element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 14:40:17 -572.213496 13.711907 BFGS: 1 14:40:17 -563.909533 16.211691 BFGS: 2 14:40:17 -581.208393 16.822532 BFGS: 3 14:40:18 -598.568381 16.712870 BFGS: 4 14:40:18 -613.395037 14.125232 BFGS: 5 14:40:18 -620.190910 6.999609 BFGS: 6 14:40:18 -622.941982 4.022278 BFGS: 7 14:40:18 -624.919467 3.626876 BFGS: 8 14:40:18 -626.868204 3.446570 BFGS: 9 14:40:19 -628.708622 3.165921 BFGS: 10 14:40:19 -630.387174 2.829305 BFGS: 11 14:40:19 -631.869922 2.669495 BFGS: 12 14:40:19 -633.138182 2.701003 BFGS: 13 14:40:20 -634.143496 2.745248 BFGS: 14 14:40:20 -634.964228 2.782743 BFGS: 15 14:40:21 -635.774727 2.791652 BFGS: 16 14:40:21 -636.523453 2.781970 BFGS: 17 14:40:22 -637.222133 2.759801 BFGS: 18 14:40:22 -637.874142 2.732692 BFGS: 19 14:40:23 -638.472232 2.699136 BFGS: 20 14:40:23 -639.029833 2.662642 BFGS: 21 14:40:24 -639.551177 2.625288 BFGS: 22 14:40:25 -640.040279 2.588111 BFGS: 23 14:40:25 -640.500831 2.551883 BFGS: 24 14:40:26 -640.935972 2.517001 BFGS: 25 14:40:26 -641.348345 2.483706 BFGS: 26 14:40:27 -641.740155 2.452080 BFGS: 27 14:40:27 -642.113267 2.422115 BFGS: 28 14:40:28 -642.469298 2.393716 BFGS: 29 14:40:28 -642.809691 2.366733 BFGS: 30 14:40:29 -643.135768 2.340973 BFGS: 31 14:40:29 -643.448761 2.316220 BFGS: 32 14:40:30 -643.749831 2.292254 BFGS: 33 14:40:31 -644.040062 2.268868 BFGS: 34 14:40:31 -644.320461 2.245881 BFGS: 35 14:40:31 -644.591474 2.225283 BFGS: 36 14:40:32 -644.853967 2.203106 BFGS: 37 14:40:33 -645.109345 2.180349 BFGS: 38 14:40:34 -645.358213 2.157862 BFGS: 39 14:40:34 -645.600909 2.135340 BFGS: 40 14:40:35 -645.837814 2.113084 BFGS: 41 14:40:35 -646.069181 2.091085 BFGS: 42 14:40:36 -646.295232 2.069509 BFGS: 43 14:40:37 -646.516129 2.048419 BFGS: 44 14:40:37 -646.732023 2.027904 BFGS: 45 14:40:38 -646.943059 2.007982 BFGS: 46 14:40:38 -647.149409 1.988636 BFGS: 47 14:40:38 -647.351283 1.969787 BFGS: 48 14:40:39 -647.548929 1.951316 BFGS: 49 14:40:39 -647.742627 1.933076 BFGS: 50 14:40:40 -647.932676 1.914914 BFGS: 51 14:40:40 -648.119375 1.896692 BFGS: 52 14:40:41 -648.303009 1.878299 BFGS: 53 14:40:42 -648.483834 1.859653 BFGS: 54 14:40:43 -648.662075 1.840708 BFGS: 55 14:40:43 -648.837922 1.821443 BFGS: 56 14:40:44 -649.011531 1.801862 BFGS: 57 14:40:45 -649.183028 1.781985 BFGS: 58 14:40:46 -649.352510 1.761844 BFGS: 59 14:40:46 -649.520051 1.741481 BFGS: 60 14:40:47 -649.685704 1.720942 BFGS: 61 14:40:48 -649.849508 1.700280 BFGS: 62 14:40:48 -650.011486 1.679549 BFGS: 63 14:40:49 -650.171651 1.658810 BFGS: 64 14:40:51 -650.330010 1.638127 BFGS: 65 14:40:52 -650.486561 1.617568 BFGS: 66 14:40:53 -650.641299 1.597207 BFGS: 67 14:40:54 -650.794217 1.577124 BFGS: 68 14:40:55 -650.945310 1.557405 BFGS: 69 14:40:55 -651.094572 1.538143 BFGS: 70 14:40:56 -651.242002 1.519431 BFGS: 