element(s): ['Ca', 'Si'] AFLOW prototype label: A14B19_hR66_167_b2cef_2ce2f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6627419', '7.9219349', '0.054730634', '0.10995619', '0.15297991', '0.21906542', '0.49912156', '0.83386845', '0.9427686', '0.19090354', '0.42750559', '0.83180081', '0.21519074', '0.38051718', '0.99060531', '0.43970547', '0.72942664'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.55473063] [0. 0. 0.60995619] [0.75087844 0. 0.25 ] [0.57377968 0.66282237 0.35372591] [0. 0. 0.65297991] [0. 0. 0.71906542] [0.41613155 0. 0.25 ] [0.5713476 0.59397884 0.30916958] [0.00951417 0.280207 0.21991247]] spacegroup = 167 cell = [[8.6627, 0, 0], [-4.33135, 7.5021182653635, 0], [0, 0, 68.6257]] ========================================= Step Time Energy fmax BFGS: 0 15:05:07 -741.173608 2.786866 BFGS: 1 15:05:08 -742.660689 2.783678 BFGS: 2 15:05:08 -744.169990 2.773927 BFGS: 3 15:05:10 -746.568479 2.754600 BFGS: 4 15:05:10 -747.698562 2.735625 BFGS: 5 15:05:11 -748.713637 2.712889 BFGS: 6 15:05:12 -749.638349 2.686385 BFGS: 7 15:05:13 -750.490347 2.656430 BFGS: 8 15:05:15 -751.280191 2.623084 BFGS: 9 15:05:16 -752.015376 2.586434 BFGS: 10 15:05:16 -752.701493 2.546604 BFGS: 11 15:05:17 -753.342897 2.503763 BFGS: 12 15:05:17 -753.943141 2.458130 BFGS: 13 15:05:19 -754.505267 2.409971 BFGS: 14 15:05:20 -755.032025 2.359597 BFGS: 15 15:05:20 -755.526026 2.307356 BFGS: 16 15:05:21 -755.989846 2.253624 BFGS: 17 15:05:22 -756.426074 2.198788 BFGS: 18 15:05:22 -756.837313 2.143230 BFGS: 19 15:05:23 -757.226153 2.087312 BFGS: 20 15:05:24 -757.595110 2.031367 BFGS: 21 15:05:24 -757.946573 1.975684 BFGS: 22 15:05:26 -758.282740 1.920509 BFGS: 23 15:05:27 -758.605586 1.866043 BFGS: 24 15:05:29 -758.916837 1.812444 BFGS: 25 15:05:30 -759.217967 1.759834 BFGS: 26 15:05:31 -759.510209 1.708305 BFGS: 27 15:05:32 -759.794574 1.657923 BFGS: 28 15:05:33 -760.071880 1.608739 BFGS: 29 15:05:34 -760.342777 1.560785 BFGS: 30 15:05:34 -760.607780 1.514086 BFGS: 31 15:05:35 -760.867291 1.468659 BFGS: 32 15:05:36 -761.121623 1.424512 BFGS: 33 15:05:37 -761.371021 1.381651 BFGS: 34 15:05:38 -761.615679 1.340073 BFGS: 35 15:05:39 -761.855752 1.301149 BFGS: 36 15:05:39 -762.091365 1.272311 BFGS: 37 15:05:40 -762.322624 1.244306 BFGS: 38 15:05:41 -762.549623 1.217105 BFGS: 39 15:05:42 -762.772444 1.190680 BFGS: 40 15:05:43 -762.991165 1.165001 BFGS: 41 15:05:43 -763.205857 1.140037 BFGS: 42 15:05:44 -763.416592 1.115757 BFGS: 43 15:05:45 -763.623440 1.092131 BFGS: 44 15:05:46 -763.826471 1.069125 BFGS: 45 15:05:47 -764.025754 1.046710 BFGS: 46 15:05:47 -764.221361 1.024853 BFGS: 47 15:05:48 -764.413362 1.003524 BFGS: 48 15:05:49 -764.601831 0.982693 BFGS: 49 15:05:50 -764.786842 0.962331 