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 02:12:02 -859.916537 1.5027 BFGS: 1 02:12:02 -860.848606 0.7555 BFGS: 2 02:12:02 -861.186917 0.4834 BFGS: 3 02:12:02 -861.305858 0.4062 BFGS: 4 02:12:03 -861.380409 0.3475 BFGS: 5 02:12:03 -861.430295 0.3170 BFGS: 6 02:12:03 -861.494133 0.2911 BFGS: 7 02:12:03 -861.565347 0.3002 BFGS: 8 02:12:03 -861.646848 0.3050 BFGS: 9 02:12:03 -861.727699 0.3341 BFGS: 10 02:12:03 -861.808574 0.3859 BFGS: 11 02:12:03 -861.886595 0.3895 BFGS: 12 02:12:03 -861.958053 0.3492 BFGS: 13 02:12:03 -862.019684 0.3337 BFGS: 14 02:12:03 -862.069124 0.3556 BFGS: 15 02:12:03 -862.107460 0.3751 BFGS: 16 02:12:03 -862.137150 0.3822 BFGS: 17 02:12:03 -862.180095 0.3817 BFGS: 18 02:12:03 -862.220254 0.3737 BFGS: 19 02:12:03 -862.258872 0.3627 BFGS: 20 02:12:03 -862.296492 0.3507 BFGS: 21 02:12:03 -862.333426 0.3382 BFGS: 22 02:12:03 -862.369769 0.3368 BFGS: 23 02:12:03 -862.405463 0.3372 BFGS: 24 02:12:03 -862.440465 0.3336 BFGS: 25 02:12:03 -862.474702 0.3269 BFGS: 26 02:12:03 -862.508066 0.3175 BFGS: 27 02:12:03 -862.540488 0.3058 BFGS: 28 02:12:03 -862.571840 0.2922 BFGS: 29 02:12:03 -862.602038 0.2771 BFGS: 30 02:12:03 -862.630982 0.2608 BFGS: 31 02:12:03 -862.658594 0.2433 BFGS: 32 02:12:03 -862.684812 0.2250 BFGS: 33 02:12:03 -862.709593 0.2060 BFGS: 34 02:12:03 -862.732874 0.1866 BFGS: 35 02:12:03 -862.754671 0.1668 BFGS: 36 02:12:03 -862.774950 0.1560 BFGS: 37 02:12:03 -862.793777 0.1455 BFGS: 38 02:12:03 -862.811219 0.1354 BFGS: 39 02:12:03 -862.827307 0.1254 BFGS: 40 02:12:03 -862.842171 0.1158 BFGS: 41 02:12:03 -862.855909 0.1064 BFGS: 42 02:12:03 -862.868691 0.1003 BFGS: 43 02:12:03 -862.880714 0.1048 BFGS: 44 02:12:03 -862.892216 0.1118 BFGS: 45 02:12:03 -862.903538 0.1174 BFGS: 46 02:12:03 -862.915107 0.1211 BFGS: 47 02:12:03 -862.927355 0.1227 BFGS: 48 02:12:03 -862.940785 0.1217 BFGS: 49 02:12:03 -862.955935 0.1251 BFGS: 50 02:12:03 -862.973440 0.1351 BFGS: 51 02:12:04 -862.993657 0.1447 BFGS: 52 02:12:04 -863.017552 0.1537 BFGS: 53 02:12:04 -863.045770 0.1607 BFGS: 54 02:12:04 -863.079709 0.1636 BFGS: 55 02:12:04 -863.105370 0.1755 BFGS: 56 02:12:04 -863.130824 0.1656 BFGS: 57 02:12:04 -863.156082 0.1740 BFGS: 58 02:12:04 -863.175110 0.1470 BFGS: 59 02:12:04 -863.198216 0.1160 BFGS: 60 02:12:04 -863.210529 0.1111 BFGS: 61 02:12:04 -863.220980 0.1087 BFGS: 62 02:12:04 -863.230426 0.1117 BFGS: 63 02:12:04 -863.239004 0.1145 BFGS: 64 02:12:04 -863.246768 0.1171 BFGS: 65 02:12:04 -863.253751 0.1192 BFGS: 66 02:12:04 -863.260024 0.1206 BFGS: 67 02:12:04 -863.265675 0.1212 BFGS: 68 02:12:04 -863.270770 0.1211 BFGS: 69 02:12:04 -863.275502 0.1203 BFGS: 70 02:12:04 -863.280072 0.1188 BFGS: 71 02:12:04 -863.285078 0.1166 BFGS: 72 02:12:04 -863.291406 0.1124 BFGS: 73 