element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A12B2C9D_mP48_4_12a_2a_9a_a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4731', '0.51968518', '0.5551246', '101.8916', '0.99339737', '0.33927096', '0.82292948', '0.79333704', '0.077401739', '0.19132194', '0.73056725', '0.077539031', '0.39860341', '0.64127654', '0.19513078', '0.68471424', '0.50368894', '0.25964119', '0.65072419', '0.62642868', '0.51774989', '0.53825627', '0.68561312', '0.76208189', '0.53006643', '0.62761533', '0.95199332', '0.070158043', '0.6316394', '0.88405612', '0.83812901', '0.84527186', '0.47453561', '0.94307208', '0.84021232', '0.71691896', '0.044847582', '0.0065361765', '0.72250266', '0.79407596', '0.6154886', '0.46900179', '0.069558155', '0.86430252', '0.49757302', '0.43136228', '0.7364068', '0.99087355', '0.66252039', '0.8967514', '0.98077705', '0.052186413', '0.95438295', '0.8202791', '0.68896497', '0.91676356', '0.27158828', '0.73609353', '0.72489948', '0.13798367', '0.25013358', '0.58474125', '0.32194573', '0.69842541', '0.65328364', '0.6282652', '0.43895216', '0.58468605', '0.85776716', '0.94997128', '0.81570776', '0.55637898', '0.054999692', '0.87339608', '0.014344299', '0.79211511'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.17707052 0.33927096 0.99339737] [0.80867806 0.07740174 0.79333704] [0.60139659 0.07753903 0.73056725] [0.31528576 0.19513078 0.64127654] [0.34927581 0.25964119 0.50368894] [0.46174373 0.51774989 0.62642868] [0.46993357 0.76208189 0.68561312] [0.92984196 0.95199332 0.62761533] [0.16187099 0.88405612 0.6316394 ] [0.05692792 0.47453561 0.84527186] [0.95515242 0.71691896 0.84021232] [0.20592404 0.72250266 0.00653618] [0.93044185 0.46900179 0.6154886 ] [0.56863772 0.49757302 0.86430252] [0.33747961 0.99087355 0.7364068 ] [0.94781359 0.98077705 0.8967514 ] [0.31103503 0.8202791 0.95438295] [0.26390647 0.27158828 0.91676356] [0.74986642 0.13798367 0.72489948] [0.30157459 0.32194573 0.58474125] [0.56104784 0.6282652 0.65328364] [0.05002872 0.85776716 0.58468605] [0.94500031 0.55637898 0.81570776] [0.20788489 0.0143443 0.87339608]] spacegroup = 4 cell = [[6.369, 0, 0], [0, 5.9624, 0], [2.3641553185828, 0, 11.226878160897]] ========================================= Step Time Energy fmax BFGS: 0 15:33:19 -198.068088 3.077197 BFGS: 1 15:33:19 -198.675271 1.017313 BFGS: 2 15:33:19 -199.021477 1.315195 BFGS: 3 15:33:19 -199.263358 1.015369 BFGS: 4 15:33:19 -199.399068 0.650251 BFGS: 5 15:33:19 -199.514876 0.638564 BFGS: 6 15:33:19 -199.668244 0.625652 BFGS: 7 15:33:19 -199.760945 0.495608 BFGS: 8 15:33:19 -199.830831 0.492167 BFGS: 9 15:33:20 -199.878872 0.489090 BFGS: 10 15:33:20 -199.940238 0.449237 BFGS: 11 15:33:21 -199.997008 0.384349 BFGS: 12 15:33:21 -200.037592 0.317143 BFGS: 13 15:33:22 -200.068055 0.360759 BFGS: 14 15:33:22 -200.109452 0.402569 BFGS: 15 15:33:23 -200.136891 0.426808 BFGS: 16 15:33:24 -200.173437 