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 16:18:30 -741.173608 2.7869 BFGS: 1 16:18:30 -742.660689 2.7837 BFGS: 2 16:18:31 -744.169990 2.7739 BFGS: 3 16:18:31 -746.568479 2.7546 BFGS: 4 16:18:32 -747.698562 2.7356 BFGS: 5 16:18:32 -748.713637 2.7129 BFGS: 6 16:18:33 -749.638349 2.6864 BFGS: 7 16:18:33 -750.490347 2.6564 BFGS: 8 16:18:34 -751.280191 2.6231 BFGS: 9 16:18:35 -752.015376 2.5864 BFGS: 10 16:18:36 -752.701493 2.5466 BFGS: 11 16:18:37 -753.342897 2.5038 BFGS: 12 16:18:37 -753.943141 2.4581 BFGS: 13 16:18:38 -754.505267 2.4100 BFGS: 14 16:18:39 -755.032025 2.3596 BFGS: 15 16:18:40 -755.526026 2.3074 BFGS: 16 16:18:40 -755.989846 2.2536 BFGS: 17 16:18:41 -756.426074 2.1988 BFGS: 18 16:18:41 -756.837313 2.1432 BFGS: 19 16:18:42 -757.226153 2.0873 BFGS: 20 16:18:42 -757.595110 2.0314 BFGS: 21 16:18:43 -757.946573 1.9757 BFGS: 22 16:18:43 -758.282740 1.9205 BFGS: 23 16:18:44 -758.605586 1.8660 BFGS: 24 16:18:44 -758.916837 1.8124 BFGS: 25 16:18:45 -759.217967 1.7598 BFGS: 26 16:18:46 -759.510209 1.7083 BFGS: 27 16:18:47 -759.794574 1.6579 BFGS: 28 16:18:48 -760.071880 1.6087 BFGS: 29 16:18:48 -760.342777 1.5608 BFGS: 30 16:18:49 -760.607780 1.5141 BFGS: 31 16:18:49 -760.867291 1.4687 BFGS: 32 16:18:49 -761.121623 1.4245 BFGS: 33 16:18:50 -761.371021 1.3817 BFGS: 34 16:18:51 -761.615679 1.3401 BFGS: 35 16:18:52 -761.855752 1.3011 BFGS: 36 16:18:52 -762.091365 1.2723 BFGS: 37 16:18:52 -762.322624 1.2443 BFGS: 38 16:18:53 -762.549623 1.2171 BFGS: 39 16:18:53 -762.772444 1.1907 BFGS: 40 16:18:54 -762.991165 1.1650 BFGS: 41 16:18:55 -763.205857 1.1400 BFGS: 42 16:18:56 -763.416592 1.1158 BFGS: 43 16:18:57 -763.623440 1.0921 BFGS: 44 16:18:57 -763.826471 1.0691 BFGS: 45 16:18:58 -764.025754 1.0467 BFGS: 46 16:18:59 -764.221361 1.0249 BFGS: 47 16:18:59 -764.413362 1.0035 BFGS: 48 16:19:00 -764.601831 0.9827 BFGS: 49 16:19:00 -764.786842 0.9623 BFGS: 50 16:19:01 -764.968456 0.9379 BFGS: 51 16:19:02 -765.145284 0.9179 BFGS: 52 16:19:02 -765.318992 0.8984 BFGS: 53 16:19:03 -765.489635 0.8792 BFGS: 54 16:19:04 -765.657275 0.8603 BFGS: 55 16:19:04 -765.821970 0.8418 BFGS: 56 16:19:05 -765.983785 0.8236 BFGS: 57 16:19:06 -766.142734 0.8056 BFGS: 58 16:19:07 -766.298800 0.7880 BFGS: 59 16:19:07 -766.452061 0.7706 BFGS: 60 16:19:08 -766.602599 0.7535 BFGS: 61 16:19:09 -766.750493 0.7365 BFGS: 62 16:19:10 -766.895820 0.7198 BFGS: 63 16:19:11 -767.038657 0.7033 BFGS: 64 16:19:12 -767.179080 0.6870 BFGS: 65 16:19:12 -767.317162 0.6708 BFGS: 66 16:19:13 -767.452974 0.6548 BFGS: 67 16:19:14 -767.586584 0.6390 BFGS: 68 16:19:15 -767.718060 0.6233 BFGS: 69 16:19:16 -767.847466 0.6077 BFGS: 70 16:19:16 -767.974863 0.5922 BFGS: 71 16:19:17 -768.100309 0.5769 BFGS: 72 16:19:17 -768.223859 0.5616 BFGS: 73 16:19:18 -768.345566 0.5465 BFGS: 74 16:19:18 -768.465478 0.5315 BFGS: 75 16:19:19 -768.583637 0.5167 BFGS: 76 16:19:20 -768.700069 0.5019 BFGS: 77 16:19:21 -768.814817 0.4873 BFGS: 78 16:19:22 -768.927917 0.4726 BFGS: 79 16:19:23 -769.039403 0.4581 BFGS: 80 16:19:24 -769.149301 0.4436 