element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 15:52:04 -859.916537 1.502675 BFGS: 1 15:52:05 -860.848606 0.755547 BFGS: 2 15:52:06 -861.186917 0.483439 BFGS: 3 15:52:07 -861.305858 0.406237 BFGS: 4 15:52:08 -861.380409 0.347495 BFGS: 5 15:52:09 -861.430295 0.317013 BFGS: 6 15:52:10 -861.494133 0.291071 BFGS: 7 15:52:11 -861.565347 0.300190 BFGS: 8 15:52:12 -861.646848 0.305036 BFGS: 9 15:52:13 -861.727699 0.334111 BFGS: 10 15:52:14 -861.808574 0.385902 BFGS: 11 15:52:15 -861.886595 0.389455 BFGS: 12 15:52:16 -861.958053 0.349215 BFGS: 13 15:52:18 -862.019684 0.333720 BFGS: 14 15:52:19 -862.069124 0.355621 BFGS: 15 15:52:20 -862.107460 0.375073 BFGS: 16 15:52:22 -862.137150 0.382183 BFGS: 17 15:52:24 -862.180095 0.381699 BFGS: 18 15:52:25 -862.220254 0.373745 BFGS: 19 15:52:26 -862.258872 0.362736 BFGS: 20 15:52:27 -862.296492 0.350696 BFGS: 21 15:52:28 -862.333426 0.338246 BFGS: 22 15:52:29 -862.369769 0.336820 BFGS: 23 15:52:29 -862.405463 0.337201 BFGS: 24 15:52:30 -862.440465 0.333619 BFGS: 25 15:52:30 -862.474702 0.326861 BFGS: 26 15:52:31 -862.508066 0.317488 BFGS: 27 15:52:31 -862.540488 0.305834 BFGS: 28 15:52:32 -862.571840 0.292235 BFGS: 29 15:52:32 -862.602038 0.277126 BFGS: 30 15:52:33 -862.630982 0.260754 BFGS: 31 15:52:35 -862.658594 0.243342 BFGS: 32 15:52:37 -862.684812 0.225040 BFGS: 33 15:52:38 -862.709593 0.206038 BFGS: 34 15:52:39 -862.732874 0.186625 BFGS: 35 15:52:39 -862.754671 0.166781 BFGS: 36 15:52:39 -862.774950 0.156020 BFGS: 37 15:52:40 -862.793777 0.145530 BFGS: 38 15:52:40 -862.811219 0.135355 BFGS: 39 15:52:40 -862.827307 0.125446 BFGS: 40 15:52:40 -862.842171 0.115836 BFGS: 41 15:52:41 -862.855909 0.106409 BFGS: 42 15:52:41 -862.868691 0.100257 BFGS: 43 15:52:41 -862.880714 0.104844 BFGS: 44 15:52:42 -862.892216 0.111825 BFGS: 45 15:52:42 -862.903538 0.117375 BFGS: 46 15:52:44 -862.915107 0.121116 BFGS: 47 15:52:46 -862.927355 0.122683 BFGS: 48 15:52:47 -862.940785 0.121722 BFGS: 49 15:52:49 -862.955935 0.125051 BFGS: 50 15:52:51 -862.973440 0.135121 BFGS: 51 15:52:53 -862.993657 0.144747 BFGS: 52 15:52:54 -863.017552 0.153674 BFGS: 53 15:52:55 -863.045770 0.160729 BFGS: 54 15:52:55 -863.079709 0.163588 BFGS: 55 15:52:56 -863.105370 0.175482 BFGS: 56 15:52:57 -863.130824 0.165576 BFGS: 57 15:52:58 -863.156082 0.173995 BFGS: 58 15:52:59 -863.175110 0.147020 BFGS: 59 15:52:59 -863.198216 0.116034 BFGS: 60 15:53:00 -863.210529 0.111119 BFGS: 61 15:53:01 -863.220980 0.108699 BFGS: 62 15:53:03 -863.230426 0.111656 BFGS: 63 15:53:04 -863.239004 0.114514 BFGS: 64 15:53:06 -863.246768 0.117084 BFGS: 65 