element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_oP84_33_6a_12a_3a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.5322', '0.4546225', '0.27253777', '0.55779881', '0.94154448', '0.71547666', '0.89024905', '0.92514287', '0.73393199', '0.0038360964', '0.19991421', '0.70781156', '0.33634855', '0.20440315', '0.76282213', '0.67055603', '0.21003991', '0.74314867', '0.2209035', '0.92591145', '0.76349426', '0.38599584', '0.55144423', '0.15767689', '0.17187831', '0.45637921', '0.19647062', '0.07699285', '0.33864624', '0.47147384', '0.079240649', '0.29159226', '0.99905673', '0.049100452', '0.55299299', '0.16427925', '0.39345997', '0.35274244', '0.49435672', '0.50259554', '0.45120814', '0.31294414', '0.42362606', '0.28372279', '0.032955053', '0.33411578', '0.048159256', '0.19299315', '0.22023406', '0.92952261', '0.33824005', '0.22123741', '0.13274123', '0.010836233', '0.24985662', '0.20416559', '0.46558495', '0.74165783', '0.92060323', '0.75905522', '0.07208541', '0.90847481', '0.74106067', '0.40423821', '0.90936278', '0.71093121'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55779881 0.94154448 0.71547666] [0.89024905 0.92514287 0.73393199] [0.0038361 0.19991421 0.70781156] [0.33634855 0.20440315 0.76282213] [0.67055603 0.21003991 0.74314867] [0.2209035 0.92591145 0.76349426] [0.38599584 0.55144423 0.15767689] [0.17187831 0.45637921 0.19647062] [0.07699285 0.33864624 0.47147384] [0.07924065 0.29159226 0.99905673] [0.04910045 0.55299299 0.16427925] [0.39345997 0.35274244 0.49435672] [0.50259554 0.45120814 0.31294414] [0.42362606 0.28372279 0.03295505] [0.33411578 0.04815926 0.19299315] [0.22023406 0.92952261 0.33824005] [0.22123741 0.13274123 0.01083623] [0.24985662 0.20416559 0.46558495] [0.74165783 0.92060323 0.75905522] [0.07208541 0.90847481 0.74106067] [0.40423821 0.90936278 0.71093121]] spacegroup = 33 cell = [[20.5322, 0, 0], [0, 9.3344, 0], [0, 0, 5.5958]] ========================================= Step Time Energy fmax BFGS: 0 13:24:25 -564.866321 1.3576 BFGS: 1 13:24:26 -565.851701 1.0238 BFGS: 2 13:24:26 -566.504108 0.7599 BFGS: 3 13:24:26 -566.774256 0.7896 BFGS: 4 13:24:27 -567.325996 0.5732 BFGS: 5 13:24:27 -567.552048 0.4861 BFGS: 6 13:24:27 -567.728488 0.4718 BFGS: 7 13:24:27 -568.014521 0.5154 BFGS: 8 13:24:27 -568.190063 0.5107 BFGS: 9 13:24:28 -568.311838 0.4709 BFGS: 10 13:24:28 -568.383017 0.4462 BFGS: 11 13:24:29 -568.473181 0.4209 BFGS: 12 13:24:29 -568.552872 0.4224 BFGS: 13 13:24:30 -568.612034 0.4347 BFGS: 14 13:24:30 -568.649521 0.4464 BFGS: 15 13:24:31 -568.691827 0.4514 BFGS: 16 13:24:32 -568.734410 0.4441 BFGS: 17 13:24:32 -568.777434 0.4306 BFGS: 18 13:24:32 -568.819685 0.4137 BFGS: 19 13:24:33 -568.860474 0.3970 BFGS: 20 13:24:33 -568.899880 0.3798 BFGS: 