BFGS: 81 16:19:25 -769.257636 0.4292 BFGS: 82 16:19:26 -769.364426 0.4148 BFGS: 83 16:19:27 -769.469686 0.4005 BFGS: 84 16:19:28 -769.573424 0.3862 BFGS: 85 16:19:29 -769.675646 0.3719 BFGS: 86 16:19:30 -769.776353 0.3577 BFGS: 87 16:19:30 -769.875540 0.3436 BFGS: 88 16:19:31 -769.973198 0.3294 BFGS: 89 16:19:31 -770.069313 0.3153 BFGS: 90 16:19:32 -770.163867 0.3012 BFGS: 91 16:19:32 -770.256836 0.2871 BFGS: 92 16:19:33 -770.348192 0.2730 BFGS: 93 16:19:34 -770.437900 0.2590 BFGS: 94 16:19:34 -770.525922 0.2450 BFGS: 95 16:19:35 -770.612214 0.2309 BFGS: 96 16:19:36 -770.696581 0.2242 BFGS: 97 16:19:36 -770.778792 0.2238 BFGS: 98 16:19:37 -770.859131 0.2230 BFGS: 99 16:19:38 -770.937522 0.2218 BFGS: 100 16:19:38 -771.013882 0.2201 BFGS: 101 16:19:39 -771.088124 0.2179 BFGS: 102 16:19:40 -771.160154 0.2152 BFGS: 103 16:19:41 -771.229869 0.2118 BFGS: 104 16:19:42 -771.297160 0.2079 BFGS: 105 16:19:43 -771.361906 0.2032 BFGS: 106 16:19:43 -771.423977 0.1979 BFGS: 107 16:19:44 -771.483230 0.1917 BFGS: 108 16:19:45 -771.539509 0.1847 BFGS: 109 16:19:46 -771.592641 0.1767 BFGS: 110 16:19:47 -771.642432 0.1677 BFGS: 111 16:19:48 -771.688668 0.1574 BFGS: 112 16:19:48 -771.731102 0.1456 BFGS: 113 16:19:49 -771.769454 0.1320 BFGS: 114 16:19:50 -771.803400 0.1159 BFGS: 115 16:19:51 -771.832577 0.1175 BFGS: 116 16:19:52 -771.856642 0.1237 BFGS: 117 16:19:52 -771.870719 0.1204 BFGS: 118 16:19:52 -771.885145 0.1051 BFGS: 119 16:19:52 -771.900476 0.0802 BFGS: 120 16:19:53 -771.910597 0.0585 BFGS: 121 16:19:53 -771.917410 0.0412 BFGS: 122 16:19:54 -771.921038 0.0301 BFGS: 123 16:19:55 -771.921762 0.0214 BFGS: 124 16:19:55 -771.922088 0.0198 BFGS: 125 16:19:56 -771.923068 0.0169 BFGS: 126 16:19:57 -771.923669 0.0154 BFGS: 127 16:19:58 -771.924190 0.0186 BFGS: 128 16:19:58 -771.924515 0.0196 BFGS: 129 16:19:59 -771.924843 0.0196 BFGS: 130 16:20:00 -771.925028 0.0189 BFGS: 131 16:20:01 -771.925083 0.0182 BFGS: 132 16:20:01 -771.925101 0.0180 BFGS: 133 16:20:02 -771.925144 0.0181 BFGS: 134 16:20:02 -771.925231 0.0185 BFGS: 135 16:20:03 -771.925343 0.0187 BFGS: 136 16:20:04 -771.925457 0.0187 BFGS: 137 16:20:05 -771.925593 0.0183 BFGS: 138 16:20:06 -771.925753 0.0174 BFGS: 139 16:20:07 -771.925907 0.0160 BFGS: 140 16:20:08 -771.926032 0.0144 BFGS: 141 16:20:08 -771.926166 0.0126 BFGS: 142 16:20:09 -771.926401 0.0106 BFGS: 143 16:20:09 -771.926874 0.0120 BFGS: 144 16:20:09 -771.927571 0.0117 BFGS: 145 16:20:10 -771.928357 0.0094 BFGS: 146 16:20:10 -771.928793 0.0068 BFGS: 147 16:20:10 -771.928999 0.0057 BFGS: 148 16:20:11 -771.929136 0.0057 BFGS: 149 16:20:11 -771.929231 0.0062 BFGS: 150 16:20:11 -771.929245 0.0056 BFGS: 151 16:20:12 -771.929226 0.0043 BFGS: 152 16:20:12 -771.929219 0.0027 BFGS: 153 16:20:13 -771.929226 0.0012 BFGS: 154 16:20:13 -771.929238 0.0007 BFGS: 155 16:20:14 -771.929245 0.0006 BFGS: 156 16:20:14 -771.929248 0.0005 BFGS: 157 16:20:15 -771.929246 0.0004 BFGS: 158 16:20:15 -771.929239 0.0004 BFGS: 159 16:20:15 -771.929233 0.0003 BFGS: 160 16:20:16 -771.929230 0.0002 BFGS: 