0.245516 BFGS: 17 15:33:24 -200.187366 0.186873 BFGS: 18 15:33:25 -200.199799 0.179667 BFGS: 19 15:33:25 -200.209976 0.219570 BFGS: 20 15:33:26 -200.219123 0.170731 BFGS: 21 15:33:27 -200.227789 0.133522 BFGS: 22 15:33:27 -200.232078 0.142128 BFGS: 23 15:33:28 -200.236952 0.120940 BFGS: 24 15:33:28 -200.241093 0.130214 BFGS: 25 15:33:29 -200.244179 0.103423 BFGS: 26 15:33:29 -200.249238 0.098290 BFGS: 27 15:33:29 -200.252254 0.119512 BFGS: 28 15:33:30 -200.256407 0.091779 BFGS: 29 15:33:30 -200.259535 0.123425 BFGS: 30 15:33:31 -200.262398 0.110970 BFGS: 31 15:33:31 -200.266969 0.096983 BFGS: 32 15:33:32 -200.269540 0.088847 BFGS: 33 15:33:33 -200.272998 0.074602 BFGS: 34 15:33:34 -200.272427 0.094722 BFGS: 35 15:33:34 -200.275127 0.084901 BFGS: 36 15:33:35 -200.276773 0.068828 BFGS: 37 15:33:35 -200.279625 0.090305 BFGS: 38 15:33:36 -200.281303 0.081634 BFGS: 39 15:33:36 -200.283831 0.079208 BFGS: 40 15:33:36 -200.286069 0.074469 BFGS: 41 15:33:37 -200.288856 0.078425 BFGS: 42 15:33:37 -200.292768 0.113760 BFGS: 43 15:33:38 -200.300694 0.207058 BFGS: 44 15:33:38 -200.325631 0.381234 BFGS: 45 15:33:39 -200.367869 0.438614 BFGS: 46 15:33:39 -200.315499 1.797687 BFGS: 47 15:33:40 -200.386176 0.322432 BFGS: 48 15:33:40 -200.393440 0.260317 BFGS: 49 15:33:41 -200.411046 0.214694 BFGS: 50 15:33:41 -200.424608 0.237210 BFGS: 51 15:33:42 -200.434064 0.193241 BFGS: 52 15:33:42 -200.440661 0.145005 BFGS: 53 15:33:43 -200.449652 0.175283 BFGS: 54 15:33:43 -200.456096 0.185322 BFGS: 55 15:33:44 -200.462824 0.165654 BFGS: 56 15:33:44 -200.468297 0.138329 BFGS: 57 15:33:45 -200.471870 0.118149 BFGS: 58 15:33:45 -200.476405 0.094276 BFGS: 59 15:33:46 -200.478541 0.090836 BFGS: 60 15:33:46 -200.480597 0.074001 BFGS: 61 15:33:46 -200.481772 0.053826 BFGS: 62 15:33:47 -200.482701 0.063287 BFGS: 63 15:33:47 -200.483533 0.056153 BFGS: 64 15:33:48 -200.484493 0.059914 BFGS: 65 15:33:48 -200.485515 0.059142 BFGS: 66 15:33:49 -200.486636 0.044123 BFGS: 67 15:33:49 -200.486602 0.144054 BFGS: 68 15:33:50 -200.488154 0.038131 BFGS: 69 15:33:51 -200.488465 0.025668 BFGS: 70 15:33:51 -200.489276 0.029172 BFGS: 71 15:33:52 -200.489669 0.032954 BFGS: 72 15:33:52 -200.490248 0.034327 BFGS: 73 15:33:53 -200.490792 0.037733 BFGS: 74 15:33:53 -200.491705 0.040354 BFGS: 75 15:33:53 -200.492453 0.036361 BFGS: 76 15:33:54 -200.493179 0.037433 BFGS: 77 15:33:54 -200.493748 0.031791 BFGS: 78 15:33:55 -200.494295 0.031038 BFGS: 79 15:33:55 -200.494809 0.036028 BFGS: 80 15:33:56 -200.495293 0.034454 BFGS: 81 15:33:56 -200.495778 0.032951 BFGS: 82 15:33:57 -200.496295 0.034799 BFGS: 83 15:33:57 -200.496810 0.035643 BFGS: 84 15:33:58 -200.497297 0.031407 BFGS: 85 15:33:58 -200.497746 0.030835 BFGS: 86 15:33:58 -200.498227 0.031906 BFGS: 87 15:33:59 -200.498760 0.030311 BFGS: 88 15:33:59 -200.499243 0.027134 BFGS: 89 15:33:59 -200.499587 0.030091 BFGS: 90 15:34:00 -200.499849 