21 13:24:34 -568.938532 0.3654 BFGS: 22 13:24:34 -568.975272 0.3488 BFGS: 23 13:24:35 -569.011519 0.3327 BFGS: 24 13:24:35 -569.078525 0.3174 BFGS: 25 13:24:35 -569.113106 0.3107 BFGS: 26 13:24:36 -569.149049 0.3188 BFGS: 27 13:24:36 -569.184817 0.3243 BFGS: 28 13:24:37 -569.220626 0.3258 BFGS: 29 13:24:37 -569.255606 0.3248 BFGS: 30 13:24:37 -569.288573 0.3214 BFGS: 31 13:24:38 -569.352333 0.3323 BFGS: 32 13:24:38 -569.384667 0.3216 BFGS: 33 13:24:39 -569.416535 0.3050 BFGS: 34 13:24:39 -569.446575 0.2891 BFGS: 35 13:24:39 -569.476152 0.2705 BFGS: 36 13:24:40 -569.504718 0.2518 BFGS: 37 13:24:40 -569.532725 0.2310 BFGS: 38 13:24:40 -569.560656 0.2265 BFGS: 39 13:24:41 -569.588270 0.2340 BFGS: 40 13:24:41 -569.615047 0.2366 BFGS: 41 13:24:42 -569.642948 0.2526 BFGS: 42 13:24:42 -569.670969 0.2673 BFGS: 43 13:24:42 -569.698597 0.2730 BFGS: 44 13:24:43 -569.725439 0.2731 BFGS: 45 13:24:43 -569.752190 0.2647 BFGS: 46 13:24:44 -569.775962 0.2648 BFGS: 47 13:24:44 -569.800247 0.2317 BFGS: 48 13:24:44 -569.820992 0.2302 BFGS: 49 13:24:45 -569.843349 0.2127 BFGS: 50 13:24:45 -569.861335 0.2112 BFGS: 51 13:24:46 -569.880428 0.1882 BFGS: 52 13:24:46 -569.895824 0.1622 BFGS: 53 13:24:47 -569.911961 0.1169 BFGS: 54 13:24:47 -569.924848 0.1164 BFGS: 55 13:24:47 -569.934343 0.1192 BFGS: 56 13:24:48 -569.943729 0.1177 BFGS: 57 13:24:48 -569.950306 0.1111 BFGS: 58 13:24:49 -569.958247 0.1097 BFGS: 59 13:24:49 -569.965444 0.1145 BFGS: 60 13:24:50 -569.971518 0.1091 BFGS: 61 13:24:50 -569.977494 0.1110 BFGS: 62 13:24:51 -569.984216 0.1032 BFGS: 63 13:24:51 -569.989872 0.0961 BFGS: 64 13:24:52 -569.995627 0.1013 BFGS: 65 13:24:52 -570.001121 0.1016 BFGS: 66 13:24:52 -570.007616 0.1042 BFGS: 67 13:24:53 -570.015234 0.1016 BFGS: 68 13:24:53 -570.022644 0.1103 BFGS: 69 13:24:54 -570.030710 0.1254 BFGS: 70 13:24:54 -570.039258 0.1379 BFGS: 71 13:24:55 -570.047389 0.1458 BFGS: 72 13:24:55 -570.028473 0.1451 BFGS: 73 13:24:56 -570.036125 0.1520 BFGS: 74 13:24:56 -570.045315 0.1461 BFGS: 75 13:24:57 -570.054703 0.1437 BFGS: 76 13:24:57 -570.063978 0.1361 BFGS: 77 13:24:57 -570.073740 0.1232 BFGS: 78 13:24:58 -570.083750 0.1087 BFGS: 79 13:24:58 -570.092633 0.1113 BFGS: 80 13:24:59 -570.102159 0.1109 BFGS: 81 13:24:59 -570.109931 0.1026 BFGS: 82 13:25:00 -570.116618 0.0919 BFGS: 83 13:25:00 -570.121591 0.0810 BFGS: 84 13:25:01 -570.125723 0.0741 BFGS: 85 13:25:01 -570.130018 0.0655 BFGS: 86 13:25:02 -570.133557 0.0531 BFGS: 87 13:25:02 -570.137346 0.0630 BFGS: 88 13:25:02 -570.140500 0.0636 BFGS: 89 13:25:03 -570.143090 0.0674 BFGS: 90 13:25:03 -570.146132 0.0704 BFGS: 91 13:25:04 -570.149278 0.0512 BFGS: 92 13:25:04 -570.151812 0.0577 BFGS: 93 13:25:05 -570.154121 0.0503 BFGS: 94 13:25:05 -570.156718 0.0567 BFGS: 95 