15:53:07 -863.253751 0.119213 BFGS: 66 15:53:08 -863.260024 0.120595 BFGS: 67 15:53:09 -863.265675 0.121151 BFGS: 68 15:53:11 -863.270770 0.121053 BFGS: 69 15:53:12 -863.275502 0.120286 BFGS: 70 15:53:13 -863.280072 0.118838 BFGS: 71 15:53:15 -863.285078 0.116567 BFGS: 72 15:53:16 -863.291406 0.112379 BFGS: 73 15:53:18 -863.299892 0.106039 BFGS: 74 15:53:19 -863.308554 0.100089 BFGS: 75 15:53:20 -863.315827 0.095616 BFGS: 76 15:53:21 -863.320228 0.092498 BFGS: 77 15:53:23 -863.322794 0.093533 BFGS: 78 15:53:25 -863.325259 0.094061 BFGS: 79 15:53:25 -863.327126 0.095444 BFGS: 80 15:53:26 -863.328794 0.093757 BFGS: 81 15:53:27 -863.330694 0.092577 BFGS: 82 15:53:28 -863.333612 0.086836 BFGS: 83 15:53:29 -863.337394 0.081226 BFGS: 84 15:53:31 -863.341874 0.073104 BFGS: 85 15:53:32 -863.346913 0.081901 BFGS: 86 15:53:33 -863.352858 0.091127 BFGS: 87 15:53:34 -863.359344 0.112287 BFGS: 88 15:53:35 -863.366116 0.124623 BFGS: 89 15:53:36 -863.372451 0.129196 BFGS: 90 15:53:38 -863.378530 0.128489 BFGS: 91 15:53:39 -863.384435 0.123716 BFGS: 92 15:53:40 -863.390028 0.115772 BFGS: 93 15:53:40 -863.395241 0.105480 BFGS: 94 15:53:41 -863.400131 0.093033 BFGS: 95 15:53:42 -863.404564 0.078857 BFGS: 96 15:53:43 -863.408490 0.063394 BFGS: 97 15:53:43 -863.411882 0.061800 BFGS: 98 15:53:44 -863.414753 0.068680 BFGS: 99 15:53:46 -863.417169 0.077027 BFGS: 100 15:53:47 -863.419269 0.085328 BFGS: 101 15:53:48 -863.421300 0.093053 BFGS: 102 15:53:48 -863.423609 0.099605 BFGS: 103 15:53:49 -863.426463 0.104693 BFGS: 104 15:53:49 -863.429937 0.108419 BFGS: 105 15:53:49 -863.433997 0.110839 BFGS: 106 15:53:50 -863.438523 0.111902 BFGS: 107 15:53:50 -863.443402 0.111808 BFGS: 108 15:53:50 -863.448516 0.110550 BFGS: 109 15:53:53 -863.453669 0.108435 BFGS: 110 15:53:54 -863.458740 0.105759 BFGS: 111 15:53:56 -863.463676 0.102585 BFGS: 112 15:53:56 -863.468422 0.099095 BFGS: 113 15:53:57 -863.472884 0.095527 BFGS: 114 15:53:58 -863.477146 0.091896 BFGS: 115 15:53:59 -863.481251 0.088168 BFGS: 116 15:54:00 -863.485196 0.084392 BFGS: 117 15:54:01 -863.489003 0.080633 BFGS: 118 15:54:02 -863.492693 0.076973 BFGS: 119 15:54:03 -863.496288 0.073473 BFGS: 120 15:54:04 -863.499839 0.075581 BFGS: 121 15:54:05 -863.503379 0.077166 BFGS: 122 15:54:06 -863.506948 0.077733 BFGS: 123 15:54:07 -863.510593 0.077148 BFGS: 124 15:54:08 -863.514339 0.075283 BFGS: 125 15:54:10 -863.518206 0.077918 BFGS: 126 15:54:11 -863.522315 0.079254 BFGS: 127 15:54:11 -863.526742 0.078816 BFGS: 128 15:54:13 -863.531542 0.076004 BFGS: 129 15:54:14 -863.536776 0.073589 BFGS: 130 15:54:15 -863.542575 0.074288 