0.026768 BFGS: 91 15:34:00 -200.500141 0.027075 BFGS: 92 15:34:01 -200.500528 0.035309 BFGS: 93 15:34:01 -200.500997 0.038301 BFGS: 94 15:34:01 -200.501483 0.032297 BFGS: 95 15:34:02 -200.501953 0.027654 BFGS: 96 15:34:02 -200.502412 0.026744 BFGS: 97 15:34:02 -200.502849 0.033356 BFGS: 98 15:34:02 -200.503238 0.036779 BFGS: 99 15:34:03 -200.503601 0.034904 BFGS: 100 15:34:03 -200.503991 0.031576 BFGS: 101 15:34:03 -200.504438 0.031368 BFGS: 102 15:34:04 -200.504914 0.035440 BFGS: 103 15:34:04 -200.505379 0.038245 BFGS: 104 15:34:04 -200.505832 0.032946 BFGS: 105 15:34:05 -200.506290 0.029451 BFGS: 106 15:34:05 -200.506739 0.029552 BFGS: 107 15:34:05 -200.507147 0.028349 BFGS: 108 15:34:06 -200.507503 0.034158 BFGS: 109 15:34:06 -200.507807 0.029566 BFGS: 110 15:34:06 -200.508046 0.018035 BFGS: 111 15:34:07 -200.508224 0.015548 BFGS: 112 15:34:07 -200.508364 0.016415 BFGS: 113 15:34:07 -200.508499 0.017427 BFGS: 114 15:34:08 -200.508650 0.015854 BFGS: 115 15:34:08 -200.508806 0.016865 BFGS: 116 15:34:09 -200.508939 0.017736 BFGS: 117 15:34:09 -200.509036 0.019105 BFGS: 118 15:34:09 -200.509112 0.016590 BFGS: 119 15:34:10 -200.509187 0.012539 BFGS: 120 15:34:10 -200.509262 0.014065 BFGS: 121 15:34:10 -200.509326 0.011010 BFGS: 122 15:34:11 -200.509374 0.010291 BFGS: 123 15:34:11 -200.509414 0.011558 BFGS: 124 15:34:11 -200.509453 0.012999 BFGS: 125 15:34:12 -200.509489 0.013127 BFGS: 126 15:34:12 -200.509522 0.011581 BFGS: 127 15:34:12 -200.509557 0.013388 BFGS: 128 15:34:13 -200.509602 0.015220 BFGS: 129 15:34:13 -200.509657 0.012538 BFGS: 130 15:34:14 -200.509714 0.011163 BFGS: 131 15:34:14 -200.509767 0.010883 BFGS: 132 15:34:14 -200.509817 0.010533 BFGS: 133 15:34:15 -200.509871 0.010438 BFGS: 134 15:34:15 -200.509931 0.012625 BFGS: 135 15:34:15 -200.509995 0.015266 BFGS: 136 15:34:16 -200.510057 0.013666 BFGS: 137 15:34:16 -200.510115 0.009756 BFGS: 138 15:34:16 -200.510166 0.010453 BFGS: 139 15:34:17 -200.510205 0.008515 BFGS: 140 15:34:17 -200.510234 0.008083 BFGS: 141 15:34:17 -200.510260 0.007745 BFGS: 142 15:34:18 -200.510288 0.010114 BFGS: 143 15:34:18 -200.510318 0.010280 BFGS: 144 15:34:18 -200.510341 0.007909 BFGS: 145 15:34:19 -200.510356 0.006279 BFGS: 146 15:34:19 -200.510368 0.006325 BFGS: 147 15:34:20 -200.510381 0.007755 BFGS: 148 15:34:20 -200.510396 0.007939 BFGS: 149 15:34:20 -200.510410 0.008214 BFGS: 150 15:34:21 -200.510420 0.005632 BFGS: 151 15:34:21 -200.510432 0.007293 BFGS: 152 15:34:21 -200.510451 0.008556 BFGS: 153 15:34:21 -200.510481 0.008483 BFGS: 154 15:34:22 -200.510516 0.009102 BFGS: 155 15:34:22 -200.510544 0.006775 BFGS: 156 15:34:23 -200.510565 0.006099 BFGS: 157 15:34:23 -200.510589 0.008469 BFGS: 158 15:34:24 -200.510620 0.010551 BFGS: 159 15:34:24 -200.510648 0.008074 BFGS: 160 15:34:24 -200.510664 0.006226 BFGS: 161 15:34:25 -200.510675 0.005556 BFGS: 162 15:34:25 -200.510688 0.007780 BFGS: 