13:25:05 -570.159611 0.0559 BFGS: 96 13:25:06 -570.162259 0.0531 BFGS: 97 13:25:06 -570.164361 0.0756 BFGS: 98 13:25:07 -570.165943 0.0572 BFGS: 99 13:25:07 -570.168504 0.0388 BFGS: 100 13:25:07 -570.169749 0.0347 BFGS: 101 13:25:08 -570.172260 0.0472 BFGS: 102 13:25:08 -570.174301 0.0542 BFGS: 103 13:25:09 -570.177533 0.0618 BFGS: 104 13:25:09 -570.180564 0.0595 BFGS: 105 13:25:10 -570.182824 0.0501 BFGS: 106 13:25:10 -570.184026 0.0448 BFGS: 107 13:25:10 -570.185108 0.0394 BFGS: 108 13:25:11 -570.186538 0.0457 BFGS: 109 13:25:11 -570.188128 0.0503 BFGS: 110 13:25:12 -570.217826 0.0582 BFGS: 111 13:25:12 -570.215371 0.0933 BFGS: 112 13:25:12 -570.220132 0.0495 BFGS: 113 13:25:13 -570.220680 0.0516 BFGS: 114 13:25:13 -570.221843 0.0471 BFGS: 115 13:25:14 -570.224304 0.0419 BFGS: 116 13:25:14 -570.225333 0.0420 BFGS: 117 13:25:15 -570.227912 0.0458 BFGS: 118 13:25:15 -570.230227 0.0464 BFGS: 119 13:25:15 -570.232467 0.0498 BFGS: 120 13:25:16 -570.235151 0.0464 BFGS: 121 13:25:16 -570.236678 0.0395 BFGS: 122 13:25:17 -570.237895 0.0409 BFGS: 123 13:25:17 -570.239028 0.0455 BFGS: 124 13:25:17 -570.240276 0.0468 BFGS: 125 13:25:18 -570.241544 0.0439 BFGS: 126 13:25:18 -570.242436 0.0386 BFGS: 127 13:25:19 -570.242979 0.0345 BFGS: 128 13:25:19 -570.243441 0.0318 BFGS: 129 13:25:19 -570.243896 0.0309 BFGS: 130 13:25:20 -570.244263 0.0323 BFGS: 131 13:25:20 -570.244487 0.0343 BFGS: 132 13:25:20 -570.244756 0.0356 BFGS: 133 13:25:21 -570.245103 0.0359 BFGS: 134 13:25:21 -570.245629 0.0333 BFGS: 135 13:25:21 -570.246132 0.0292 BFGS: 136 13:25:22 -570.246631 0.0245 BFGS: 137 13:25:22 -570.247134 0.0213 BFGS: 138 13:25:22 -570.247752 0.0271 BFGS: 139 13:25:23 -570.248309 0.0219 BFGS: 140 13:25:23 -570.248695 0.0208 BFGS: 141 13:25:23 -570.248950 0.0200 BFGS: 142 13:25:24 -570.249237 0.0228 BFGS: 143 13:25:24 -570.249596 0.0241 BFGS: 144 13:25:24 -570.249952 0.0182 BFGS: 145 13:25:25 -570.250190 0.0155 BFGS: 146 13:25:25 -570.250360 0.0108 BFGS: 147 13:25:25 -570.250532 0.0108 BFGS: 148 13:25:26 -570.250714 0.0129 BFGS: 149 13:25:26 -570.250865 0.0122 BFGS: 150 13:25:26 -570.250965 0.0102 BFGS: 151 13:25:27 -570.251040 0.0091 BFGS: 152 13:25:27 -570.251127 0.0099 BFGS: 153 13:25:28 -570.251236 0.0101 BFGS: 154 13:25:28 -570.251347 0.0075 BFGS: 155 13:25:29 -570.251429 0.0059 BFGS: 156 13:25:29 -570.251480 0.0050 BFGS: 157 13:25:29 -570.251515 0.0045 BFGS: 158 13:25:30 -570.251541 0.0042 BFGS: 159 13:25:30 -570.251557 0.0033 BFGS: 160 13:25:31 -570.251566 0.0027 BFGS: 161 13:25:31 -570.251575 0.0024 BFGS: 162 13:25:31 -570.251587 0.0018 BFGS: 163 13:25:32 -570.251603 0.0019 BFGS: 164 13:25:32 -570.251615 0.0021 BFGS: 165 13:25:33 -570.251622 0.0020 BFGS: 166 13:25:33 -570.251625 0.0017 BFGS: 167 13:25:33 -570.251628 0.0013 BFGS: 168 13:25:34 -570.251631 0.0012 BFGS: 169 13:25:34 -570.251634 0.0010 BFGS: 170 13:25:35 -570.251635 0.0008 BFGS: 171 13:25:35 -570.251636 0.0008 BFGS: 172 13:25:35 -570.251636 0.0008 BFGS: 173 13:25:36 -570.251635 0.0008 BFGS: 174 13:25:36 -570.251633 0.0008 BFGS: 175 13:25:37 -570.251630 0.0008 BFGS: 176 13:25:37 -570.251627 0.0007 BFGS: 177 13:25:38 -570.251624 0.0005 BFGS: 178 13:25:38 -570.251623 0.0004 BFGS: 179 13:25:38 -570.251623 0.0003 BFGS: 180 13:25:39 -570.251622 0.0003 BFGS: 181 13:25:39 -570.251622 0.0002 BFGS: 182 13:25:40 -570.251621 0.0002 BFGS: 183 13:25:40 -570.251620 0.0002 BFGS: 184 13:25:40 -570.251619 0.0002 BFGS: 185 13:25:40 -570.251618 0.0002 BFGS: 186 13:25:40 -570.251618 0.0002 BFGS: 187 13:25:40 -570.251618 0.0001 BFGS: 188 13:25:40 -570.251618 0.0002 BFGS: 189 13:25:41 -570.251617 0.0002 BFGS: 190 13:25:41 -570.251617 0.0001 BFGS: 191 13:25:41 -570.251617 0.0001 BFGS: 192 13:25:41 -570.251617 0.0001 BFGS: 193 13:25:41 -570.251617 0.0001 BFGS: 194 13:25:41 -570.251616 0.0002 BFGS: 195 13:25:41 -570.251615 0.0003 BFGS: 196 13:25:41 -570.251614 0.0003 BFGS: 197 13:25:42 -570.251613 0.0002 BFGS: 198 13:25:42 -570.251612 0.0002 BFGS: 199 13:25:42 -570.251610 0.0003 BFGS: 200 13:25:43 -570.251607 0.0002 BFGS: 201 13:25:43 -570.251604 0.0002 BFGS: 202 13:25:43 -570.251603 0.0001 BFGS: 203 13:25:44 -570.251603 0.0001 BFGS: 204 13:25:45 -570.251604 0.0001 BFGS: 205 13:25:45 -570.251604 0.0001 BFGS: 206 13:25:45 -570.251605 0.0001 BFGS: 207 13:25:46 -570.251605 0.0001 BFGS: 208 13:25:46 -570.251605 0.0001 BFGS: 209 13:25:47 -570.251605 0.0001 BFGS: 210 13:25:47 -570.251606 0.0000 BFGS: 211 13:25:48 -570.251606 0.0000 BFGS: 212 13:25:48 -570.251606 0.0000 BFGS: 213 13:25:48 -570.251607 0.0000 BFGS: 214 13:25:49 -570.251607 0.0000 BFGS: 215 13:25:49 -570.251607 0.0000 BFGS: 216 13:25:50 -570.251607 0.0000 BFGS: 217 13:25:50 -570.251607 0.0000 BFGS: 218 13:25:50 -570.251607 0.0000 BFGS: 219 13:25:51 -570.251607 0.0000 BFGS: 220 13:25:51 -570.251607 0.0000 BFGS: 221 13:25:52 -570.251607 0.0000 BFGS: 222 13:25:52 -570.251607 0.0000 BFGS: 223 13:25:52 -570.251607 0.0000 BFGS: 224 13:25:53 -570.251607 0.0000 BFGS: 225 13:25:53 -570.251607 0.0000 BFGS: 226 13:25:54 -570.251607 0.0000 BFGS: 227 13:25:54 -570.251607 0.0000 BFGS: 228 13:25:55 -570.251607 0.0000 BFGS: 229 13:25:55 -570.251607 0.0000 BFGS: 230 13:25:56 -570.251607 0.0000 BFGS: 231 13:25:56 -570.251607 0.0000 BFGS: 232 13:25:57 -570.251607 0.0000 BFGS: 233 13:25:57 -570.251607 0.0000 BFGS: 234 13:25:58 -570.251607 0.0000 BFGS: 235 13:25:58 -570.251607 0.0000 BFGS: 236 13:25:58 -570.251607 0.0000 BFGS: 237 13:25:59 -570.251607 0.0000 BFGS: 238 13:26:00 -570.251607 0.0000 BFGS: 239 13:26:00 -570.251607 