71 14:40:57 -651.387607 1.501370 BFGS: 72 14:40:58 -651.531403 1.484059 BFGS: 73 14:40:58 -651.673418 1.467593 BFGS: 74 14:40:59 -651.813695 1.452063 BFGS: 75 14:40:59 -651.952290 1.437550 BFGS: 76 14:41:00 -652.089281 1.424123 BFGS: 77 14:41:00 -652.224760 1.411836 BFGS: 78 14:41:00 -652.358835 1.400726 BFGS: 79 14:41:00 -652.491629 1.390815 BFGS: 80 14:41:01 -652.623277 1.382110 BFGS: 81 14:41:02 -652.753922 1.374602 BFGS: 82 14:41:03 -652.883709 1.368270 BFGS: 83 14:41:03 -653.012787 1.363085 BFGS: 84 14:41:04 -653.141305 1.359005 BFGS: 85 14:41:04 -653.269406 1.355979 BFGS: 86 14:41:04 -653.397231 1.353945 BFGS: 87 14:41:05 -653.524916 1.352814 BFGS: 88 14:41:05 -653.652603 1.352223 BFGS: 89 14:41:06 -653.780515 1.352793 BFGS: 90 14:41:06 -653.908804 1.354312 BFGS: 91 14:41:07 -654.037621 1.356667 BFGS: 92 14:41:08 -654.167101 1.359721 BFGS: 93 14:41:09 -654.297361 1.363320 BFGS: 94 14:41:10 -654.428497 1.367285 BFGS: 95 14:41:10 -654.560580 1.371410 BFGS: 96 14:41:11 -654.693653 1.375443 BFGS: 97 14:41:12 -654.827723 1.379084 BFGS: 98 14:41:13 -654.962763 1.382020 BFGS: 99 14:41:14 -655.098702 1.383875 BFGS: 100 14:41:15 -655.235422 1.384220 BFGS: 101 14:41:15 -655.372753 1.382576 BFGS: 102 14:41:16 -655.510464 1.378428 BFGS: 103 14:41:17 -655.648257 1.371281 BFGS: 104 14:41:18 -655.785798 1.359575 BFGS: 105 14:41:19 -655.922914 1.343754 BFGS: 106 14:41:19 -656.059287 1.323511 BFGS: 107 14:41:20 -656.194546 1.298561 BFGS: 108 14:41:21 -656.328288 1.268761 BFGS: 109 14:41:22 -656.460097 1.234153 BFGS: 110 14:41:23 -656.589557 1.195002 BFGS: 111 14:41:24 -656.716273 1.151789 BFGS: 112 14:41:24 -656.839878 1.105195 BFGS: 113 14:41:25 -656.960043 1.056049 BFGS: 114 14:41:25 -657.076474 1.005260 BFGS: 115 14:41:27 -657.188920 0.953742 BFGS: 116 14:41:27 -657.297165 0.902346 BFGS: 117 14:41:28 -657.401040 0.851808 BFGS: 118 14:41:29 -657.500425 0.802707 BFGS: 119 14:41:30 -657.595254 0.755456 BFGS: 120 14:41:31 -657.685523 0.710298 BFGS: 121 14:41:31 -657.771285 0.667326 BFGS: 122 14:41:32 -657.852641 0.626501 BFGS: 123 14:41:33 -657.929734 0.587686 BFGS: 124 14:41:34 -658.002740 0.566541 BFGS: 125 14:41:34 -658.071858 0.560921 BFGS: 126 14:41:35 -658.137306 0.551743 BFGS: 127 14:41:35 -658.199319 0.539184 BFGS: 128 14:41:35 -658.258143 0.523407 BFGS: 129 14:41:35 -658.314030 0.504561 BFGS: 130 14:41:36 -658.367240 0.482786 BFGS: 131 14:41:36 -658.418027 0.458214 BFGS: 132 14:41:37 -658.466639 0.430989 BFGS: 133 14:41:37 -658.513308 0.401283 BFGS: 134 14:41:38 -658.558242 0.369339 BFGS: 135 14:41:38 -658.601616 0.342944 BFGS: 136 14:41:39 -658.643565 0.342908 BFGS: 137 14:41:40 -658.684168 0.339409 BFGS: 138 14:41:41 -658.723445 0.331958 BFGS: 139 14:41:41 -658.761338 0.319920 BFGS: 140 14:41:42 -658.797704 0.302437 BFGS: 141 14:41:43 -658.832302 0.278262 BFGS: 142 14:41:43 -658.864776 0.250251 BFGS: 143 14:41:44 -658.894629 0.316351 BFGS: 144 14:41:44 -658.920970 0.415538 BFGS: 145 14:41:45 -658.936521 0.460229 BFGS: 146 14:41:46 -658.955716 0.451422 BFGS: 147 14:41:46 -658.969026 0.398115 BFGS: 148 14:41:47 -658.978543 0.328243 BFGS: 149 14:41:48 -658.986135 0.240432 BFGS: 150 14:41:49 -658.992605 0.170812 BFGS: 151 14:41:49 -659.004997 0.164980 BFGS: 152 14:41:50 -659.139241 0.183652 BFGS: 153 14:41:50 -659.150115 0.211727 BFGS: 154 14:41:51 -659.157908 0.228181 BFGS: 155 14:41:51 -659.161826 0.240731 BFGS: 156 14:41:51 -659.166110 0.235254 BFGS: 157 14:41:52 -659.173221 0.219200 BFGS: 158 14:41:53 -659.177273 0.209315 BFGS: 159 14:41:53 -659.183156 0.195206 BFGS: 160 14:41:54 -659.188611 0.201850 BFGS: 161 14:41:54 -659.194511 0.208105 BFGS: 162 14:41:55 -659.201274 0.190995 BFGS: 163 14:41:56 -659.208829 0.186461 BFGS: 164 14:41:56 -659.216590 0.189294 BFGS: 165 14:41:57 -659.224369 0.190515 BFGS: 166 14:41:57 -659.232065 0.190238 BFGS: 167 14:41:58 -659.239690 0.188582 BFGS: 168 14:41:59 -659.247217 0.185815 BFGS: 169 14:41:59 -659.254637 0.182076 BFGS: 170 14:42:00 -659.261922 0.177544 BFGS: 171 14:42:00 -659.269058 0.172316 BFGS: 172 14:42:00 -659.276023 0.168819 BFGS: 173 14:42:00 -659.282808 0.167915 BFGS: 174 14:42:00 -659.289401 0.177692 BFGS: 175 14:42:01 -659.295796 0.187988 BFGS: 176 14:42:01 -659.301988 0.197242 BFGS: 177 14:42:02 -659.307978 0.205441 BFGS: 178 14:42:02 -659.313760 0.212539 BFGS: 179 14:42:02 -659.319339 0.218540 BFGS: 180 14:42:03 -659.324711 0.223407 BFGS: 181 14:42:03 -659.329880 0.227150 BFGS: 182 14:42:04 -659.334845 0.229728 BFGS: 183 14:42:04 -659.339609 0.231154 BFGS: 184 14:42:04 -659.344169 0.231375 BFGS: 185 14:42:05 -659.348531 0.230402 BFGS: 186 14:42:05 -659.352690 0.228163 BFGS: 187 14:42:06 -659.356652 0.224666 BFGS: 188 14:42:06 -659.360409 0.219804 BFGS: 189 14:42:07 -659.363968 0.213582 BFGS: 190 14:42:07 -659.367319 0.205828 BFGS: 191 14:42:07 -659.370466 0.196540 BFGS: 192 14:42:08 -659.373394 0.185428 BFGS: 193 14:42:08 -659.376110 0.172462 BFGS: 194 14:42:08 -659.378584 0.157093 BFGS: 195 14:42:09 -659.380828 0.139177 BFGS: 196 14:42:09 -659.382776 0.117414 BFGS: 197 14:42:09 -659.384451 0.090857 BFGS: 198 14:42:10 -659.385623 0.053868 BFGS: 199 14:42:10 -659.386200 0.044525 BFGS: 200 14:42:11 -659.386333 0.029932 BFGS: 201 14:42:11 -659.386664 0.020242 BFGS: 202 14:42:12 -659.386429 0.011221 BFGS: 203 14:42:12 -659.386612 0.004356 BFGS: 204 14:42:13 -659.386628 0.003351 BFGS: 205 14:42:13 -659.386591 0.001580 BFGS: 206 14:42:13 -659.386528 0.001371 BFGS: 207 14:42:14 -659.386495 0.000583 BFGS: 208 14:42:15 -659.386492 0.000283 BFGS: 209 14:42:15 -659.386495 0.000163 BFGS: 210 14:42:15 -659.386500 0.000086 BFGS: 211 14:42:16 -659.386504 0.000039 BFGS: 212 14:42:16 -659.386505 0.000022 