163 15:34:26 -200.510708 0.009954 BFGS: 164 15:34:26 -200.510730 0.007670 BFGS: 165 15:34:27 -200.510748 0.004817 BFGS: 166 15:34:27 -200.510759 0.004402 BFGS: 167 15:34:27 -200.510771 0.007140 BFGS: 168 15:34:28 -200.510785 0.008069 BFGS: 169 15:34:28 -200.510795 0.005393 BFGS: 170 15:34:29 -200.510799 0.002758 BFGS: 171 15:34:29 -200.510802 0.002799 BFGS: 172 15:34:29 -200.510808 0.004109 BFGS: 173 15:34:30 -200.510819 0.006202 BFGS: 174 15:34:30 -200.510835 0.006478 BFGS: 175 15:34:30 -200.510851 0.004439 BFGS: 176 15:34:31 -200.510862 0.003899 BFGS: 177 15:34:31 -200.510872 0.004224 BFGS: 178 15:34:31 -200.510883 0.004763 BFGS: 179 15:34:32 -200.510895 0.003919 BFGS: 180 15:34:32 -200.510905 0.005587 BFGS: 181 15:34:32 -200.510913 0.006026 BFGS: 182 15:34:33 -200.510923 0.006019 BFGS: 183 15:34:33 -200.510935 0.008238 BFGS: 184 15:34:33 -200.510945 0.007180 BFGS: 185 15:34:34 -200.510948 0.003547 BFGS: 186 15:34:34 -200.510949 0.002083 BFGS: 187 15:34:34 -200.510950 0.002361 BFGS: 188 15:34:35 -200.510954 0.004328 BFGS: 189 15:34:35 -200.510962 0.006327 BFGS: 190 15:34:35 -200.510974 0.006055 BFGS: 191 15:34:36 -200.510984 0.003492 BFGS: 192 15:34:36 -200.510990 0.002587 BFGS: 193 15:34:36 -200.510993 0.003006 BFGS: 194 15:34:37 -200.510998 0.005214 BFGS: 195 15:34:37 -200.511007 0.007478 BFGS: 196 15:34:37 -200.511018 0.008269 BFGS: 197 15:34:38 -200.511025 0.005742 BFGS: 198 15:34:38 -200.511026 0.002044 BFGS: 199 15:34:38 -200.511027 0.002255 BFGS: 200 15:34:39 -200.511028 0.002426 BFGS: 201 15:34:39 -200.511033 0.003788 BFGS: 202 15:34:39 -200.511043 0.005619 BFGS: 203 15:34:39 -200.511060 0.005911 BFGS: 204 15:34:40 -200.511076 0.003570 BFGS: 205 15:34:40 -200.511084 0.002635 BFGS: 206 15:34:40 -200.511088 0.002590 BFGS: 207 15:34:41 -200.511092 0.002388 BFGS: 208 15:34:41 -200.511101 0.003937 BFGS: 209 15:34:41 -200.511115 0.004751 BFGS: 210 15:34:42 -200.511127 0.003584 BFGS: 211 15:34:42 -200.511131 0.001453 BFGS: 212 15:34:43 -200.511132 0.000957 BFGS: 213 15:34:43 -200.511131 0.000850 BFGS: 214 15:34:43 -200.511131 0.000773 BFGS: 215 15:34:43 -200.511131 0.000937 BFGS: 216 15:34:44 -200.511132 0.000722 BFGS: 217 15:34:44 -200.511133 0.000375 BFGS: 218 15:34:44 -200.511133 0.000442 BFGS: 219 15:34:45 -200.511134 0.000482 BFGS: 220 15:34:45 -200.511134 0.000499 BFGS: 221 15:34:45 -200.511135 0.000480 BFGS: 222 15:34:46 -200.511135 0.000484 BFGS: 223 15:34:46 -200.511135 0.000490 BFGS: 224 15:34:46 -200.511135 0.000436 BFGS: 225 15:34:46 -200.511134 0.000439 BFGS: 226 15:34:47 -200.511134 0.000417 BFGS: 227 15:34:47 -200.511134 0.000368 BFGS: 228 15:34:47 -200.511134 0.000393 BFGS: 229 15:34:48 -200.511134 0.000395 BFGS: 230 15:34:48 -200.511135 0.000289 BFGS: 231 15:34:48 -200.511135 0.000293 BFGS: 232 15:34:49 -200.511135 0.000295 BFGS: 233 15:34:49 -200.511136 0.000297 BFGS: 234 15:34:49 -200.511136 0.000298 BFGS: 235 