BFGS: 50 15:05:50 -764.968456 0.937937 BFGS: 51 15:05:51 -765.145284 0.917943 BFGS: 52 15:05:52 -765.318992 0.898359 BFGS: 53 15:05:53 -765.489635 0.879156 BFGS: 54 15:05:54 -765.657275 0.860307 BFGS: 55 15:05:54 -765.821970 0.841786 BFGS: 56 15:05:55 -765.983785 0.823570 BFGS: 57 15:05:55 -766.142734 0.805644 BFGS: 58 15:05:56 -766.298800 0.787998 BFGS: 59 15:05:57 -766.452061 0.770611 BFGS: 60 15:05:58 -766.602599 0.753466 BFGS: 61 15:05:59 -766.750493 0.736546 BFGS: 62 15:05:59 -766.895820 0.719836 BFGS: 63 15:06:00 -767.038657 0.703321 BFGS: 64 15:06:00 -767.179080 0.686988 BFGS: 65 15:06:01 -767.317162 0.670826 BFGS: 66 15:06:02 -767.452974 0.654823 BFGS: 67 15:06:03 -767.586584 0.638968 BFGS: 68 15:06:04 -767.718060 0.623252 BFGS: 69 15:06:04 -767.847466 0.607667 BFGS: 70 15:06:05 -767.974863 0.592203 BFGS: 71 15:06:06 -768.100309 0.576853 BFGS: 72 15:06:06 -768.223859 0.561611 BFGS: 73 15:06:07 -768.345566 0.546469 BFGS: 74 15:06:08 -768.465478 0.531480 BFGS: 75 15:06:08 -768.583637 0.516665 BFGS: 76 15:06:09 -768.700069 0.501924 BFGS: 77 15:06:10 -768.814817 0.487253 BFGS: 78 15:06:11 -768.927917 0.472648 BFGS: 79 15:06:12 -769.039403 0.458104 BFGS: 80 15:06:12 -769.149301 0.443620 BFGS: 81 15:06:13 -769.257636 0.429190 BFGS: 82 15:06:13 -769.364426 0.414811 BFGS: 83 15:06:14 -769.469686 0.400480 BFGS: 84 15:06:14 -769.573424 0.386192 BFGS: 85 15:06:15 -769.675646 0.371945 BFGS: 86 15:06:16 -769.776353 0.357734 BFGS: 87 15:06:17 -769.875540 0.343556 BFGS: 88 15:06:17 -769.973198 0.329408 BFGS: 89 15:06:18 -770.069313 0.315286 BFGS: 90 15:06:19 -770.163867 0.301187 BFGS: 91 15:06:20 -770.256836 0.287108 BFGS: 92 15:06:21 -770.348192 0.273046 BFGS: 93 15:06:22 -770.437900 0.258998 BFGS: 94 15:06:23 -770.525922 0.244960 BFGS: 95 15:06:23 -770.612214 0.230930 BFGS: 96 15:06:24 -770.696581 0.224230 BFGS: 97 15:06:25 -770.778792 0.223813 BFGS: 98 15:06:25 -770.859131 0.223018 BFGS: 99 15:06:26 -770.937522 0.221796 BFGS: 100 15:06:27 -771.013882 0.220104 BFGS: 101 15:06:28 -771.088124 0.217904 BFGS: 102 15:06:29 -771.160154 0.215156 BFGS: 103 15:06:30 -771.229869 0.211822 BFGS: 104 15:06:31 -771.297160 0.207861 BFGS: 105 15:06:32 -771.361906 0.203227 BFGS: 106 15:06:33 -771.423977 0.197868 BFGS: 107 15:06:34 -771.483230 0.191722 BFGS: 108 15:06:35 -771.539509 0.184714 BFGS: 109 15:06:35 -771.592641 0.176749 BFGS: 110 15:06:36 -771.642432 0.167706 BFGS: 111 15:06:37 -771.688668 0.157418 BFGS: 112 15:06:39 -771.731102 0.145648 BFGS: 113 15:06:40 -771.769454 0.132032 BFGS: 114 15:06:41 -771.803400 0.115949 BFGS: 115 15:06:42 -771.832577 0.117525 BFGS: 116 15:06:42 -771.856642 0.123707 BFGS: 117 15:06:43 -771.870719 0.120378 BFGS: 118 15:06:43 -771.885145 0.105054 BFGS: 119 