BFGS: 213 14:42:17 -659.386505 0.000017 BFGS: 214 14:42:17 -659.386505 0.000010 BFGS: 215 14:42:17 -659.386505 0.000002 BFGS: 216 14:42:18 -659.386505 0.000000 BFGS: 217 14:42:18 -659.386505 0.000000 BFGS: 218 14:42:19 -659.386505 0.000000 BFGS: 219 14:42:19 -659.386505 0.000000 Minimization converged after 219 steps. Maximum force component: 5.563231572762533e-09 eV/Angstrom Maximum stress component: 1.17240049586357e-10 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[4.39018803e-01 0.00000000e+00 2.37601410e-32] [1.00000000e+00 4.39018803e-01 4.10986222e-32] [5.60981197e-01 5.60981197e-01 1.22451632e-16] [1.05685470e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.72352136e-01 3.33333333e-01] [2.27647864e-01 8.94314530e-01 3.33333333e-01] [7.72352136e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.05685470e-01 6.66666667e-01] [8.94314530e-01 2.27647864e-01 6.66666667e-01] [5.60981197e-01 0.00000000e+00 0.00000000e+00] [2.71959713e-16 5.60981197e-01 1.22451632e-16] [4.39018803e-01 4.39018803e-01 1.16446096e-31] [2.27647864e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.94314530e-01 3.33333333e-01] [1.05685470e-01 7.72352136e-01 3.33333333e-01] [8.94314530e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.27647864e-01 6.66666667e-01] [7.72352136e-01 1.05685470e-01 6.66666667e-01] [2.69643824e-01 0.00000000e+00 5.41559970e-32] [1.00000000e+00 2.69643824e-01 9.24719000e-32] [7.30356176e-01 7.30356176e-01 1.22451632e-16] [9.36310491e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.02977157e-01 3.33333333e-01] [3.97022843e-01 6.36895092e-02 3.33333333e-01] [6.02977157e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.36310491e-01 6.66666667e-01] [6.36895092e-02 3.97022843e-01 6.66666667e-01] [7.30356176e-01 0.00000000e+00 3.18942433e-32] [0.00000000e+00 7.30356176e-01 1.22451632e-16] [2.69643824e-01 2.69643824e-01 8.90470148e-32] [3.97022843e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.36895092e-02 3.33333333e-01] [9.36310491e-01 6.02977157e-01 3.33333333e-01] [6.36895092e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.97022843e-01 6.66666667e-01] [6.02977157e-01 9.36310491e-01 6.66666667e-01] [2.51827268e-01 1.00000000e+00 5.00000000e-01] [2.71959713e-16 2.51827268e-01 5.00000000e-01] [7.48172732e-01 7.48172732e-01 5.00000000e-01] [9.18493934e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.85160601e-01 8.33333333e-01] [4.14839399e-01 8.15060657e-02 8.33333333e-01] [5.85160601e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.18493934e-01 1.66666667e-01] [8.15060657e-02 4.14839399e-01 1.66666667e-01] [7.48172732e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.48172732e-01 5.00000000e-01] [2.51827268e-01 2.51827268e-01 5.00000000e-01] [4.14839399e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.15060657e-02 