15:34:49 -200.511136 0.000298 BFGS: 236 15:34:50 -200.511135 0.000293 BFGS: 237 15:34:50 -200.511135 0.000283 BFGS: 238 15:34:50 -200.511134 0.000271 BFGS: 239 15:34:51 -200.511134 0.000265 BFGS: 240 15:34:51 -200.511134 0.000260 BFGS: 241 15:34:51 -200.511134 0.000247 BFGS: 242 15:34:51 -200.511133 0.000300 BFGS: 243 15:34:52 -200.511133 0.000320 BFGS: 244 15:34:52 -200.511132 0.000243 BFGS: 245 15:34:52 -200.511132 0.000232 BFGS: 246 15:34:52 -200.511132 0.000231 BFGS: 247 15:34:53 -200.511132 0.000225 BFGS: 248 15:34:53 -200.511132 0.000204 BFGS: 249 15:34:53 -200.511132 0.000241 BFGS: 250 15:34:54 -200.511132 0.000297 BFGS: 251 15:34:54 -200.511132 0.000241 BFGS: 252 15:34:54 -200.511131 0.000164 BFGS: 253 15:34:55 -200.511131 0.000141 BFGS: 254 15:34:55 -200.511131 0.000138 BFGS: 255 15:34:55 -200.511131 0.000138 BFGS: 256 15:34:55 -200.511131 0.000141 BFGS: 257 15:34:56 -200.511130 0.000166 BFGS: 258 15:34:56 -200.511130 0.000163 BFGS: 259 15:34:56 -200.511130 0.000127 BFGS: 260 15:34:57 -200.511130 0.000111 BFGS: 261 15:34:57 -200.511131 0.000106 BFGS: 262 15:34:57 -200.511131 0.000098 BFGS: 263 15:34:58 -200.511131 0.000087 BFGS: 264 15:34:58 -200.511131 0.000105 BFGS: 265 15:34:58 -200.511131 0.000105 BFGS: 266 15:34:59 -200.511131 0.000100 BFGS: 267 15:34:59 -200.511131 0.000093 BFGS: 268 15:34:59 -200.511131 0.000085 BFGS: 269 15:35:00 -200.511131 0.000088 BFGS: 270 15:35:00 -200.511131 0.000093 BFGS: 271 15:35:00 -200.511131 0.000084 BFGS: 272 15:35:00 -200.511132 0.000075 BFGS: 273 15:35:01 -200.511132 0.000072 BFGS: 274 15:35:01 -200.511132 0.000071 BFGS: 275 15:35:01 -200.511132 0.000068 BFGS: 276 15:35:02 -200.511132 0.000060 BFGS: 277 15:35:02 -200.511132 0.000064 BFGS: 278 15:35:02 -200.511132 0.000071 BFGS: 279 15:35:03 -200.511132 0.000060 BFGS: 280 15:35:03 -200.511132 0.000047 BFGS: 281 15:35:03 -200.511132 0.000050 BFGS: 282 15:35:03 -200.511132 0.000059 BFGS: 283 15:35:04 -200.511132 0.000066 BFGS: 284 15:35:04 -200.511133 0.000064 BFGS: 285 15:35:04 -200.511133 0.000070 BFGS: 286 15:35:05 -200.511133 0.000064 BFGS: 287 15:35:05 -200.511133 0.000052 BFGS: 288 15:35:05 -200.511133 0.000048 BFGS: 289 15:35:06 -200.511133 0.000045 BFGS: 290 15:35:06 -200.511133 0.000038 BFGS: 291 15:35:06 -200.511133 0.000030 BFGS: 292 15:35:07 -200.511133 0.000032 BFGS: 293 15:35:07 -200.511133 0.000024 BFGS: 294 15:35:07 -200.511134 0.000015 BFGS: 295 15:35:07 -200.511134 0.000013 BFGS: 296 15:35:08 -200.511134 0.000012 BFGS: 297 15:35:08 -200.511134 0.000010 BFGS: 298 15:35:08 -200.511134 0.000008 BFGS: 299 15:35:09 -200.511134 0.000006 BFGS: 300 15:35:09 -200.511134 0.000003 BFGS: 301 15:35:09 -200.511134 0.000002 BFGS: 302 15:35:09 -200.511134 0.000001 BFGS: 303 15:35:10 -200.511134 0.000001 BFGS: 304 15:35:10 -200.511134 0.000001 BFGS: 305 15:35:10 -200.511134 0.000001 BFGS: 306 15:35:11 -200.511134 0.000001 BFGS: 307 