15:06:44 -771.900476 0.080190 BFGS: 120 15:06:45 -771.910597 0.058494 BFGS: 121 15:06:46 -771.917410 0.041233 BFGS: 122 15:06:47 -771.921038 0.030111 BFGS: 123 15:06:47 -771.921762 0.021352 BFGS: 124 15:06:48 -771.922088 0.019808 BFGS: 125 15:06:49 -771.923068 0.016948 BFGS: 126 15:06:49 -771.923669 0.015355 BFGS: 127 15:06:50 -771.924190 0.018616 BFGS: 128 15:06:51 -771.924515 0.019632 BFGS: 129 15:06:52 -771.924843 0.019633 BFGS: 130 15:06:53 -771.925028 0.018866 BFGS: 131 15:06:53 -771.925083 0.018155 BFGS: 132 15:06:54 -771.925101 0.017956 BFGS: 133 15:06:55 -771.925144 0.018116 BFGS: 134 15:06:56 -771.925231 0.018464 BFGS: 135 15:06:57 -771.925343 0.018706 BFGS: 136 15:06:58 -771.925457 0.018676 BFGS: 137 15:06:58 -771.925593 0.018293 BFGS: 138 15:06:59 -771.925753 0.017396 BFGS: 139 15:07:00 -771.925907 0.016000 BFGS: 140 15:07:01 -771.926032 0.014370 BFGS: 141 15:07:01 -771.926166 0.012553 BFGS: 142 15:07:02 -771.926401 0.010604 BFGS: 143 15:07:03 -771.926874 0.011999 BFGS: 144 15:07:04 -771.927571 0.011733 BFGS: 145 15:07:05 -771.928357 0.009387 BFGS: 146 15:07:06 -771.928793 0.006781 BFGS: 147 15:07:07 -771.928999 0.005691 BFGS: 148 15:07:07 -771.929136 0.005665 BFGS: 149 15:07:08 -771.929231 0.006184 BFGS: 150 15:07:09 -771.929245 0.005641 BFGS: 151 15:07:09 -771.929226 0.004263 BFGS: 152 15:07:10 -771.929219 0.002740 BFGS: 153 15:07:11 -771.929226 0.001158 BFGS: 154 15:07:11 -771.929238 0.000678 BFGS: 155 15:07:12 -771.929245 0.000633 BFGS: 156 15:07:13 -771.929248 0.000533 BFGS: 157 15:07:14 -771.929246 0.000425 BFGS: 158 15:07:14 -771.929239 0.000371 BFGS: 159 15:07:15 -771.929233 0.000333 BFGS: 160 15:07:16 -771.929230 0.000230 BFGS: 161 15:07:17 -771.929230 0.000160 BFGS: 162 15:07:18 -771.929231 0.000156 BFGS: 163 15:07:19 -771.929232 0.000148 BFGS: 164 15:07:20 -771.929233 0.000109 BFGS: 165 15:07:21 -771.929233 0.000057 BFGS: 166 15:07:22 -771.929233 0.000032 BFGS: 167 15:07:22 -771.929233 0.000029 BFGS: 168 15:07:23 -771.929233 0.000025 BFGS: 169 15:07:24 -771.929233 0.000019 BFGS: 170 15:07:25 -771.929233 0.000014 BFGS: 171 15:07:25 -771.929233 0.000013 BFGS: 172 15:07:26 -771.929233 0.000010 BFGS: 173 15:07:27 -771.929233 0.000007 BFGS: 174 15:07:28 -771.929233 0.000005 BFGS: 175 15:07:28 -771.929233 0.000004 BFGS: 176 15:07:29 -771.929233 0.000003 BFGS: 177 15:07:30 -771.929233 0.000002 BFGS: 178 15:07:31 -771.929233 0.000001 BFGS: 179 15:07:32 -771.929233 0.000001 BFGS: 180 15:07:32 -771.929233 0.000001 BFGS: 181 15:07:33 -771.929233 0.000001 BFGS: 182 15:07:34 -771.929233 0.000000 BFGS: 183 15:07:34 -771.929233 0.000000 BFGS: 184 15:07:35 -771.929233 0.000000 BFGS: 185 15:07:36 -771.929233 0.000000 BFGS: 186 15:07:36 -771.929233 0.000000 BFGS: 187 