BFGS: 131 15:54:16 -863.548400 0.068399 BFGS: 132 15:54:17 -863.551619 0.067128 BFGS: 133 15:54:19 -863.555309 0.064928 BFGS: 134 15:54:20 -863.556783 0.061959 BFGS: 135 15:54:21 -863.557991 0.060997 BFGS: 136 15:54:22 -863.559133 0.057343 BFGS: 137 15:54:23 -863.560183 0.058392 BFGS: 138 15:54:23 -863.561077 0.056697 BFGS: 139 15:54:23 -863.561809 0.056701 BFGS: 140 15:54:24 -863.562621 0.055306 BFGS: 141 15:54:25 -863.563378 0.053281 BFGS: 142 15:54:26 -863.564249 0.054282 BFGS: 143 15:54:27 -863.565119 0.055545 BFGS: 144 15:54:28 -863.566029 0.055098 BFGS: 145 15:54:29 -863.566947 0.052511 BFGS: 146 15:54:30 -863.567919 0.048122 BFGS: 147 15:54:31 -863.569034 0.044032 BFGS: 148 15:54:33 -863.570434 0.057950 BFGS: 149 15:54:33 -863.572112 0.066713 BFGS: 150 15:54:34 -863.573997 0.068300 BFGS: 151 15:54:35 -863.576251 0.063657 BFGS: 152 15:54:36 -863.578839 0.053679 BFGS: 153 15:54:38 -863.580991 0.053992 BFGS: 154 15:54:39 -863.582932 0.048693 BFGS: 155 15:54:40 -863.584672 0.044643 BFGS: 156 15:54:41 -863.586153 0.041381 BFGS: 157 15:54:42 -863.587313 0.034236 BFGS: 158 15:54:43 -863.588096 0.031926 BFGS: 159 15:54:45 -863.588548 0.026115 BFGS: 160 15:54:45 -863.589299 0.025961 BFGS: 161 15:54:47 -863.589683 0.025280 BFGS: 162 15:54:48 -863.589913 0.024306 BFGS: 163 15:54:49 -863.590030 0.023834 BFGS: 164 15:54:50 -863.590145 0.023646 BFGS: 165 15:54:51 -863.590311 0.023627 BFGS: 166 15:54:52 -863.590624 0.024173 BFGS: 167 15:54:53 -863.591205 0.026787 BFGS: 168 15:54:54 -863.592152 0.034555 BFGS: 169 15:54:54 -863.593205 0.035482 BFGS: 170 15:54:54 -863.594160 0.034476 BFGS: 171 15:54:54 -863.594629 0.035390 BFGS: 172 15:54:54 -863.594866 0.035709 BFGS: 173 15:54:55 -863.595038 0.035981 BFGS: 174 15:54:55 -863.595254 0.036498 BFGS: 175 15:54:55 -863.595656 0.037220 BFGS: 176 15:54:55 -863.596446 0.038833 BFGS: 177 15:54:55 -863.597622 0.049761 BFGS: 178 15:54:56 -863.598990 0.055621 BFGS: 179 15:54:58 -863.600463 0.057383 BFGS: 180 15:54:58 -863.601973 0.056083 BFGS: 181 15:54:59 -863.603460 0.051946 BFGS: 182 15:55:01 -863.604849 0.046273 BFGS: 183 15:55:01 -863.606111 0.038648 BFGS: 184 15:55:02 -863.607186 0.030463 BFGS: 185 15:55:04 -863.608046 0.023014 BFGS: 186 15:55:04 -863.608634 0.015149 BFGS: 187 15:55:05 -863.608894 0.013264 BFGS: 188 15:55:06 -863.608917 0.006357 BFGS: 189 15:55:07 -863.608946 0.002956 BFGS: 190 15:55:07 -863.608960 0.001838 BFGS: 191 15:55:07 -863.608962 0.001239 BFGS: 192 15:55:07 -863.608963 0.000553 BFGS: 193 15:55:08 -863.608963 0.000302 BFGS: 194 15:55:08 -863.608963 0.000130 BFGS: 195 15:55:08 -863.608963 