8.33333333e-01] [9.18493934e-01 5.85160601e-01 8.33333333e-01] [8.15060657e-02 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.14839399e-01 1.66666667e-01] [5.85160601e-01 9.18493934e-01 1.66666667e-01] [5.02833228e-01 4.97166772e-01 6.90690024e-01] [5.02833228e-01 5.66645639e-03 6.90690024e-01] [9.94333544e-01 4.97166772e-01 6.90690024e-01] [4.97166772e-01 5.02833228e-01 3.09309976e-01] [5.66645639e-03 5.02833228e-01 3.09309976e-01] [4.97166772e-01 9.94333544e-01 3.09309976e-01] [1.69499895e-01 8.30500105e-01 2.40233568e-02] [1.69499895e-01 3.38999790e-01 2.40233568e-02] [6.61000210e-01 8.30500105e-01 2.40233568e-02] [1.63833438e-01 8.36166562e-01 6.42643310e-01] [6.72333123e-01 8.36166562e-01 6.42643310e-01] [1.63833438e-01 3.27666877e-01 6.42643310e-01] [8.36166562e-01 1.63833438e-01 3.57356690e-01] [8.36166562e-01 6.72333123e-01 3.57356690e-01] [3.27666877e-01 1.63833438e-01 3.57356690e-01] [8.30500105e-01 1.69499895e-01 9.75976643e-01] [3.38999790e-01 1.69499895e-01 9.75976643e-01] [8.30500105e-01 6.61000210e-01 9.75976643e-01] [6.65045253e-01 7.52304201e-01 5.54730576e-01] [2.47695799e-01 9.12741052e-01 5.54730576e-01] [8.72589484e-02 3.34954747e-01 5.54730576e-01] [7.52304201e-01 6.65045253e-01 4.45269424e-01] [9.12741052e-01 2.47695799e-01 4.45269424e-01] [3.34954747e-01 8.72589484e-02 4.45269424e-01] [3.31711919e-01 8.56375344e-02 8.88063909e-01] [9.14362466e-01 2.46074385e-01 8.88063909e-01] [7.53925615e-01 6.68288081e-01 8.88063909e-01] [4.18970868e-01 9.98378586e-01 7.78602758e-01] [5.79407718e-01 5.81029132e-01 7.78602758e-01] [1.62141402e-03 4.20592282e-01 7.78602758e-01] [9.98378586e-01 4.18970868e-01 2.21397242e-01] [5.81029132e-01 5.79407718e-01 2.21397242e-01] [4.20592282e-01 1.62141402e-03 2.21397242e-01] [8.56375344e-02 3.31711919e-01 1.11936091e-01] [2.46074385e-01 9.14362466e-01 1.11936091e-01] [6.68288081e-01 7.53925615e-01 1.11936091e-01] [3.34954747e-01 2.47695799e-01 4.45269424e-01] [7.52304201e-01 8.72589484e-02 4.45269424e-01] [9.12741052e-01 6.65045253e-01 4.45269424e-01] [2.47695799e-01 3.34954747e-01 5.54730576e-01] [8.72589484e-02 7.52304201e-01 5.54730576e-01] [6.65045253e-01 9.12741052e-01 5.54730576e-01] [1.62141402e-03 5.81029132e-01 7.78602758e-01] [4.18970868e-01 4.20592282e-01 7.78602758e-01] [5.79407718e-01 9.98378586e-01 7.78602758e-01] [9.14362466e-01 6.68288081e-01 8.88063909e-01] [7.53925615e-01 8.56375344e-02 8.88063909e-01] [3.31711919e-01 2.46074385e-01 8.88063909e-01] [6.68288081e-01 9.14362466e-01 1.11936091e-01] [8.56375344e-02 7.53925615e-01 1.11936091e-01] [2.46074385e-01 3.31711919e-01 1.11936091e-01] [5.81029132e-01 1.62141402e-03 2.21397242e-01] [4.20592282e-01 4.18970868e-01 2.21397242e-01] [9.98378586e-01 5.79407718e-01 2.21397242e-01]] cellpar = Cell([[19.595073356390273, -1.1727557020431272e-16, -5.697439804984746e-18], [-9.797536678195135, 