0.0000 BFGS: 240 13:26:00 -570.251607 0.0000 BFGS: 241 13:26:01 -570.251607 0.0000 BFGS: 242 13:26:01 -570.251607 0.0000 BFGS: 243 13:26:01 -570.251607 0.0000 BFGS: 244 13:26:02 -570.251607 0.0000 BFGS: 245 13:26:02 -570.251607 0.0000 BFGS: 246 13:26:03 -570.251607 0.0000 BFGS: 247 13:26:03 -570.251607 0.0000 BFGS: 248 13:26:03 -570.251607 0.0000 BFGS: 249 13:26:04 -570.251607 0.0000 BFGS: 250 13:26:04 -570.251607 0.0000 BFGS: 251 13:26:04 -570.251607 0.0000 BFGS: 252 13:26:05 -570.251607 0.0000 BFGS: 253 13:26:05 -570.251607 0.0000 BFGS: 254 13:26:06 -570.251607 0.0000 BFGS: 255 13:26:06 -570.251607 0.0000 BFGS: 256 13:26:07 -570.251607 0.0000 BFGS: 257 13:26:07 -570.251607 0.0000 BFGS: 258 13:26:07 -570.251607 0.0000 BFGS: 259 13:26:08 -570.251607 0.0000 BFGS: 260 13:26:08 -570.251607 0.0000 BFGS: 261 13:26:09 -570.251607 0.0000 BFGS: 262 13:26:09 -570.251607 0.0000 BFGS: 263 13:26:09 -570.251607 0.0000 BFGS: 264 13:26:10 -570.251607 0.0000 BFGS: 265 13:26:10 -570.251607 0.0000 BFGS: 266 13:26:11 -570.251607 0.0000 BFGS: 267 13:26:11 -570.251607 0.0000 BFGS: 268 13:26:11 -570.251607 0.0000 BFGS: 269 13:26:12 -570.251607 0.0000 BFGS: 270 13:26:12 -570.251607 0.0000 BFGS: 271 13:26:13 -570.251607 0.0000 BFGS: 272 13:26:13 -570.251607 0.0000 BFGS: 273 13:26:14 -570.251607 0.0000 BFGS: 274 13:26:14 -570.251607 0.0000 BFGS: 275 13:26:14 -570.251607 0.0000 BFGS: 276 13:26:15 -570.251607 0.0000 BFGS: 277 13:26:15 -570.251607 0.0000 BFGS: 278 13:26:15 -570.251607 0.0000 BFGS: 279 13:26:16 -570.251607 0.0000 BFGS: 280 13:26:16 -570.251607 0.0000 BFGS: 281 13:26:17 -570.251607 0.0000 BFGS: 282 13:26:17 -570.251607 0.0000 BFGS: 283 13:26:17 -570.251607 0.0000 BFGS: 284 13:26:18 -570.251607 0.0000 BFGS: 285 13:26:18 -570.251607 0.0000 BFGS: 286 13:26:18 -570.251607 0.0000 BFGS: 287 13:26:19 -570.251607 0.0000 BFGS: 288 13:26:19 -570.251607 0.0000 BFGS: 289 13:26:20 -570.251607 0.0000 BFGS: 290 13:26:20 -570.251607 0.0000 BFGS: 291 13:26:20 -570.251607 0.0000 BFGS: 292 13:26:21 -570.251607 0.0000 BFGS: 293 13:26:21 -570.251607 0.0000 BFGS: 294 13:26:22 -570.251607 0.0000 BFGS: 295 13:26:22 -570.251607 0.0000 BFGS: 296 13:26:23 -570.251607 0.0000 BFGS: 297 13:26:23 -570.251607 0.0000 BFGS: 298 13:26:23 -570.251607 0.0000 BFGS: 299 13:26:23 -570.251607 0.0000 BFGS: 300 13:26:24 -570.251607 0.0000 BFGS: 301 13:26:24 -570.251607 0.0000 BFGS: 302 13:26:25 -570.251607 0.0000 BFGS: 303 13:26:25 -570.251607 0.0000 BFGS: 304 13:26:25 -570.251607 0.0000 BFGS: 305 13:26:26 -570.251607 0.0000 BFGS: 306 13:26:26 -570.251607 0.0000 BFGS: 307 13:26:27 -570.251607 0.0000 BFGS: 308 13:26:27 -570.251607 0.0000 BFGS: 309 13:26:27 -570.251607 0.0000 BFGS: 310 13:26:28 -570.251607 0.0000 BFGS: 311 13:26:28 -570.251607 0.0000 