15:07:37 -771.929233 0.000000 BFGS: 188 15:07:37 -771.929233 0.000000 BFGS: 189 15:07:38 -771.929233 0.000000 BFGS: 190 15:07:39 -771.929233 0.000000 BFGS: 191 15:07:39 -771.929233 0.000000 BFGS: 192 15:07:40 -771.929233 0.000000 BFGS: 193 15:07:41 -771.929233 0.000000 BFGS: 194 15:07:41 -771.929233 0.000000 BFGS: 195 15:07:42 -771.929233 0.000000 BFGS: 196 15:07:42 -771.929233 0.000000 BFGS: 197 15:07:43 -771.929233 0.000000 BFGS: 198 15:07:43 -771.929233 0.000000 BFGS: 199 15:07:44 -771.929233 0.000000 BFGS: 200 15:07:45 -771.929233 0.000000 BFGS: 201 15:07:45 -771.929233 0.000000 BFGS: 202 15:07:46 -771.929233 0.000000 BFGS: 203 15:07:47 -771.929233 0.000000 BFGS: 204 15:07:47 -771.929233 0.000000 BFGS: 205 15:07:48 -771.929233 0.000000 BFGS: 206 15:07:48 -771.929233 0.000000 BFGS: 207 15:07:49 -771.929233 0.000000 BFGS: 208 15:07:50 -771.929233 0.000000 BFGS: 209 15:07:50 -771.929233 0.000000 BFGS: 210 15:07:51 -771.929233 0.000000 BFGS: 211 15:07:52 -771.929233 0.000000 Minimization converged after 211 steps. Maximum force component: 4.324831211136027e-09 eV/Angstrom Maximum stress component: 2.7754946643042687e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.97148688e-33 3.08060143e-33 0.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [0.00000000e+00 1.00000000e+00 5.55943541e-01] [1.00000000e+00 1.00000000e+00 9.44056459e-01] [6.66666667e-01 3.33333333e-01 8.89276874e-01] [6.66666667e-01 3.33333333e-01 2.77389792e-01] [3.33333333e-01 6.66666667e-01 2.22610208e-01] [3.33333333e-01 6.66666667e-01 6.10723126e-01] [0.00000000e+00 6.56747544e-17 4.44056459e-01] [0.00000000e+00 0.00000000e+00 5.59435411e-02] [6.66666667e-01 3.33333333e-01 7.77389792e-01] [6.66666667e-01 3.33333333e-01 3.89276874e-01] [3.33333333e-01 6.66666667e-01 1.10723126e-01] [3.33333333e-01 6.66666667e-01 7.22610208e-01] [0.00000000e+00 1.00000000e+00 6.09129417e-01] [1.00000000e+00 1.00000000e+00 8.90870583e-01] [6.66666667e-01 3.33333333e-01 9.42462750e-01] [6.66666667e-01 3.33333333e-01 2.24203917e-01] [3.33333333e-01 6.66666667e-01 2.75796083e-01] [3.33333333e-01 6.66666667e-01 5.57537250e-01] [0.00000000e+00 7.22129278e-17 3.90870583e-01] [0.00000000e+00 0.00000000e+00 1.09129417e-01] [6.66666667e-01 3.33333333e-01 7.24203917e-01] [6.66666667e-01 3.33333333e-01 4.42462750e-01] [3.33333333e-01 6.66666667e-01 5.75372499e-02] [3.33333333e-01 6.66666667e-01 7.75796083e-01] [7.40300183e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 7.40300183e-01 2.50000000e-01] [2.59699817e-01 2.59699817e-01 2.50000000e-01] [4.06966849e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.36335159e-02 5.83333333e-01] [9.26366484e-01 5.93033151e-01 5.83333333e-01] [7.36335159e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.06966849e-01 