16.96983131565358, -6.00045310929473e-16], [-1.8280045036720743e-18, 3.949481899109015e-15, 7.1978772871489625]]) forces = [[-1.51281605e-09 9.07793004e-27 4.51220812e-28] [ 7.56408027e-10 -1.31013713e-09 4.63245755e-26] [ 7.56408027e-10 1.31013713e-09 -4.67644400e-26] [-1.51281605e-09 9.00653357e-27 4.28508316e-28] [ 7.56408027e-10 -1.31013713e-09 4.63031248e-26] [ 7.56408027e-10 1.31013713e-09 -4.67253241e-26] [-1.51281605e-09 9.07793004e-27 4.49959007e-28] [ 7.56408027e-10 -1.31013713e-09 4.63233137e-26] [ 7.56408027e-10 1.31013713e-09 -4.67657018e-26] [ 1.51281605e-09 -9.12552768e-27 -4.47435396e-28] [-7.56408027e-10 1.31013713e-09 -4.63119574e-26] [-7.56408027e-10 -1.31013713e-09 4.67575001e-26] [ 1.51281605e-09 -9.12552768e-27 -4.14628458e-28] [-7.56408027e-10 1.31013713e-09 -4.63106956e-26] [-7.56408027e-10 -1.31013713e-09 4.67657018e-26] [ 1.51281605e-09 -9.07793004e-27 -4.49959007e-28] [-7.56408027e-10 1.31013713e-09 -4.63113265e-26] [-7.56408027e-10 -1.31013713e-09 4.67581310e-26] [ 7.65198314e-10 -4.77006562e-27 -2.32582578e-28] [-3.82599157e-10 6.62681179e-10 -2.34371443e-26] [-3.82599157e-10 -6.62681179e-10 2.36545852e-26] [ 7.65198314e-10 -4.48447977e-27 -2.38260702e-28] [-3.82599157e-10 6.62681179e-10 -2.33891957e-26] [-3.82599157e-10 -6.62681179e-10 2.36747741e-26] [ 7.65198314e-10 -4.77006562e-27 -2.27535357e-28] [-3.82599157e-10 6.62681179e-10 -2.34270498e-26] [-3.82599157e-10 -6.62681179e-10 2.36545852e-26] [-7.65198314e-10 4.57967505e-27 2.27535357e-28] [ 3.82599157e-10 -6.62681179e-10 2.34220026e-26] [ 3.82599157e-10 6.62681179e-10 -2.36533234e-26] [-7.65198314e-10 4.53207741e-27 2.20674290e-28] [ 3.82599157e-10 -6.62681179e-10 2.34163245e-26] [ 3.82599157e-10 6.62681179e-10 -2.36747741e-26] [-7.65198314e-10 4.57967505e-27 2.30058967e-28] [ 3.82599157e-10 -6.62681179e-10 2.34175863e-26] [ 3.82599157e-10 6.62681179e-10 -2.36545852e-26] [-4.56828192e-10 2.68649708e-27 1.27779591e-28] [ 2.28414096e-10 -3.95624819e-10 1.39939146e-26] [ 2.28414096e-10 3.95624819e-10 -1.41332919e-26] [-4.56828192e-10 2.82929001e-27 1.32826812e-28] [ 2.28414096e-10 -3.95624819e-10 1.40026733e-26] [ 2.28414096e-10 3.95624819e-10 -1.41269829e-26] [-4.56828192e-10 2.73409473e-27 1.28410493e-28] [ 2.28414096e-10 -3.95624819e-10 1.39928943e-26] [ 2.28414096e-10 3.95624819e-10 -1.41332919e-26] [ 4.56828192e-10 -2.82929001e-27 -1.35350423e-28] [-2.28414096e-10 3.95624819e-10 -1.39992033e-26] [-2.28414096e-10 -3.95624819e-10 1.41143649e-26] [ 4.56828192e-10 -2.73409473e-27 -1.29041396e-28] [-2.28414096e-10 3.95624819e-10 -1.39862698e-26] [-2.28414096e-10 -3.95624819e-10 1.41269829e-26] [ 4.56828192e-10 -2.92448529e-27 -1.35981325e-28] [-2.28414096e-10 3.95624819e-10 -1.39998342e-26] [-2.28414096e-10 -3.95624819e-10 1.41332919e-26] [ 1.00567854e-09 -5.80628778e-10 -2.24598061e-09] [ 1.29981729e-25 1.16125756e-09 -2.24598061e-09] [-1.00567854e-09 -5.80628778e-10 -2.24598061e-09] [-1.00567854e-09 5.80628778e-10 2.24598061e-09] [ 1.00567854e-09 5.80628778e-10 2.24598061e-09] [-3.35153564e-27 -1.16125756e-09 2.24598061e-09] [ 1.00567854e-09 -5.80628778e-10 -2.24598061e-09] [-1.46511275e-25 1.16125756e-09 -2.24598061e-09] [-1.00567854e-09 -5.80628778e-10 -2.24598061e-09] [-1.00567854e-09 5.80628778e-10 2.24598061e-09] [ 1.00567854e-09 5.80628778e-10 2.24598061e-09] [-1.29981729e-25 -1.16125756e-09 2.24598061e-09] [ 1.00567854e-09 -5.80628778e-10 -2.24598061e-09] [ 2.33379306e-25 1.16125756e-09 -2.24598061e-09] [-1.00567854e-09 -5.80628778e-10 -2.24598061e-09] [-1.00567854e-09 5.80628778e-10 2.24598061e-09] [ 1.00567854e-09 5.80628778e-10 2.24598061e-09] [-3.35153564e-27 -1.16125756e-09 2.24598061e-09] [ 1.01259066e-09 -5.56323157e-09 -1.82160095e-09] [ 4.31160454e-09 3.65854502e-09 -1.82160095e-09] [-5.32419520e-09 1.90468655e-09 -1.82160095e-09] [-5.32419520e-09 -1.90468655e-09 1.82160095e-09] [ 1.01259066e-09 5.56323157e-09 1.82160095e-09] [ 4.31160454e-09 -3.65854502e-09 1.82160095e-09] [ 1.01259066e-09 -5.56323157e-09 -1.82160095e-09] [ 4.31160454e-09 3.65854502e-09 -1.82160095e-09] [-5.32419520e-09 1.90468655e-09 -1.82160095e-09] [-5.32419520e-09 -1.90468655e-09 1.82160095e-09] [ 1.01259066e-09 5.56323157e-09 1.82160095e-09] [ 4.31160454e-09 -3.65854502e-09 1.82160095e-09] [ 1.01259066e-09 -5.56323157e-09 -1.82160095e-09] [ 4.31160454e-09 3.65854502e-09 -1.82160095e-09] [-5.32419520e-09 1.90468655e-09 -1.82160095e-09] [-5.32419520e-09 -1.90468655e-09 1.82160095e-09] [ 1.01259066e-09 5.56323157e-09 1.82160095e-09] [ 4.31160454e-09 -3.65854502e-09 1.82160095e-09] [-1.01259066e-09 5.56323157e-09 1.82160095e-09] [-4.31160454e-09 -3.65854502e-09 1.82160095e-09] [ 5.32419520e-09 -1.90468655e-09 1.82160095e-09] [ 5.32419520e-09 1.90468655e-09 -1.82160095e-09] [-1.01259066e-09 -5.56323157e-09 -1.82160095e-09] [-4.31160454e-09 3.65854502e-09 -1.82160095e-09] [-1.01259066e-09 5.56323157e-09 1.82160095e-09] [-4.31160454e-09 -3.65854502e-09 1.82160095e-09] [ 5.32419520e-09 -1.90468655e-09 1.82160095e-09] [ 5.32419520e-09 1.90468655e-09 -1.82160095e-09] [-1.01259066e-09 -5.56323157e-09 -1.82160095e-09] [-4.31160454e-09 3.65854502e-09 -1.82160095e-09] [-1.01259066e-09 5.56323157e-09 1.82160095e-09] [-4.31160454e-09 -3.65854502e-09 1.82160095e-09] [ 5.32419520e-09 -1.90468655e-09 1.82160095e-09] [ 5.32419520e-09 1.90468655e-09 -1.82160095e-09] [-1.01259066e-09 -5.56323157e-09 -1.82160095e-09] [-4.31160454e-09 3.65854502e-09 -1.82160095e-09]] stress = [-1.17240050e-10 -1.17240050e-10 -4.82593974e-12 6.36048766e-26 -2.22855271e-28 -2.79548269e-26] energy per atom = -6.009417495786995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0