02:12:04 -863.299892 0.1060 BFGS: 74 02:12:04 -863.308554 0.1001 BFGS: 75 02:12:04 -863.315827 0.0956 BFGS: 76 02:12:04 -863.320228 0.0925 BFGS: 77 02:12:04 -863.322794 0.0935 BFGS: 78 02:12:04 -863.325259 0.0941 BFGS: 79 02:12:04 -863.327126 0.0954 BFGS: 80 02:12:04 -863.328794 0.0938 BFGS: 81 02:12:04 -863.330694 0.0926 BFGS: 82 02:12:04 -863.333612 0.0868 BFGS: 83 02:12:04 -863.337394 0.0812 BFGS: 84 02:12:04 -863.341874 0.0731 BFGS: 85 02:12:04 -863.346913 0.0819 BFGS: 86 02:12:04 -863.352858 0.0911 BFGS: 87 02:12:04 -863.359344 0.1123 BFGS: 88 02:12:04 -863.366116 0.1246 BFGS: 89 02:12:04 -863.372451 0.1292 BFGS: 90 02:12:04 -863.378530 0.1285 BFGS: 91 02:12:04 -863.384435 0.1237 BFGS: 92 02:12:04 -863.390028 0.1158 BFGS: 93 02:12:04 -863.395241 0.1055 BFGS: 94 02:12:04 -863.400131 0.0930 BFGS: 95 02:12:04 -863.404564 0.0789 BFGS: 96 02:12:05 -863.408490 0.0634 BFGS: 97 02:12:05 -863.411882 0.0618 BFGS: 98 02:12:05 -863.414753 0.0687 BFGS: 99 02:12:05 -863.417169 0.0770 BFGS: 100 02:12:05 -863.419269 0.0853 BFGS: 101 02:12:05 -863.421300 0.0931 BFGS: 102 02:12:05 -863.423609 0.0996 BFGS: 103 02:12:05 -863.426463 0.1047 BFGS: 104 02:12:05 -863.429937 0.1084 BFGS: 105 02:12:05 -863.433997 0.1108 BFGS: 106 02:12:05 -863.438523 0.1119 BFGS: 107 02:12:05 -863.443402 0.1118 BFGS: 108 02:12:05 -863.448516 0.1105 BFGS: 109 02:12:05 -863.453669 0.1084 BFGS: 110 02:12:05 -863.458740 0.1058 BFGS: 111 02:12:05 -863.463676 0.1026 BFGS: 112 02:12:05 -863.468422 0.0991 BFGS: 113 02:12:05 -863.472884 0.0955 BFGS: 114 02:12:05 -863.477146 0.0919 BFGS: 115 02:12:05 -863.481251 0.0882 BFGS: 116 02:12:05 -863.485196 0.0844 BFGS: 117 02:12:05 -863.489003 0.0806 BFGS: 118 02:12:05 -863.492693 0.0770 BFGS: 119 02:12:05 -863.496288 0.0735 BFGS: 120 02:12:05 -863.499839 0.0756 BFGS: 121 02:12:05 -863.503379 0.0772 BFGS: 122 02:12:05 -863.506948 0.0777 BFGS: 123 02:12:05 -863.510593 0.0771 BFGS: 124 02:12:05 -863.514339 0.0753 BFGS: 125 02:12:05 -863.518206 0.0779 BFGS: 126 02:12:05 -863.522315 0.0793 BFGS: 127 02:12:05 -863.526742 0.0788 BFGS: 128 02:12:05 -863.531542 0.0760 BFGS: 129 02:12:05 -863.536776 0.0736 BFGS: 130 02:12:05 -863.542575 0.0743 BFGS: 131 02:12:05 -863.548400 0.0684 BFGS: 132 02:12:05 -863.551619 0.0671 BFGS: 133 02:12:05 -863.555309 0.0649 BFGS: 134 02:12:05 -863.556783 0.0620 BFGS: 135 02:12:05 -863.557991 0.0610 BFGS: 136 02:12:05 -863.559133 0.0573 BFGS: 137 02:12:06 -863.560183 0.0584 BFGS: 138 02:12:06 -863.561077 0.0567 BFGS: 139 02:12:06 -863.561809 0.0567 BFGS: 140 02:12:06 -863.562621 0.0553 BFGS: 141 02:12:06 -863.563378 0.0533 BFGS: 142 02:12:06 -863.564249 0.0543 BFGS: 143 02:12:06 -863.565119 0.0555 BFGS: 144 02:12:06 -863.566029 0.0551 BFGS: 145 02:12:06 -863.566947 0.0525 BFGS: 146 