9.16666667e-01] [5.93033151e-01 9.26366484e-01 9.16666667e-01] [2.59699817e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.59699817e-01 7.50000000e-01] [7.40300183e-01 7.40300183e-01 7.50000000e-01] [9.26366484e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.93033151e-01 8.33333333e-02] [4.06966849e-01 7.36335159e-02 8.33333333e-02] [5.93033151e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.26366484e-01 4.16666667e-01] [7.36335159e-02 4.06966849e-01 4.16666667e-01] [5.72775034e-01 6.64530744e-01 3.53936079e-01] [3.35469256e-01 9.08244290e-01 3.53936079e-01] [9.17557101e-02 4.27224966e-01 3.53936079e-01] [6.64530744e-01 5.72775034e-01 1.46063921e-01] [9.08244290e-01 3.35469256e-01 1.46063921e-01] [4.27224966e-01 9.17557101e-02 1.46063921e-01] [2.39441701e-01 9.97864078e-01 6.87269412e-01] [2.13592235e-03 2.41577623e-01 6.87269412e-01] [7.58422377e-01 7.60558299e-01 6.87269412e-01] [3.31197411e-01 9.06108368e-01 4.79397254e-01] [5.74910957e-01 6.68802589e-01 4.79397254e-01] [9.38916324e-02 4.25089043e-01 4.79397254e-01] [9.06108368e-01 3.31197411e-01 2.06027456e-02] [6.68802589e-01 5.74910957e-01 2.06027456e-02] [4.25089043e-01 9.38916324e-02 2.06027456e-02] [9.97864078e-01 2.39441701e-01 8.12730588e-01] [2.41577623e-01 2.13592235e-03 8.12730588e-01] [7.60558299e-01 7.58422377e-01 8.12730588e-01] [4.27224966e-01 3.35469256e-01 6.46063921e-01] [6.64530744e-01 9.17557101e-02 6.46063921e-01] [9.08244290e-01 5.72775034e-01 6.46063921e-01] [3.35469256e-01 4.27224966e-01 8.53936079e-01] [9.17557101e-02 6.64530744e-01 8.53936079e-01] [5.72775034e-01 9.08244290e-01 8.53936079e-01] [9.38916324e-02 6.68802589e-01 9.79397254e-01] [3.31197411e-01 4.25089043e-01 9.79397254e-01] [5.74910957e-01 9.06108368e-01 9.79397254e-01] [2.13592235e-03 7.60558299e-01 1.87269412e-01] [7.58422377e-01 9.97864078e-01 1.87269412e-01] [2.39441701e-01 2.41577623e-01 1.87269412e-01] [7.60558299e-01 2.13592235e-03 3.12730588e-01] [9.97864078e-01 7.58422377e-01 3.12730588e-01] [2.41577623e-01 2.39441701e-01 3.12730588e-01] [6.68802589e-01 9.38916324e-02 5.20602746e-01] [4.25089043e-01 3.31197411e-01 5.20602746e-01] [9.06108368e-01 5.74910957e-01 5.20602746e-01] [0.00000000e+00 1.00000000e+00 6.51368619e-01] [1.00000000e+00 1.00000000e+00 8.48631381e-01] [6.66666667e-01 3.33333333e-01 9.84701952e-01] [6.66666667e-01 3.33333333e-01 1.81964715e-01] [3.33333333e-01 6.66666667e-01 3.18035285e-01] [3.33333333e-01 6.66666667e-01 5.15298048e-01] [0.00000000e+00 7.73065212e-17 3.48631381e-01] [0.00000000e+00 0.00000000e+00 1.51368619e-01] [6.66666667e-01 3.33333333e-01 6.81964715e-01] [6.66666667e-01 3.33333333e-01 4.84701952e-01] [3.33333333e-01 6.66666667e-01 