15:35:11 -200.511134 0.000000 BFGS: 308 15:35:11 -200.511134 0.000000 BFGS: 309 15:35:11 -200.511134 0.000000 BFGS: 310 15:35:12 -200.511134 0.000000 BFGS: 311 15:35:12 -200.511134 0.000000 BFGS: 312 15:35:12 -200.511134 0.000000 BFGS: 313 15:35:12 -200.511134 0.000000 BFGS: 314 15:35:13 -200.511134 0.000000 BFGS: 315 15:35:13 -200.511134 0.000000 BFGS: 316 15:35:13 -200.511134 0.000000 BFGS: 317 15:35:14 -200.511134 0.000000 BFGS: 318 15:35:14 -200.511134 0.000000 BFGS: 319 15:35:14 -200.511134 0.000000 BFGS: 320 15:35:14 -200.511134 0.000000 Minimization converged after 320 steps. Maximum force component: 5.155646855918152e-09 eV/Angstrom Maximum stress component: 2.076873143325625e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[1.23544847e-01 3.18626858e-01 9.58651664e-04] [8.76455153e-01 8.18626858e-01 9.99041348e-01] [8.07505866e-01 5.25754154e-02 7.92636271e-01] [1.92494134e-01 5.52575415e-01 2.07363729e-01] [5.81550352e-01 5.12958317e-02 7.30390012e-01] [4.18449648e-01 5.51295832e-01 2.69609988e-01] [3.24365911e-01 1.99082607e-01 6.39786650e-01] [6.75634089e-01 6.99082607e-01 3.60213350e-01] [3.77131716e-01 2.59060998e-01 4.94354936e-01] [6.22868284e-01 7.59060998e-01 5.05645064e-01] [4.46792378e-01 5.35126438e-01 6.14827261e-01] [5.53207622e-01 3.51264383e-02 3.85172739e-01] [4.50458161e-01 7.81765976e-01 6.76892063e-01] [5.49541839e-01 2.81765976e-01 3.23107937e-01] [8.98982391e-01 9.44108510e-01 6.39602299e-01] [1.01017609e-01 4.44108510e-01 3.60397701e-01] [1.58629600e-01 9.11179287e-01 6.47436414e-01] [8.41370400e-01 4.11179287e-01 3.52563586e-01] [1.69731412e-02 4.48362111e-01 8.57307096e-01] [9.83026859e-01 9.48362111e-01 1.42692904e-01] [9.57988208e-01 7.11385736e-01 8.36869385e-01] [4.20117918e-02 2.11385736e-01 1.63130615e-01] [2.26856836e-01 7.14243404e-01 9.68663653e-01] [7.73143164e-01 2.14243404e-01 3.13363467e-02] [9.34727022e-01 4.76336106e-01 6.05317222e-01] [6.52729781e-02 9.76336106e-01 3.94682778e-01] [5.40034368e-01 5.15236168e-01 8.80930389e-01] [4.59965632e-01 1.52361681e-02 1.19069611e-01] [3.22250579e-01 2.45081111e-04 7.29222488e-01] [6.77749421e-01 5.00245081e-01 2.70777512e-01] [9.40429278e-01 9.50036835e-01 8.83508877e-01] [5.95707217e-02 4.50036835e-01 1.16491123e-01] [3.08541444e-01 8.53355164e-01 9.41554504e-01] [6.91458556e-01 3.53355164e-01 5.84454961e-02] [2.06101021e-01 2.74438702e-01 9.11510649e-01] [7.93898979e-01 7.74438702e-01 8.84893512e-02] [7.36252632e-01 1.15430886e-01 7.23263306e-01] [2.63747368e-01 6.15430886e-01 2.76736694e-01] [3.15872529e-01 3.22812273e-01 5.77415627e-01] [6.84127471e-01 8.22812273e-01 4.22584373e-01] [5.48863523e-01 6.53605616e-01 6.37824063e-01] [4.51136477e-01 1.53605616e-01 3.62175937e-01] [4.17048989e-02 8.67663716e-01 5.98236591e-01] [9.58295101e-01 3.67663716e-01 4.01763409e-01] [9.29705216e-01 5.44977738e-01 8.15405361e-01] [7.02947837e-02 4.49777379e-02 