02:12:06 -863.567919 0.0481 BFGS: 147 02:12:06 -863.569034 0.0440 BFGS: 148 02:12:06 -863.570434 0.0579 BFGS: 149 02:12:06 -863.572112 0.0667 BFGS: 150 02:12:06 -863.573997 0.0683 BFGS: 151 02:12:06 -863.576251 0.0637 BFGS: 152 02:12:06 -863.578839 0.0537 BFGS: 153 02:12:06 -863.580991 0.0540 BFGS: 154 02:12:06 -863.582932 0.0487 BFGS: 155 02:12:06 -863.584672 0.0446 BFGS: 156 02:12:06 -863.586153 0.0414 BFGS: 157 02:12:06 -863.587313 0.0342 BFGS: 158 02:12:06 -863.588096 0.0319 BFGS: 159 02:12:06 -863.588548 0.0261 BFGS: 160 02:12:06 -863.589299 0.0260 BFGS: 161 02:12:06 -863.589683 0.0253 BFGS: 162 02:12:06 -863.589913 0.0243 BFGS: 163 02:12:06 -863.590030 0.0238 BFGS: 164 02:12:06 -863.590145 0.0236 BFGS: 165 02:12:06 -863.590311 0.0236 BFGS: 166 02:12:06 -863.590624 0.0242 BFGS: 167 02:12:06 -863.591205 0.0268 BFGS: 168 02:12:06 -863.592152 0.0346 BFGS: 169 02:12:06 -863.593205 0.0355 BFGS: 170 02:12:06 -863.594160 0.0345 BFGS: 171 02:12:06 -863.594629 0.0354 BFGS: 172 02:12:06 -863.594866 0.0357 BFGS: 173 02:12:06 -863.595038 0.0360 BFGS: 174 02:12:06 -863.595254 0.0365 BFGS: 175 02:12:06 -863.595656 0.0372 BFGS: 176 02:12:06 -863.596446 0.0388 BFGS: 177 02:12:06 -863.597622 0.0498 BFGS: 178 02:12:07 -863.598990 0.0556 BFGS: 179 02:12:07 -863.600463 0.0574 BFGS: 180 02:12:07 -863.601973 0.0561 BFGS: 181 02:12:07 -863.603460 0.0519 BFGS: 182 02:12:07 -863.604849 0.0463 BFGS: 183 02:12:07 -863.606111 0.0386 BFGS: 184 02:12:07 -863.607186 0.0305 BFGS: 185 02:12:07 -863.608046 0.0230 BFGS: 186 02:12:07 -863.608634 0.0151 BFGS: 187 02:12:07 -863.608894 0.0133 BFGS: 188 02:12:07 -863.608917 0.0064 BFGS: 189 02:12:07 -863.608946 0.0030 BFGS: 190 02:12:07 -863.608960 0.0018 BFGS: 191 02:12:07 -863.608962 0.0012 BFGS: 192 02:12:07 -863.608963 0.0006 BFGS: 193 02:12:07 -863.608963 0.0003 BFGS: 194 02:12:07 -863.608963 0.0001 BFGS: 195 02:12:07 -863.608963 0.0001 BFGS: 196 02:12:07 -863.608963 0.0000 BFGS: 197 02:12:07 -863.608963 0.0000 BFGS: 198 02:12:07 -863.608963 0.0000 BFGS: 199 02:12:07 -863.608963 0.0000 BFGS: 200 02:12:07 -863.608963 0.0000 BFGS: 201 02:12:07 -863.608963 0.0000 BFGS: 202 02:12:07 -863.608963 0.0000 BFGS: 203 02:12:07 -863.608963 0.0000 BFGS: 204 02:12:07 -863.608963 0.0000 BFGS: 205 02:12:07 -863.608963 0.0000 BFGS: 206 02:12:07 -863.608963 0.0000 BFGS: 207 02:12:07 -863.608963 0.0000 BFGS: 208 02:12:07 -863.608963 0.0000 Minimization converged after 208 steps. Maximum force component: 7.478543654662638e-09 eV/Angstrom Maximum stress component: 5.342193625089884e-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 = [[0.00000000e+00 3.75579644e-01 1.06673155e-33] [5.00000000e-01 8.75579644e-01 0.00000000e+00] [0.00000000e+00 6.24420356e-01 2.13346310e-34] [5.00000000e-01 