1.52980481e-02] [3.33333333e-01 6.66666667e-01 8.18035285e-01] [1.00000000e+00 1.00000000e+00 7.19777912e-01] 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66.8150795953848]]) forces = [[-1.38321854e-31 1.59720318e-31 5.18138798e-24] [ 2.76643707e-31 -1.59720318e-31 -4.98948472e-24] [ 6.18357883e-41 3.19440638e-31 -6.14090427e-24] [ 2.76643707e-31 -1.59720319e-31 -1.53522607e-24] [-1.84429138e-31 1.59720318e-31 4.60567821e-24] [ 2.76643707e-31 -1.59720318e-31 -4.60567821e-24] [-3.22323781e-26 -1.85623475e-25 3.20095639e-09] [ 3.22318248e-26 1.85623155e-25 -3.20095639e-09] [-3.22315828e-26 -1.85623475e-25 3.20095639e-09] [ 3.22317326e-26 1.85623235e-25 -3.20095639e-09] [-3.22314790e-26 -1.85623635e-25 3.20095639e-09] [ 3.22315943e-26 1.85623874e-25 -3.20095639e-09] [ 3.22317326e-26 1.85623874e-25 -3.20095639e-09] [-3.22318709e-26 -1.85623155e-25 3.20095639e-09] [ 3.22321937e-26 1.85623155e-25 -3.20095639e-09] [-3.22318709e-26 -1.85623076e-25 3.20095639e-09] [ 3.22321015e-26 1.85623635e-25 -3.20095639e-09] [-3.22319170e-26 -1.85623315e-25 3.20095639e-09] [ 3.37520909e-26 1.94375150e-25 -3.35187886e-09] [-3.37522753e-26 -1.94375150e-25 3.35187886e-09] [ 3.37521831e-26 1.94375310e-25 -3.35187886e-09] [-3.37514684e-26 -1.94375230e-25 3.35187886e-09] [ 3.37519526e-26 1.94375389e-25 -3.35187886e-09] [-3.37519526e-26 -1.94375709e-25 3.35187886e-09] [-3.37515146e-26 -1.94375150e-25 3.35187886e-09] [ 3.37524136e-26 1.94374910e-25 -3.35187886e-09] [-3.37517220e-26 -1.94375150e-25 3.35187886e-09] [ 3.37519065e-26 1.94375789e-25 -3.35187886e-09] [-3.37523560e-26 -1.94374830e-25 3.35187886e-09] [ 3.37522062e-26 1.94375669e-25 -3.35187886e-09] [ 3.02279562e-09 -1.68442280e-25 6.11033845e-24] [-1.51139781e-09 2.61781780e-09 1.36400283e-24] [-1.51139781e-09 -2.61781780e-09 -4.40388914e-24] [ 3.02279562e-09 1.24645783e-25 -1.18198537e-24] [-1.51139781e-09 2.61781780e-09 -1.32264279e-24] [-1.51139781e-09 -2.61781780e-09 8.26172592e-24] [ 3.02279562e-09 -1.68442280e-25 7.64556452e-24] [-1.51139781e-09 2.61781780e-09 1.36400283e-24] [-1.51139781e-09 -2.61781780e-09 -5.93911521e-24] [-3.02279562e-09 4.28331100e-26 -4.57511239e-24] [ 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1.60163968e-09] [-9.74831493e-11 2.83131842e-09 -1.60163968e-09] [ 2.50073525e-09 -1.33123633e-09 -1.60163968e-09] [-2.40325211e-09 -1.50008209e-09 -1.60163968e-09] [ 2.88251502e-26 1.66004187e-25 -2.86264000e-09] [-2.88256113e-26 -1.66004825e-25 2.86264000e-09] [ 2.88247813e-26 1.66004187e-25 -2.86264000e-09] [-2.88254729e-26 -1.66004825e-25 2.86264000e-09] [ 2.88251502e-26 1.66004187e-25 -2.86264000e-09] [-2.88256574e-26 -1.66004905e-25 2.86264000e-09] [-2.88247813e-26 -1.66004187e-25 2.86264000e-09] [ 