.28098207e-09] [-9.15084172e-10 1.31282293e-09 -3.28098207e-09] [ 1.55412464e-10 1.47320160e-09 2.17071833e-10] [-1.55412464e-10 -1.47320160e-09 2.17071833e-10] [-1.55412464e-10 1.47320160e-09 -2.17071833e-10] [ 1.55412464e-10 -1.47320160e-09 -2.17071833e-10] [-7.10608541e-10 9.40638100e-10 3.75686898e-09] [ 7.10608541e-10 -9.40638100e-10 3.75686898e-09] [ 7.10608541e-10 9.40638100e-10 -3.75686898e-09] [-7.10608541e-10 -9.40638100e-10 -3.75686898e-09] [ 9.81848394e-10 -3.21494325e-09 -7.39912894e-10] [-9.81848394e-10 3.21494325e-09 -7.39912894e-10] [-9.81848394e-10 -3.21494325e-09 7.39912894e-10] [ 9.81848394e-10 3.21494325e-09 7.39912894e-10] [-1.77044757e-09 -3.44863360e-09 -5.45479467e-10] [ 1.77044757e-09 3.44863360e-09 -5.45479467e-10] [ 1.77044757e-09 -3.44863360e-09 5.45479467e-10] [-1.77044757e-09 3.44863360e-09 5.45479467e-10] [-3.19130503e-09 -5.85011229e-10 -4.32450853e-10] [ 3.19130503e-09 5.85011229e-10 -4.32450853e-10] [ 3.19130503e-09 -5.85011229e-10 4.32450853e-10] [-3.19130503e-09 5.85011229e-10 4.32450853e-10] [-4.94794327e-10 -3.50955598e-10 -4.24206172e-09] [ 4.94794327e-10 3.50955598e-10 -4.24206172e-09] [ 4.94794327e-10 -3.50955598e-10 4.24206172e-09] [-4.94794327e-10 3.50955598e-10 4.24206172e-09] [ 4.81182382e-09 -5.77378530e-10 -8.61120765e-10] [-4.81182382e-09 5.77378530e-10 -8.61120765e-10] [-4.81182382e-09 -5.77378530e-10 8.61120765e-10] [ 4.81182382e-09 5.77378530e-10 8.61120765e-10] [ 4.81520584e-10 -1.63754627e-09 -2.97976241e-10] [-4.81520584e-10 1.63754627e-09 -2.97976241e-10] [-4.81520584e-10 -1.63754627e-09 2.97976241e-10] [ 4.81520584e-10 1.63754627e-09 2.97976241e-10] [-3.57114179e-10 7.99442817e-10 4.69735941e-10] [ 3.57114179e-10 -7.99442817e-10 4.69735941e-10] [ 3.57114179e-10 7.99442817e-10 -4.69735941e-10] [-3.57114179e-10 -7.99442817e-10 -4.69735941e-10] [ 4.19581810e-09 6.90459421e-10 2.44979628e-10] [-4.19581810e-09 -6.90459421e-10 2.44979628e-10] [-4.19581810e-09 6.90459421e-10 -2.44979628e-10] [ 4.19581810e-09 -6.90459421e-10 -2.44979628e-10] [ 1.62773885e-10 1.53768064e-09 -1.44794074e-09] [-1.62773885e-10 -1.53768064e-09 -1.44794074e-09] [-1.62773885e-10 1.53768064e-09 1.44794074e-09] [ 1.62773885e-10 -1.53768064e-09 1.44794074e-09] [-8.23547008e-10 4.05061248e-09 -1.02118247e-09] [ 8.23547008e-10 -4.05061248e-09 -1.02118247e-09] [ 8.23547008e-10 4.05061248e-09 1.02118247e-09] [-8.23547008e-10 -4.05061248e-09 1.02118247e-09] [ 6.96843250e-10 2.95415248e-10 -2.60159571e-10] [-6.96843250e-10 -2.95415248e-10 -2.60159571e-10] [-6.96843250e-10 2.95415248e-10 2.60159571e-10] [ 6.96843250e-10 -2.95415248e-10 2.60159571e-10] [-2.44428658e-09 -1.13173887e-09 1.56631741e-09] [ 2.44428658e-09 1.13173887e-09 1.56631741e-09] [ 2.44428658e-09 -1.13173887e-09 -1.56631741e-09] [-2.44428658e-09 1.13173887e-09 -1.56631741e-09] [-1.58753005e-09 2.94051540e-09 1.17386826e-09] [ 1.58753005e-09 -2.94051540e-09 1.17386826e-09] [ 1.58753005e-09 2.94051540e-09 -1.17386826e-09] [-1.58753005e-09 -2.94051540e-09 -1.17386826e-09] [-4.92975409e-09 -1.68375826e-09 -1.17974838e-09] [ 4.92975409e-09 1.68375826e-09 -1.17974838e-09] [ 4.92975409e-09 -1.68375826e-09 1.17974838e-09] [-4.92975409e-09 1.68375826e-09 1.17974838e-09]] stress = [-4.11955987e-11 -1.30042307e-11 -3.77380644e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.621245058200415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0