161 16:20:16 -771.929230 0.0002 BFGS: 162 16:20:17 -771.929231 0.0002 BFGS: 163 16:20:17 -771.929232 0.0001 BFGS: 164 16:20:18 -771.929233 0.0001 BFGS: 165 16:20:18 -771.929233 0.0001 BFGS: 166 16:20:19 -771.929233 0.0000 BFGS: 167 16:20:19 -771.929233 0.0000 BFGS: 168 16:20:20 -771.929233 0.0000 BFGS: 169 16:20:20 -771.929233 0.0000 BFGS: 170 16:20:20 -771.929233 0.0000 BFGS: 171 16:20:21 -771.929233 0.0000 BFGS: 172 16:20:21 -771.929233 0.0000 BFGS: 173 16:20:22 -771.929233 0.0000 BFGS: 174 16:20:22 -771.929233 0.0000 BFGS: 175 16:20:23 -771.929233 0.0000 BFGS: 176 16:20:23 -771.929233 0.0000 BFGS: 177 16:20:23 -771.929233 0.0000 BFGS: 178 16:20:24 -771.929233 0.0000 BFGS: 179 16:20:24 -771.929233 0.0000 BFGS: 180 16:20:25 -771.929233 0.0000 BFGS: 181 16:20:25 -771.929233 0.0000 BFGS: 182 16:20:25 -771.929233 0.0000 BFGS: 183 16:20:26 -771.929233 0.0000 BFGS: 184 16:20:26 -771.929233 0.0000 BFGS: 185 16:20:27 -771.929233 0.0000 BFGS: 186 16:20:27 -771.929233 0.0000 BFGS: 187 16:20:27 -771.929233 0.0000 BFGS: 188 16:20:27 -771.929233 0.0000 BFGS: 189 16:20:27 -771.929233 0.0000 BFGS: 190 16:20:28 -771.929233 0.0000 BFGS: 191 16:20:28 -771.929233 0.0000 BFGS: 192 16:20:28 -771.929233 0.0000 BFGS: 193 16:20:28 -771.929233 0.0000 BFGS: 194 16:20:28 -771.929233 0.0000 BFGS: 195 16:20:29 -771.929233 0.0000 BFGS: 196 16:20:29 -771.929233 0.0000 BFGS: 197 16:20:29 -771.929233 0.0000 BFGS: 198 16:20:29 -771.929233 0.0000 BFGS: 199 16:20:29 -771.929233 0.0000 BFGS: 200 16:20:29 -771.929233 0.0000 BFGS: 201 16:20:30 -771.929233 0.0000 BFGS: 202 16:20:30 -771.929233 0.0000 BFGS: 203 16:20:30 -771.929233 0.0000 BFGS: 204 16:20:30 -771.929233 0.0000 BFGS: 205 16:20:31 -771.929233 0.0000 BFGS: 206 16:20:31 -771.929233 0.0000 BFGS: 207 16:20:31 -771.929233 0.0000 BFGS: 208 16:20:31 -771.929233 0.0000 BFGS: 209 16:20:32 -771.929233 0.0000 BFGS: 210 16:20:32 -771.929233 0.0000 BFGS: 211 16:20:32 -771.929233 0.0000 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] [1.00000000e+00 1.00000000e+00 7.80222088e-01] [6.66666667e-01 3.33333333e-01 5.31112451e-02] [6.66666667e-01 3.33333333e-01 1.13555422e-01] [3.33333333e-01 6.66666667e-01 3.86444578e-01] [3.33333333e-01 6.66666667e-01 4.46888755e-01] [0.00000000e+00 0.00000000e+00 2.80222088e-01] [0.00000000e+00 0.00000000e+00 2.19777912e-01] [6.66666667e-01 3.33333333e-01 6.13555422e-01] [6.66666667e-01 3.33333333e-01 5.53111245e-01] [3.33333333e-01 6.66666667e-01 9.46888755e-01] [3.33333333e-01 6.66666667e-01 8.86444578e-01] [4.13936662e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 4.13936662e-01 2.50000000e-01] [5.86063338e-01 5.86063338e-01 2.50000000e-01] [8.06033283e-02 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.47269995e-01 5.83333333e-01] [2.52730005e-01 9.19396672e-01 5.83333333e-01] [7.47269995e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.06033283e-02 9.16666667e-01] [9.19396672e-01 2.52730005e-01 9.16666667e-01] [5.86063338e-01 1.00000000e+00 7.50000000e-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