2.88249658e-26 1.66005784e-25 -2.86264000e-09] [-2.88262568e-26 -1.66004825e-25 2.86264000e-09] [ 2.88250580e-26 1.66005624e-25 -2.86264000e-09] [-2.88255190e-26 -1.66004187e-25 2.86264000e-09] [ 2.88242280e-26 1.66005784e-25 -2.86264000e-09] [-3.25593953e-26 -1.87509731e-25 3.23350568e-09] [ 3.25600408e-26 1.87509731e-25 -3.23350568e-09] [-3.25590264e-26 -1.87510370e-25 3.23350568e-09] [ 3.25599486e-26 1.87510050e-25 -3.23350568e-09] [-3.25612396e-26 -1.87509731e-25 3.23350568e-09] [ 3.25590264e-26 1.87510370e-25 -3.23350568e-09] [ 3.25601330e-26 1.87509731e-25 -3.23350568e-09] [-3.25602713e-26 -1.87511328e-25 3.23350568e-09] [ 3.25598333e-26 1.87510370e-25 -3.23350568e-09] [-3.25601330e-26 -1.87511008e-25 3.23350568e-09] [ 3.25593953e-26 1.87510370e-25 -3.23350568e-09] [-3.25605018e-26 -1.87511647e-25 3.23350568e-09] [ 4.32483121e-09 -3.36336141e-25 3.02672043e-24] [-2.16241561e-09 3.74541370e-09 -6.38588002e-24] [-2.16241561e-09 -3.74541370e-09 1.02676769e-23] [ 4.32483121e-09 4.04913684e-26 -8.10366857e-24] [-2.16241561e-09 3.74541370e-09 6.27973504e-24] [-2.16241561e-09 -3.74541370e-09 4.12677263e-24] [ 4.32483121e-09 -3.36336141e-25 3.02672043e-24] [-2.16241561e-09 3.74541370e-09 -7.92110609e-24] [-2.16241561e-09 -3.74541370e-09 1.10352899e-23] [-4.32483121e-09 -6.14262300e-26 1.57895778e-24] [ 2.16241561e-09 -3.74541370e-09 4.85065396e-24] [ 2.16241561e-09 3.74541370e-09 -4.89438566e-24] [-4.32483121e-09 -1.66100538e-25 3.11418384e-24] [ 2.16241561e-09 -3.74541370e-09 2.44975750e-25] [ 2.16241561e-09 3.74541370e-09 1.81340054e-23] [-4.32483121e-09 -8.23610916e-26 3.11418384e-24] [ 2.16241561e-09 -3.74541370e-09 -7.43115459e-24] [ 2.16241561e-09 3.74541370e-09 -4.89438566e-24] [-1.27117061e-09 2.28924551e-10 -5.17465657e-10] [ 4.37330827e-10 -1.21532831e-09 -5.17465657e-10] [ 8.33839781e-10 9.86403764e-10 -5.17465657e-10] [ 8.33839781e-10 -9.86403764e-10 5.17465657e-10] [-1.27117061e-09 -2.28924551e-10 5.17465657e-10] [ 4.37330827e-10 1.21532831e-09 5.17465657e-10] [-1.27117061e-09 2.28924551e-10 -5.17465657e-10] [ 4.37330827e-10 -1.21532831e-09 -5.17465657e-10] [ 8.33839781e-10 9.86403764e-10 -5.17465657e-10] [ 8.33839781e-10 -9.86403764e-10 5.17465657e-10] [-1.27117061e-09 -2.28924551e-10 5.17465657e-10] [ 4.37330827e-10 1.21532831e-09 5.17465657e-10] [-1.27117061e-09 2.28924551e-10 -5.17465657e-10] [ 4.37330827e-10 -1.21532831e-09 -5.17465657e-10] [ 8.33839781e-10 9.86403764e-10 -5.17465657e-10] [ 8.33839781e-10 -9.86403764e-10 5.17465657e-10] [-1.27117061e-09 -2.28924551e-10 5.17465657e-10] [ 4.37330827e-10 1.21532831e-09 5.17465657e-10] [ 1.27117061e-09 -2.28924551e-10 5.17465657e-10] [-4.37330827e-10 1.21532831e-09 5.17465657e-10] [-8.33839781e-10 -9.86403764e-10 5.17465657e-10] [-8.33839781e-10 9.86403764e-10 -5.17465657e-10] [ 1.27117061e-09 2.28924551e-10 -5.17465657e-10] [-4.37330827e-10 -1.21532831e-09 -5.17465657e-10] [ 1.27117061e-09 -2.28924551e-10 5.17465657e-10] [-4.37330827e-10 1.21532831e-09 5.17465657e-10] [-8.33839781e-10 -9.86403764e-10 5.17465657e-10] [-8.33839781e-10 9.86403764e-10 -5.17465657e-10] [ 1.27117061e-09 2.28924551e-10 -5.17465657e-10] [-4.37330827e-10 -1.21532831e-09 -5.17465657e-10] [ 1.27117061e-09 -2.28924551e-10 5.17465657e-10] [-4.37330827e-10 1.21532831e-09 5.17465657e-10] [-8.33839781e-10 -9.86403764e-10 5.17465657e-10] [-8.33839781e-10 9.86403764e-10 -5.17465657e-10] [ 1.27117061e-09 2.28924551e-10 -5.17465657e-10] [-4.37330827e-10 -1.21532831e-09 -5.17465657e-10] [-2.73394105e-09 7.72952534e-10 1.34454378e-09] [ 6.97573996e-10 -2.75413867e-09 1.34454378e-09] [ 2.03636706e-09 1.98118614e-09 1.34454378e-09] [ 2.03636706e-09 -1.98118614e-09 -1.34454378e-09] [-2.73394105e-09 -7.72952534e-10 -1.34454378e-09] [ 6.97573996e-10 2.75413867e-09 -1.34454378e-09] [-2.73394105e-09 7.72952534e-10 1.34454378e-09] [ 6.97573996e-10 -2.75413867e-09 1.34454378e-09] [ 2.03636706e-09 1.98118614e-09 1.34454378e-09] [ 2.03636706e-09 -1.98118614e-09 -1.34454378e-09] [-2.73394105e-09 -7.72952534e-10 -1.34454378e-09] [ 6.97573996e-10 2.75413867e-09 -1.34454378e-09] [-2.73394105e-09 7.72952534e-10 1.34454378e-09] [ 6.97573996e-10 -2.75413867e-09 1.34454378e-09] [ 2.03636706e-09 1.98118614e-09 1.34454378e-09] [ 2.03636706e-09 -1.98118614e-09 -1.34454378e-09] [-2.73394105e-09 -7.72952534e-10 -1.34454378e-09] [ 6.97573996e-10 2.75413867e-09 -1.34454378e-09] [ 2.73394105e-09 -7.72952534e-10 -1.34454378e-09] [-6.97573996e-10 2.75413867e-09 -1.34454378e-09] [-2.03636706e-09 -1.98118614e-09 -1.34454378e-09] [-2.03636706e-09 1.98118614e-09 1.34454378e-09] [ 2.73394105e-09 7.72952534e-10 1.34454378e-09] [-6.97573996e-10 -2.75413867e-09 1.34454378e-09] [ 2.73394105e-09 -7.72952534e-10 -1.34454378e-09] [-6.97573996e-10 2.75413867e-09 -1.34454378e-09] [-2.03636706e-09 -1.98118614e-09 -1.34454378e-09] [-2.03636706e-09 1.98118614e-09 1.34454378e-09] [ 2.73394105e-09 7.72952534e-10 1.34454378e-09] [-6.97573996e-10 -2.75413867e-09 1.34454378e-09] [ 2.73394105e-09 -7.72952534e-10 -1.34454378e-09] [-6.97573996e-10 2.75413867e-09 -1.34454378e-09] [-2.03636706e-09 -1.98118614e-09 -1.34454378e-09] [-2.03636706e-09 1.98118614e-09 1.34454378e-09] [ 2.73394105e-09 7.72952534e-10 1.34454378e-09] [-6.97573996e-10 -2.75413867e-09 1.34454378e-09]] stress = [ 2.01455789e-10 2.01455789e-10 2.77549466e-10 9.43000027e-26 -1.04013231e-25 2.03422591e-25] energy per atom = -3.8110322759062294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0