BFGS: 312 13:26:29 -570.251607 0.0000 BFGS: 313 13:26:29 -570.251607 0.0000 BFGS: 314 13:26:29 -570.251607 0.0000 BFGS: 315 13:26:30 -570.251607 0.0000 BFGS: 316 13:26:30 -570.251607 0.0000 BFGS: 317 13:26:30 -570.251607 0.0000 BFGS: 318 13:26:31 -570.251607 0.0000 BFGS: 319 13:26:31 -570.251607 0.0000 BFGS: 320 13:26:31 -570.251607 0.0000 BFGS: 321 13:26:32 -570.251607 0.0000 BFGS: 322 13:26:32 -570.251607 0.0000 BFGS: 323 13:26:32 -570.251607 0.0000 BFGS: 324 13:26:33 -570.251607 0.0000 BFGS: 325 13:26:33 -570.251607 0.0000 BFGS: 326 13:26:33 -570.251607 0.0000 BFGS: 327 13:26:34 -570.251607 0.0000 BFGS: 328 13:26:34 -570.251607 0.0000 BFGS: 329 13:26:35 -570.251607 0.0000 Minimization converged after 329 steps. Maximum force component: 6.765036012190923e-09 eV/Angstrom Maximum stress component: 1.2119919529118367e-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', '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'] basis = [[0.5502247 0.94387041 0.71602366] [0.4497753 0.05612959 0.21602366] [0.0502247 0.55612959 0.71602366] [0.9497753 0.44387041 0.21602366] [0.88600352 0.90296976 0.70721288] [0.11399648 0.09703024 0.20721288] [0.38600352 0.59703024 0.70721288] [0.61399648 0.40296976 0.20721288] [0.00237696 0.19476017 0.70233109] [0.99762304 0.80523983 0.20233109] [0.50237696 0.30523983 0.70233109] [0.49762304 0.69476017 0.20233109] [0.33790393 0.2100649 0.77614283] [0.66209607 0.7899351 0.27614283] [0.83790393 0.2899351 0.77614283] [0.16209607 0.7100649 0.27614283] [0.67120281 0.19649497 0.71353396] [0.32879719 0.80350503 0.21353396] [0.17120281 0.30350503 0.71353396] [0.82879719 0.69649497 0.21353396] [0.21759453 0.9401996 0.75728667] [0.78240547 0.0598004 0.25728667] [0.71759453 0.5598004 0.75728667] [0.28240547 0.4401996 0.25728667] [0.38540614 0.55910293 0.17930547] [0.61459386 0.44089707 0.67930547] [0.88540614 0.94089707 0.17930547] [0.11459386 0.05910293 0.67930547] [0.1734909 0.43013797 0.26084769] [0.8265091 0.56986203 0.76084769] [0.6734909 0.06986203 0.26084769] [0.3265091 0.93013797 0.76084769] [0.06352342 0.32395891 0.43919618] [0.93647658 0.67604109 0.93919618] [0.56352342 0.17604109 0.43919618] [0.43647658 0.82395891 0.93919618] [0.07973724 0.32547302 0.95743771] [0.92026276 0.67452698 0.45743771] [0.57973724 0.17452698 0.95743771] [0.42026276 0.82547302 0.45743771] [0.05413507 0.5627168 0.20244586] [0.94586493 0.4372832 0.70244586] [0.55413507 0.9372832 0.20244586] [0.44586493 0.0627168 0.70244586] [0.39051225 0.36540751 0.49912773] [0.60948775 0.63459249 0.99912773] [0.89051225 0.13459249 0.49912773] [0.10948775 0.86540751 0.99912773] [0.50433055 0.44553015 0.2820315 ] [0.49566945 0.55446985 0.7820315 ] [0.00433055 0.05446985 0.2820315 ] [0.99566945 0.94553015 0.7820315 ] [0.41790277 0.29110905 0.03274526] [0.58209723 0.70889095 0.53274526] [0.91790277 0.20889095 0.03274526] [0.08209723 0.79110905 0.53274526] [0.33846423 0.07331437 0.20742908] [0.66153577 0.92668563 0.70742908] [0.83846423 0.42668563 0.20742908] [0.16153577 0.57331437 0.70742908] [0.22106 0.94813825 0.31690713] [0.77894 0.05186175 0.81690713] [0.72106 0.55186175 0.31690713] [0.27894 0.44813825 0.81690713] [0.22423688 0.15918519 0.01441548] [0.77576312 0.84081481 0.51441548] [0.72423688 0.34081481 0.01441548] [0.27576312 0.65918519 0.51441548] [0.25175198 0.20151529 0.49647633] [0.74824802 0.79848471 0.99647633] [0.75175198 0.29848471 0.49647633] [0.24824802 0.70151529 0.99647633] [0.73970773 0.9038797 0.76091064] [0.26029227 0.0961203 0.26091064] [0.23970773 0.5961203 0.76091064] [0.76029227 0.4038797 0.26091064] [0.07374546 0.91358132 0.74196079] [0.92625454 0.08641868 0.24196079] [0.57374546 0.58641868 0.74196079] [0.42625454 0.41358132 0.24196079] [0.40513092 0.91338955 0.71083204] [0.59486908 0.08661045 0.21083204] [0.90513092 0.58661045 0.71083204] [0.09486908 0.41338955 0.21083204]] cellpar = Cell([20.092194711243792, 9.355076442402684, 5.34883975608845]) forces = [[ 1.38862433e-09 -8.05079787e-10 1.21704214e-09] [-1.38862433e-09 8.05079787e-10 1.21704214e-09] [ 1.38862433e-09 8.05079787e-10 1.21704214e-09] [-1.38862433e-09 -8.05079787e-10 1.21704214e-09] [-1.70273692e-09 -7.04234487e-11 -2.43417770e-09] [ 1.70273692e-09 7.04234487e-11 -2.43417770e-09] [-1.70273692e-09 7.04234487e-11 -2.43417770e-09] [ 1.70273692e-09 -7.04234487e-11 -2.43417770e-09] [-2.59122206e-09 -2.13857516e-09 -8.56385916e-10] [ 2.59122206e-09 2.13857516e-09 -8.56385916e-10] [-2.59122206e-09 2.13857516e-09 -8.56385916e-10] [ 2.59122206e-09 -2.13857516e-09 -8.56385916e-10] [ 1.05254337e-09 1.86802727e-09 -2.23018669e-09] [-1.05254337e-09 -1.86802727e-09 -2.23018669e-09] [ 1.05254337e-09 -1.86802727e-09 -2.23018669e-09] [-1.05254337e-09 1.86802727e-09 -2.23018669e-09] [-6.66615106e-09 5.43321188e-10 -3.19297988e-09] [ 6.66615106e-09 -5.43321188e-10 -3.19297988e-09] [-6.66615106e-09 -5.43321188e-10 -3.19297988e-09] [ 6.66615106e-09 5.43321188e-10 -3.19297988e-09] [ 1.92629412e-09 -2.45959750e-09 -1.58129517e-09] [-1.92629412e-09 2.45959750e-09 -1.58129517e-09] [ 1.92629412e-09 2.45959750e-09 -1.58129517e-09] [-1.92629412e-09 -2.45959750e-09 -1.58129517e-09] [-7.15151519e-10 -3.72668025e-10 -1.50032517e-09] [ 7.15151519e-10 3.72668025e-10 -1.50032517e-09] [-7.15151519e-10 3.72668025e-10 -1.50032517e-09] [ 7.15151519e-10 -3.72668025e-10 -1.50032517e-09] [-3.63751833e-09 3.81696130e-09 -2.79745622e-09] [ 3.63751833e-09 -3.81696130e-09 -2.79745622e-09] [-3.63751833e-09 -3.81696130e-09 -2.79745622e-09] [ 3.63751833e-09 