0.000065 BFGS: 196 15:55:08 -863.608963 0.000039 BFGS: 197 15:55:09 -863.608963 0.000019 BFGS: 198 15:55:09 -863.608963 0.000009 BFGS: 199 15:55:09 -863.608963 0.000006 BFGS: 200 15:55:09 -863.608963 0.000003 BFGS: 201 15:55:09 -863.608963 0.000001 BFGS: 202 15:55:10 -863.608963 0.000000 BFGS: 203 15:55:10 -863.608963 0.000000 BFGS: 204 15:55:10 -863.608963 0.000000 BFGS: 205 15:55:10 -863.608963 0.000000 BFGS: 206 15:55:11 -863.608963 0.000000 BFGS: 207 15:55:12 -863.608963 0.000000 BFGS: 208 15:55:13 -863.608963 0.000000 Minimization converged after 208 steps. Maximum force component: 7.478490031199815e-09 eV/Angstrom Maximum stress component: 5.342269926733884e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.74078917e-35 3.75579644e-01 0.00000000e+00] [5.00000000e-01 8.75579644e-01 0.00000000e+00] [7.76659783e-35 6.24420356e-01 0.00000000e+00] [5.00000000e-01 1.24420356e-01 3.84330545e-18] [4.42606942e-01 1.66405420e-34 7.95171811e-01] [5.57393058e-01 1.52538302e-34 2.04828189e-01] [9.42606942e-01 5.00000000e-01 7.95171811e-01] [5.73930577e-02 5.00000000e-01 2.04828189e-01] [6.64356433e-01 3.05076603e-34 5.47919774e-01] [3.35643567e-01 1.66405420e-34 4.52080226e-01] [1.64356433e-01 5.00000000e-01 5.47919774e-01] [8.35643567e-01 5.00000000e-01 4.52080226e-01] [2.27370807e-01 1.52538302e-34 1.05869129e-01] [7.72629193e-01 2.49608130e-34 8.94130871e-01] [7.27370807e-01 5.00000000e-01 1.05869129e-01] [2.72629193e-01 5.00000000e-01 8.94130871e-01] [5.51523376e-01 8.84218176e-01 6.50261264e-01] [4.48476624e-01 8.84218176e-01 3.49738736e-01] [5.15233757e-02 3.84218176e-01 6.50261264e-01] [9.48476624e-01 3.84218176e-01 3.49738736e-01] [4.48476624e-01 1.15781824e-01 3.49738736e-01] [5.51523376e-01 1.15781824e-01 6.50261264e-01] [9.48476624e-01 6.15781824e-01 3.49738736e-01] [5.15233757e-02 6.15781824e-01 6.50261264e-01] [4.14297733e-01 8.13298619e-01 7.68594821e-01] [5.85702267e-01 8.13298619e-01 2.31405179e-01] [9.14297733e-01 3.13298619e-01 7.68594821e-01] [8.57022675e-02 3.13298619e-01 2.31405179e-01] [5.85702267e-01 1.86701381e-01 2.31405179e-01] [4.14297733e-01 1.86701381e-01 7.68594821e-01] [8.57022675e-02 6.86701381e-01 2.31405179e-01] [9.14297733e-01 6.86701381e-01 7.68594821e-01] [6.78458843e-01 8.15557936e-01 4.67816017e-01] [3.21541157e-01 8.15557936e-01 5.32183983e-01] [1.78458843e-01 3.15557936e-01 4.67816017e-01] [8.21541157e-01 3.15557936e-01 5.32183983e-01] [3.21541157e-01 1.84442064e-01 5.32183983e-01] [6.78458843e-01 1.84442064e-01 4.67816017e-01] [8.21541157e-01 6.84442064e-01 5.32183983e-01] [1.78458843e-01 6.84442064e-01 