1.24420356e-01 0.00000000e+00] [4.42606942e-01 0.00000000e+00 7.95171811e-01] [5.57393058e-01 0.00000000e+00 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 2.77342367e-35 4.52080226e-01] [1.64356433e-01 5.00000000e-01 5.47919774e-01] [8.35643567e-01 5.00000000e-01 4.52080226e-01] [2.27370807e-01 6.93355917e-35 1.05869129e-01] [7.72629193e-01 0.00000000e+00 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([[17.9782607553625, 1.6082417580943015e-19, -0.3351324819834152], [1.7745489383419193e-19, 13.888465491404114, -8.476205093567441e-18], [1.3442768003931393, -4.734661443340865e-18, 7.196739355853451]]) forces = [[-2.61650292e-29 -2.04779985e-09 1.24978325e-27] [-2.61650292e-29 -2.04779985e-09 1.24978325e-27] [ 2.61650292e-29 2.04779985e-09 -1.24978325e-27] [ 2.61650292e-29 2.04779985e-09 -1.24978325e-27] [-7.33821431e-09 -2.04050520e-27 3.14142420e-09] [ 7.33821431e-09 2.04050520e-27 -3.14142420e-09] [-7.33821431e-09 -2.04050520e-27 3.14142420e-09] [ 7.33821431e-09 2.04050520e-27 -3.14142420e-09] [ 3.76346337e-09 -5.72195861e-28 8.51627669e-10] [-3.76346337e-09 5.72195861e-28 -8.51627669e-10] [ 3.76346337e-09 -5.72195861e-28 8.51627669e-10] [-3.76346337e-09 5.72195861e-28 -8.51627669e-10] [ 3.20292379e-09 -2.75318418e-27 4.17269017e-09] [-3.20292379e-09 2.75318418e-27 -4.17269017e-09] [ 3.20292379e-09 -2.75318418e-27 4.17269017e-09] [-3.20292379e-09 2.75318418e-27 -4.17269017e-09] [ 9.72949248e-10 -1.71215336e-09 -6.23864625e-09] [-9.72949248e-10 -1.71215336e-09 6.23864625e-09] [ 9.72949248e-10 -1.71215336e-09 -6.23864625e-09] [-9.72949248e-10 -1.71215336e-09 6.23864625e-09] [-9.72949248e-10 1.71215336e-09 6.23864625e-09] [ 9.72949248e-10 1.71215336e-09 -6.23864625e-09] [-9.72949248e-10 1.71215336e-09 6.23864625e-09] [ 9.72949248e-10 1.71215336e-09 -6.23864625e-09] [-5.89409988e-09 1.02911224e-09 1.22736263e-09] [ 5.89409988e-09 1.02911224e-09 -1.22736263e-09] [-5.89409988e-09 1.02911224e-09 1.22736263e-09] [ 5.89409988e-09 1.02911224e-09 -1.22736263e-09] [ 5.89409988e-09 -1.02911224e-09 -1.22736263e-09] [-5.89409988e-09 -1.02911224e-09 1.22736263e-09] [ 5.89409988e-09 -1.02911224e-09 -1.22736263e-09] [-5.89409988e-09 -1.02911224e-09 1.22736263e-09] [-3.42999108e-09 3.57909663e-09 -1.01056825e-09] [ 3.42999108e-09 3.57909663e-09 1.01056825e-09] [-3.42999108e-09 3.57909663e-09 -1.01056825e-09] [ 3.42999108e-09 3.57909663e-09 1.01056825e-09] [ 3.42999108e-09 -3.57909663e-09 1.01056825e-09] [-3.42999108e-09 -3.57909663e-09 -1.01056825e-09] [ 3.42999108e-09 -3.57909663e-09 1.01056825e-09] [-3.42999108e-09 -3.57909663e-09 -1.01056825e-09] [ 3.07863113e-09 3.48677855e-09 -3.45245571e-09] [-3.07863113e-09 3.48677855e-09 3.45245571e-09] [ 3.07863113e-09 3.48677855e-09 -3.45245571e-09] [-3.07863113e-09 