3.81696130e-09 -2.79745622e-09] [-3.16279859e-09 2.96324224e-10 3.14281302e-09] [ 3.16279859e-09 -2.96324224e-10 3.14281302e-09] [-3.16279859e-09 -2.96324224e-10 3.14281302e-09] [ 3.16279859e-09 2.96324224e-10 3.14281302e-09] [-4.45811179e-09 5.85069588e-09 -6.58524199e-11] [ 4.45811179e-09 -5.85069588e-09 -6.58524199e-11] [-4.45811179e-09 -5.85069588e-09 -6.58524199e-11] [ 4.45811179e-09 5.85069588e-09 -6.58524199e-11] [-6.08071949e-09 2.00529709e-09 2.15234534e-09] [ 6.08071949e-09 -2.00529709e-09 2.15234534e-09] [-6.08071949e-09 -2.00529709e-09 2.15234534e-09] [ 6.08071949e-09 2.00529709e-09 2.15234534e-09] [-1.58143200e-09 -4.51745724e-09 3.44641323e-09] [ 1.58143200e-09 4.51745724e-09 3.44641323e-09] [-1.58143200e-09 4.51745724e-09 3.44641323e-09] [ 1.58143200e-09 -4.51745724e-09 3.44641323e-09] [-4.38740700e-10 3.47982471e-11 8.66523330e-10] [ 4.38740700e-10 -3.47982471e-11 8.66523330e-10] [-4.38740700e-10 -3.47982471e-11 8.66523330e-10] [ 4.38740700e-10 3.47982471e-11 8.66523330e-10] [ 3.79521464e-09 -5.64305744e-09 2.99181201e-10] [-3.79521464e-09 5.64305744e-09 2.99181201e-10] [ 3.79521464e-09 5.64305744e-09 2.99181201e-10] [-3.79521464e-09 -5.64305744e-09 2.99181201e-10] [ 1.62251456e-09 3.22360472e-09 -1.67876460e-09] [-1.62251456e-09 -3.22360472e-09 -1.67876460e-09] [ 1.62251456e-09 -3.22360472e-09 -1.67876460e-09] [-1.62251456e-09 3.22360472e-09 -1.67876460e-09] [ 5.68755722e-09 7.03325200e-10 -1.92830613e-09] [-5.68755722e-09 -7.03325200e-10 -1.92830613e-09] [ 5.68755722e-09 -7.03325200e-10 -1.92830613e-09] [-5.68755722e-09 7.03325200e-10 -1.92830613e-09] [-1.54782700e-09 -2.61480874e-09 5.25141259e-09] [ 1.54782700e-09 2.61480874e-09 5.25141259e-09] [-1.54782700e-09 2.61480874e-09 5.25141259e-09] [ 1.54782700e-09 -2.61480874e-09 5.25141259e-09] [-1.45811407e-10 -2.93943534e-09 -4.22013386e-09] [ 1.45811407e-10 2.93943534e-09 -4.22013386e-09] [-1.45811407e-10 2.93943534e-09 -4.22013386e-09] [ 1.45811407e-10 -2.93943534e-09 -4.22013386e-09] [-1.33457523e-09 2.82916114e-09 4.39267485e-10] [ 1.33457523e-09 -2.82916114e-09 4.39267485e-10] [-1.33457523e-09 -2.82916114e-09 4.39267485e-10] [ 1.33457523e-09 2.82916114e-09 4.39267485e-10] [ 6.76503601e-09 -3.23069140e-09 2.98354123e-09] [-6.76503601e-09 3.23069140e-09 2.98354123e-09] [ 6.76503601e-09 3.23069140e-09 2.98354123e-09] [-6.76503601e-09 -3.23069140e-09 2.98354123e-09] [-1.92029908e-09 5.43767733e-09 2.68733497e-09] [ 1.92029908e-09 -5.43767733e-09 2.68733497e-09] [-1.92029908e-09 -5.43767733e-09 2.68733497e-09] [ 1.92029908e-09 5.43767733e-09 2.68733497e-09]] stress = [ 1.10008066e-10 -9.14266004e-12 1.21199195e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.684954861930877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0