1.84594639e-01] [1.93087978e-01 2.46485222e-02 8.64550178e-01] [8.06912022e-01 5.24648522e-01 1.35449822e-01]] cellpar = Cell([[6.197950267258407, -4.97540512816948e-19, -0.018149804443170606], [-4.581976473322339e-19, 6.08547355270141, 1.874626508840703e-18], [2.2679000443997586, 3.339543988996834e-18, 11.262409576317197]]) forces = [[-1.39510443e-09 1.43987688e-09 5.15564686e-09] [ 1.39510443e-09 1.43987688e-09 -5.15564686e-09] [ 1.09006663e-09 -1.45815385e-09 -3.04763767e-10] [-1.09006663e-09 -1.45815385e-09 3.04763767e-10] [-9.40861470e-10 -8.47122977e-10 -2.60591569e-10] [ 9.40861470e-10 -8.47122977e-10 2.60591569e-10] [ 1.13230807e-10 1.87779870e-09 -2.11136925e-09] [-1.13230807e-10 1.87779870e-09 2.11136925e-09] [-3.76790276e-10 3.01459987e-10 1.45466274e-09] [ 3.76790276e-10 3.01459987e-10 -1.45466274e-09] [ 6.80048003e-10 -4.42771023e-10 -6.99957365e-10] [-6.80048003e-10 -4.42771023e-10 6.99957365e-10] [ 1.94002478e-09 -1.71415866e-09 -2.21602792e-09] [-1.94002478e-09 -1.71415866e-09 2.21602792e-09] [-9.38224036e-10 -4.19384165e-11 -1.10451990e-09] [ 9.38224036e-10 -4.19384165e-11 1.10451990e-09] [-6.11185113e-10 2.30530616e-10 -1.70562481e-09] [ 6.11185113e-10 2.30530616e-10 1.70562481e-09] [-8.16782000e-11 -2.42443045e-10 -6.43953139e-10] [ 8.16782000e-11 -2.42443045e-10 6.43953139e-10] [-1.13485374e-09 1.62524590e-09 -4.61947338e-10] [ 1.13485374e-09 1.62524590e-09 4.61947338e-10] [ 1.21994502e-10 2.54952818e-09 2.94638030e-10] [-1.21994502e-10 2.54952818e-09 -2.94638030e-10] [ 1.09391732e-10 3.82686140e-10 -2.36534185e-09] [-1.09391732e-10 3.82686140e-10 2.36534185e-09] [ 1.98650152e-09 1.84883881e-10 -3.28039583e-09] [-1.98650152e-09 1.84883881e-10 3.28039583e-09] [-1.85961971e-09 -2.64233357e-09 5.01937460e-09] [ 1.85961971e-09 -2.64233357e-09 -5.01937460e-09] [ 1.17189248e-09 -1.17068114e-09 8.16274365e-10] [-1.17189248e-09 -1.17068114e-09 -8.16274365e-10] [-2.29312758e-09 -2.13106810e-09 1.30574910e-09] [ 2.29312758e-09 -2.13106810e-09 -1.30574910e-09] [ 1.59748178e-09 9.03020757e-10 -1.02368354e-09] [-1.59748178e-09 9.03020757e-10 1.02368354e-09] [ 3.34315689e-09 2.35225305e-09 3.39604111e-09] [-3.34315689e-09 2.35225305e-09 -3.39604111e-09] [-3.94976718e-10 -3.30872707e-10 -1.04614705e-09] [ 3.94976718e-10 -3.30872707e-10 1.04614705e-09] [-1.94945336e-09 2.28583910e-09 2.14027727e-09] [ 1.94945336e-09 2.28583910e-09 -2.14027727e-09] [ 1.60626140e-09 -1.36941295e-09 6.60518999e-10] [-1.60626140e-09 -1.36941295e-09 -6.60518999e-10] [ 3.10148827e-10 2.75271113e-09 2.56496186e-09] [-3.10148827e-10 2.75271113e-09 -2.56496186e-09] [-2.76902938e-09 -4.49487693e-09 -4.01854229e-09] [ 2.76902938e-09 -4.49487693e-09 4.01854229e-09]] stress = [-2.07687314e-11 1.81399042e-11 1.87131246e-11 3.19902000e-27 5.39376564e-12 2.08008351e-27] energy per atom = -4.133623392474482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0