4.67816017e-01] [2.71654207e-01 8.54250593e-01 8.83035513e-01] [7.28345793e-01 8.54250593e-01 1.16964487e-01] [7.71654207e-01 3.54250593e-01 8.83035513e-01] [2.28345793e-01 3.54250593e-01 1.16964487e-01] [7.28345793e-01 1.45749407e-01 1.16964487e-01] [2.71654207e-01 1.45749407e-01 8.83035513e-01] [2.28345793e-01 6.45749407e-01 1.16964487e-01] [7.71654207e-01 6.45749407e-01 8.83035513e-01] [6.71576295e-01 8.78174957e-01 8.12929826e-01] [3.28423705e-01 8.78174957e-01 1.87070174e-01] [1.71576295e-01 3.78174957e-01 8.12929826e-01] [8.28423705e-01 3.78174957e-01 1.87070174e-01] [3.28423705e-01 1.21825043e-01 1.87070174e-01] [6.71576295e-01 1.21825043e-01 8.12929826e-01] [8.28423705e-01 6.21825043e-01 1.87070174e-01] [1.71576295e-01 6.21825043e-01 8.12929826e-01] [6.89391159e-01 3.21917631e-01 2.10108562e-01] [3.10608841e-01 3.21917631e-01 7.89891438e-01] [1.89391159e-01 8.21917631e-01 2.10108562e-01] [8.10608841e-01 8.21917631e-01 7.89891438e-01] [3.10608841e-01 6.78082369e-01 7.89891438e-01] [6.89391159e-01 6.78082369e-01 2.10108562e-01] [8.10608841e-01 1.78082369e-01 7.89891438e-01] [1.89391159e-01 1.78082369e-01 2.10108562e-01] [4.75633304e-01 8.92179331e-01 8.00738331e-01] [5.24366696e-01 8.92179331e-01 1.99261669e-01] [9.75633304e-01 3.92179331e-01 8.00738331e-01] [2.43666963e-02 3.92179331e-01 1.99261669e-01] [5.24366696e-01 1.07820669e-01 1.99261669e-01] [4.75633304e-01 1.07820669e-01 8.00738331e-01] [2.43666963e-02 6.07820669e-01 1.99261669e-01] [9.75633304e-01 6.07820669e-01 8.00738331e-01] [6.41996091e-01 8.92386592e-01 6.18929316e-01] [3.58003909e-01 8.92386592e-01 3.81070684e-01] [1.41996091e-01 3.92386592e-01 6.18929316e-01] [8.58003909e-01 3.92386592e-01 3.81070684e-01] [3.58003909e-01 1.07613408e-01 3.81070684e-01] [6.41996091e-01 1.07613408e-01 6.18929316e-01] [8.58003909e-01 6.07613408e-01 3.81070684e-01] [1.41996091e-01 6.07613408e-01 6.18929316e-01] [2.53144451e-01 8.89333292e-01 9.52410860e-02] [7.46855549e-01 8.89333292e-01 9.04758914e-01] [7.53144451e-01 3.89333292e-01 9.52410860e-02] [2.46855549e-01 3.89333292e-01 9.04758914e-01] [7.46855549e-01 1.10666708e-01 9.04758914e-01] [2.53144451e-01 1.10666708e-01 9.52410860e-02] [2.46855549e-01 6.10666708e-01 9.04758914e-01] [7.53144451e-01 6.10666708e-01 9.52410860e-02] [3.29214445e-01 7.89151525e-01 7.41690040e-01] [6.70785555e-01 7.89151525e-01 2.58309960e-01] [8.29214445e-01 2.89151525e-01 7.41690040e-01] [1.70785555e-01 2.89151525e-01 2.58309960e-01] [6.70785555e-01 2.10848475e-01 2.58309960e-01] [3.29214445e-01 2.10848475e-01 7.41690040e-01] [1.70785555e-01 7.10848475e-01 