3.48677855e-09 3.45245571e-09] [-3.07863113e-09 -3.48677855e-09 3.45245571e-09] [ 3.07863113e-09 -3.48677855e-09 -3.45245571e-09] [-3.07863113e-09 -3.48677855e-09 3.45245571e-09] [ 3.07863113e-09 -3.48677855e-09 -3.45245571e-09] [ 5.74126763e-09 -4.69628498e-10 -2.77195663e-09] [-5.74126763e-09 -4.69628498e-10 2.77195663e-09] [ 5.74126763e-09 -4.69628498e-10 -2.77195663e-09] [-5.74126763e-09 -4.69628498e-10 2.77195663e-09] [-5.74126763e-09 4.69628498e-10 2.77195663e-09] [ 5.74126763e-09 4.69628498e-10 -2.77195663e-09] [-5.74126763e-09 4.69628498e-10 2.77195663e-09] [ 5.74126763e-09 4.69628498e-10 -2.77195663e-09] [ 3.03899560e-09 4.11356302e-09 3.49812222e-09] [-3.03899560e-09 4.11356302e-09 -3.49812222e-09] [ 3.03899560e-09 4.11356302e-09 3.49812222e-09] [-3.03899560e-09 4.11356302e-09 -3.49812222e-09] [-3.03899560e-09 -4.11356302e-09 -3.49812222e-09] [ 3.03899560e-09 -4.11356302e-09 3.49812222e-09] [-3.03899560e-09 -4.11356302e-09 -3.49812222e-09] [ 3.03899560e-09 -4.11356302e-09 3.49812222e-09] [-8.76660141e-10 1.54392378e-09 -6.11764570e-09] [ 8.76660141e-10 1.54392378e-09 6.11764570e-09] [-8.76660141e-10 1.54392378e-09 -6.11764570e-09] [ 8.76660141e-10 1.54392378e-09 6.11764570e-09] [ 8.76660141e-10 -1.54392378e-09 6.11764570e-09] [-8.76660141e-10 -1.54392378e-09 -6.11764570e-09] [ 8.76660141e-10 -1.54392378e-09 6.11764570e-09] [-8.76660141e-10 -1.54392378e-09 -6.11764570e-09] [ 3.31388730e-09 9.82939584e-10 -3.07636128e-10] [-3.31388730e-09 9.82939584e-10 3.07636128e-10] [ 3.31388730e-09 9.82939584e-10 -3.07636128e-10] [-3.31388730e-09 9.82939584e-10 3.07636128e-10] [-3.31388730e-09 -9.82939584e-10 3.07636128e-10] [ 3.31388730e-09 -9.82939584e-10 -3.07636128e-10] [-3.31388730e-09 -9.82939584e-10 3.07636128e-10] [ 3.31388730e-09 -9.82939584e-10 -3.07636128e-10] [-7.61458554e-10 1.01708498e-09 -7.47854365e-09] [ 7.61458554e-10 1.01708498e-09 7.47854365e-09] [-7.61458554e-10 1.01708498e-09 -7.47854365e-09] [ 7.61458554e-10 1.01708498e-09 7.47854365e-09] [ 7.61458554e-10 -1.01708498e-09 7.47854365e-09] [-7.61458554e-10 -1.01708498e-09 -7.47854365e-09] [ 7.61458554e-10 -1.01708498e-09 7.47854365e-09] [-7.61458554e-10 -1.01708498e-09 -7.47854365e-09] [ 6.58330070e-10 -3.01363580e-09 -1.80477729e-09] [-6.58330070e-10 -3.01363580e-09 1.80477729e-09] [ 6.58330070e-10 -3.01363580e-09 -1.80477729e-09] [-6.58330070e-10 -3.01363580e-09 1.80477729e-09] [-6.58330070e-10 3.01363580e-09 1.80477729e-09] [ 6.58330070e-10 3.01363580e-09 -1.80477729e-09] [-6.58330070e-10 3.01363580e-09 1.80477729e-09] [ 6.58330070e-10 3.01363580e-09 -1.80477729e-09]] stress = [-4.95557788e-11 -5.34219363e-11 -5.35560819e-12 6.16570498e-28 8.13110502e-12 -9.35975315e-28] 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