2.58309960e-01] [8.29214445e-01 7.10848475e-01 7.41690040e-01]] cellpar = Cell([[17.97826075536251, 3.275018841794338e-19, -0.33513248198276235], [2.907775333516708e-19, 13.88846549140411, -5.344626244172293e-18], [1.3442768003928618, -3.2411282382170097e-18, 7.196739355853501]]) forces = [[-4.28740673e-29 -2.04780266e-09 7.88045290e-28] [-4.28740673e-29 -2.04780266e-09 7.88045290e-28] [ 4.28740673e-29 2.04780266e-09 -7.88045290e-28] [ 4.28740673e-29 2.04780266e-09 -7.88045290e-28] [-7.33833530e-09 -1.49233665e-27 3.14141806e-09] [ 7.33833530e-09 1.49233665e-27 -3.14141806e-09] [-7.33833530e-09 -1.49233665e-27 3.14141806e-09] [ 7.33833530e-09 1.49267903e-27 -3.14141806e-09] [ 3.76343179e-09 -3.48260350e-28 8.51622568e-10] [-3.76343179e-09 3.48260350e-28 -8.51622568e-10] [ 3.76343179e-09 -3.48260350e-28 8.51622568e-10] [-3.76343179e-09 3.48260350e-28 -8.51622568e-10] [ 3.20283674e-09 -1.85551243e-27 4.17272493e-09] [-3.20283674e-09 1.85551243e-27 -4.17272493e-09] [ 3.20283674e-09 -1.85551243e-27 4.17272493e-09] [-3.20283674e-09 1.85551243e-27 -4.17272493e-09] [ 9.72994983e-10 -1.71216341e-09 -6.23868477e-09] [-9.72994983e-10 -1.71216341e-09 6.23868477e-09] [ 9.72994983e-10 -1.71216341e-09 -6.23868477e-09] [-9.72994983e-10 -1.71216341e-09 6.23868477e-09] [-9.72994983e-10 1.71216341e-09 6.23868477e-09] [ 9.72994983e-10 1.71216341e-09 -6.23868477e-09] [-9.72994983e-10 1.71216341e-09 6.23868477e-09] [ 9.72994983e-10 1.71216341e-09 -6.23868477e-09] [-5.89376972e-09 1.02932220e-09 1.22739140e-09] [ 5.89376972e-09 1.02932220e-09 -1.22739140e-09] [-5.89376972e-09 1.02932220e-09 1.22739140e-09] [ 5.89376972e-09 1.02932220e-09 -1.22739140e-09] [ 5.89376972e-09 -1.02932220e-09 -1.22739140e-09] [-5.89376972e-09 -1.02932220e-09 1.22739140e-09] [ 5.89376972e-09 -1.02932220e-09 -1.22739140e-09] [-5.89376972e-09 -1.02932220e-09 1.22739140e-09] [-3.43001121e-09 3.57912021e-09 -1.01053385e-09] [ 3.43001121e-09 3.57912021e-09 1.01053385e-09] [-3.43001121e-09 3.57912021e-09 -1.01053385e-09] [ 3.43001121e-09 3.57912021e-09 1.01053385e-09] [ 3.43001121e-09 -3.57912021e-09 1.01053385e-09] [-3.43001121e-09 -3.57912021e-09 -1.01053385e-09] [ 3.43001121e-09 -3.57912021e-09 1.01053385e-09] [-3.43001121e-09 -3.57912021e-09 -1.01053385e-09] [ 3.07866252e-09 3.48670105e-09 -3.45253817e-09] [-3.07866252e-09 3.48670105e-09 3.45253817e-09] [ 3.07866252e-09 3.48670105e-09 -3.45253817e-09] [-3.07866252e-09 3.48670105e-09 3.45253817e-09] [-3.07866252e-09 -3.48670105e-09 3.45253817e-09] [ 3.07866252e-09 -3.48670105e-09 -3.45253817e-09] [-3.07866252e-09 -3.48670105e-09 3.45253817e-09] [ 3.07866252e-09 -3.48670105e-09 -3.45253817e-09] [ 5.74133698e-09 -4.69614244e-10 -2.77196281e-09] [-5.74133698e-09 -4.69614244e-10 2.77196281e-09] [ 5.74133698e-09 -4.69614244e-10 -2.77196281e-09] [-5.74133698e-09 -4.69614244e-10 2.77196281e-09] [-5.74133698e-09 4.69614244e-10 2.77196281e-09] [ 5.74133698e-09 4.69614244e-10 -2.77196281e-09] [-5.74133698e-09 4.69614244e-10 2.77196281e-09] [ 5.74133698e-09 4.69614244e-10 -2.77196281e-09] [ 3.03906212e-09 4.11363121e-09 3.49807239e-09] [-3.03906212e-09 4.11363121e-09 -3.49807239e-09] [ 3.03906212e-09 4.11363121e-09 3.49807239e-09] [-3.03906212e-09 4.11363121e-09 -3.49807239e-09] [-3.03906212e-09 -4.11363121e-09 -3.49807239e-09] [ 3.03906212e-09 -4.11363121e-09 3.49807239e-09] [-3.03906212e-09 -4.11363121e-09 -3.49807239e-09] [ 3.03906212e-09 -4.11363121e-09 3.49807239e-09] [-8.76783424e-10 1.54363589e-09 -6.11761899e-09] [ 8.76783424e-10 1.54363589e-09 6.11761899e-09] [-8.76783424e-10 1.54363589e-09 -6.11761899e-09] [ 8.76783424e-10 1.54363589e-09 6.11761899e-09] [ 8.76783424e-10 -1.54363589e-09 6.11761899e-09] [-8.76783424e-10 -1.54363589e-09 -6.11761899e-09] [ 8.76783424e-10 -1.54363589e-09 6.11761899e-09] [-8.76783424e-10 -1.54363589e-09 -6.11761899e-09] [ 3.31391986e-09 9.82911834e-10 -3.07618050e-10] [-3.31391986e-09 9.82911834e-10 3.07618050e-10] [ 3.31391986e-09 9.82911834e-10 -3.07618050e-10] [-3.31391986e-09 9.82911834e-10 3.07618050e-10] [-3.31391986e-09 -9.82911834e-10 3.07618050e-10] [ 3.31391986e-09 -9.82911834e-10 -3.07618050e-10] [-3.31391986e-09 -9.82911834e-10 3.07618050e-10] [ 3.31391986e-09 -9.82911834e-10 -3.07618050e-10] [-7.61357446e-10 1.01690668e-09 -7.47849003e-09] [ 7.61357446e-10 1.01690668e-09 7.47849003e-09] [-7.61357446e-10 1.01690668e-09 -7.47849003e-09] [ 7.61357446e-10 1.01690668e-09 7.47849003e-09] [ 7.61357446e-10 -1.01690668e-09 7.47849003e-09] [-7.61357446e-10 -1.01690668e-09 -7.47849003e-09] [ 7.61357446e-10 -1.01690668e-09 7.47849003e-09] [-7.61357446e-10 -1.01690668e-09 -7.47849003e-09] [ 6.58134354e-10 -3.01362634e-09 -1.80467870e-09] [-6.58134354e-10 -3.01362634e-09 1.80467870e-09] [ 6.58134354e-10 -3.01362634e-09 -1.80467870e-09] [-6.58134354e-10 -3.01362634e-09 1.80467870e-09] [-6.58134354e-10 3.01362634e-09 1.80467870e-09] [ 6.58134354e-10 3.01362634e-09 -1.80467870e-09] [-6.58134354e-10 3.01362634e-09 1.80467870e-09] [ 6.58134354e-10 3.01362634e-09 -1.80467870e-09]] stress = [-4.95554638e-11 -5.34226993e-11 -5.35484715e-12 -1.08611046e-31 8.13097643e-12 3.73674716e-31] energy per atom = -8.995926696763492 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0