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 15:36:14 -564.866321 1.357636 BFGS: 1 15:36:15 -565.851701 1.023790 BFGS: 2 15:36:15 -566.504108 0.759912 BFGS: 3 15:36:16 -566.774256 0.789564 BFGS: 4 15:36:17 -567.325996 0.573151 BFGS: 5 15:36:17 -567.552048 0.486114 BFGS: 6 15:36:18 -567.728488 0.471820 BFGS: 7 15:36:18 -568.014521 0.515384 BFGS: 8 15:36:18 -568.190063 0.510665 BFGS: 9 15:36:19 -568.311838 0.470949 BFGS: 10 15:36:19 -568.383017 0.446154 BFGS: 11 15:36:20 -568.473181 0.420880 BFGS: 12 15:36:20 -568.552872 0.422437 BFGS: 13 15:36:21 -568.612034 0.434699 BFGS: 14 15:36:22 -568.649521 0.446440 BFGS: 15 15:36:22 -568.691827 0.451360 BFGS: 16 15:36:23 -568.734410 0.444053 BFGS: 17 15:36:24 -568.777434 0.430591 BFGS: 18 15:36:24 -568.819685 0.413672 BFGS: 19 15:36:25 -568.860474 0.397039 BFGS: 20 15:36:25 -568.899880 0.379835 BFGS: 21 15:36:26 -568.938532 0.365436 BFGS: 22 15:36:26 -568.975272 0.348830 BFGS: 23 15:36:27 -569.011519 0.332731 BFGS: 24 15:36:27 -569.078525 0.317394 BFGS: 25 15:36:28 -569.113106 0.310699 BFGS: 26 15:36:28 -569.149049 0.318781 BFGS: 27 15:36:29 -569.184817 0.324277 BFGS: 28 15:36:29 -569.220626 0.325841 BFGS: 29 15:36:29 -569.255606 0.324807 BFGS: 30 15:36:30 -569.288573 0.321433 BFGS: 31 15:36:30 -569.352333 0.332282 BFGS: 32 15:36:31 -569.384667 0.321604 BFGS: 33 15:36:31 -569.416535 0.304980 BFGS: 34 15:36:31 -569.446575 0.289083 BFGS: 35 15:36:32 -569.476152 0.270496 BFGS: 36 15:36:32 -569.504718 0.251843 BFGS: 37 15:36:33 -569.532725 0.230970 BFGS: 38 15:36:33 -569.560656 0.226539 BFGS: 39 15:36:34 -569.588270 0.233998 BFGS: 40 15:36:34 -569.615047 0.236616 BFGS: 41 15:36:35 -569.642948 0.252614 BFGS: 42 15:36:35 -569.670969 0.267276 BFGS: 43 15:36:36 -569.698597 0.273012 BFGS: 44 15:36:36 -569.725439 0.273068 BFGS: 45 15:36:36 -569.752190 0.264748 BFGS: 46 15:36:37 -569.775962 0.264777 BFGS: 47 15:36:37 -569.800247 0.231670 BFGS: 48 15:36:38 -569.820992 0.230219 BFGS: 49 15:36:39 -569.843349 0.212698 BFGS: 50 15:36:40 -569.861335 0.211176 BFGS: 51 15:36:40 -569.880428 0.188183 BFGS: 52 15:36:40 -569.895824 0.162230 BFGS: 53 15:36:41 -569.911961 0.116927 BFGS: 54 15:36:41 -569.924848 0.116357 BFGS: 55 15:36:41 -569.934343 0.119193 BFGS: 56 15:36:42 -569.943729 0.117697 BFGS: 57 15:36:42 -569.950306 0.111068 BFGS: 58 15:36:43 -569.958247 0.109667 BFGS: 59 15:36:43 -569.965444 0.114550 BFGS: 60 15:36:43 -569.971518 0.109089 BFGS: 61 15:36:44 -569.977494 0.110994 BFGS: 62 15:36:44 -569.984216 0.103198 BFGS: 63 15:36:44 -569.989872 0.096113 BFGS: 64 15:36:45 -569.995627 0.101265 BFGS: 65 15:36:45 -570.001121 0.101644 BFGS: 66 15:36:45 -570.007616 0.104225 BFGS: 67 15:36:46 -570.015234 0.101573 BFGS: 68 15:36:47 -570.022644 0.110317 BFGS: 69 15:36:47 -570.030710 0.125414 BFGS: 70 15:36:48 -570.039258 0.137932 BFGS: 71 15:36:48 -570.047389 0.145756 BFGS: 72 15:36:49 -570.028473 0.145138 BFGS: 73 15:36:49 -570.036125 0.151953 BFGS: 74 15:36:49 -570.045315 0.146084 BFGS: 75 15:36:50 -570.054703 0.143650 BFGS: 76 15:36:50 -570.063978 0.136099 BFGS: 77 15:36:50 -570.073740 0.123195 BFGS: 78 15:36:51 -570.083750 0.108656 BFGS: 79 15:36:51 -570.092633 0.111307 BFGS: 80 15:36:51 -570.102159 0.110895 BFGS: 81 15:36:52 -570.109931 0.102590 BFGS: 82 15:36:52 -570.116618 0.091919 BFGS: 83 15:36:53 -570.121591 0.081031 BFGS: 84 15:36:53 -570.125723 0.074075 BFGS: 85 15:36:54 -570.130018 0.065515 BFGS: 86 15:36:54 -570.133557 0.053148 BFGS: 87 15:36:54 -570.137346 0.062982 BFGS: 88 15:36:55 -570.140500 0.063572 BFGS: 89 15:36:55 -570.143090 0.067389 BFGS: 90 15:36:55 -570.146132 0.070442 BFGS: 91 15:36:56 -570.149278 0.051185 BFGS: 92 15:36:56 -570.151812 0.057652 BFGS: 93 15:36:57 -570.154121 0.050333 BFGS: 94 15:36:57 -570.156718 0.056671 BFGS: 95 15:36:58 -570.159611 0.055934 BFGS: 96 15:36:58 -570.162259 0.053054 BFGS: 97 15:36:59 -570.164361 0.075556 BFGS: 98 15:36:59 -570.165943 0.057166 BFGS: 99 15:36:59 -570.168504 0.038847 BFGS: 100 15:36:59 -570.169749 0.034741 BFGS: 101 15:37:00 -570.172260 0.047214 BFGS: 102 15:37:00 -570.174301 0.054232 BFGS: 103 15:37:00 -570.177533 0.061772 BFGS: 104 15:37:01 -570.180564 0.059511 BFGS: 105 15:37:01 -570.182824 0.050109 BFGS: 106 15:37:02 -570.184026 0.044761 BFGS: 107 15:37:02 -570.185108 0.039414 BFGS: 108 15:37:02 -570.186538 0.045724 BFGS: 109 15:37:03 -570.188128 0.050339 BFGS: 110 15:37:03 -570.217826 0.058217 BFGS: 111 15:37:03 -570.215371 0.093252 BFGS: 112 15:37:04 -570.220132 0.049474 BFGS: 113 15:37:05 -570.220680 0.051590 BFGS: 114 15:37:05 -570.221843 0.047067 BFGS: 115 15:37:05 -570.224304 0.041874 BFGS: 116 15:37:06 -570.225333 0.042033 BFGS: 117 15:37:06 -570.227912 0.045792 BFGS: 118 15:37:06 -570.230227 0.046376 BFGS: 119 15:37:07 -570.232467 0.049825 BFGS: 120 15:37:07 -570.235151 0.046374 BFGS: 121 15:37:07 -570.236678 0.039529 BFGS: 122 15:37:08 -570.237895 0.040949 BFGS: 123 15:37:08 -570.239028 0.045474 BFGS: 124 15:37:09 -570.240276 0.046830 BFGS: 125 15:37:09 -570.241544 0.043870 BFGS: 126 15:37:09 -570.242436 0.038631 BFGS: 127 15:37:10 -570.242979 0.034474 BFGS: 128 15:37:10 -570.243441 0.031772 BFGS: 129 15:37:10 -570.243896 0.030897 BFGS: 130 15:37:11 -570.244263 0.032262 BFGS: 131 15:37:11 -570.244487 0.034340 BFGS: 132 15:37:12 -570.244756 0.035646 BFGS: 133 15:37:12 -570.245103 0.035857 BFGS: 134 15:37:12 -570.245629 0.033263 BFGS: 135 15:37:13 -570.246132 0.029212 BFGS: 136 15:37:13 -570.246631 0.024506 BFGS: 137 15:37:14 -570.247134 0.021296 BFGS: 138 15:37:14 -570.247752 0.027084 BFGS: 139 15:37:14 -570.248309 0.021931 BFGS: 140 15:37:15 -570.248695 0.020786 BFGS: 141 15:37:15 -570.248950 0.019998 BFGS: 142 15:37:15 -570.249237 0.022758 BFGS: 143 15:37:16 -570.249596 0.024145 BFGS: 144 15:37:16 -570.249952 0.018161 BFGS: 145 15:37:17 -570.250190 0.015532 BFGS: 146 15:37:17 -570.250360 0.010768 BFGS: 147 15:37:18 -570.250532 0.010824 BFGS: 148 15:37:18 -570.250714 0.012919 BFGS: 149 15:37:18 -570.250865 0.012247 BFGS: 150 15:37:19 -570.250965 0.010173 BFGS: 151 15:37:19 -570.251040 0.009093 BFGS: 152 15:37:19 -570.251127 0.009857 BFGS: 153 15:37:20 -570.251236 0.010144 BFGS: 154 15:37:20 -570.251347 0.007478 BFGS: 155 15:37:20 -570.251429 0.005938 BFGS: 156 15:37:21 -570.251480 0.004985 BFGS: 157 15:37:21 -570.251515 0.004489 BFGS: 158 15:37:21 -570.251541 0.004212 BFGS: 159 15:37:22 -570.251557 0.003261 BFGS: 160 15:37:22 -570.251566 0.002687 BFGS: 161 15:37:22 -570.251575 0.002446 BFGS: 162 15:37:23 -570.251587 0.001825 BFGS: 163 15:37:23 -570.251603 0.001897 BFGS: 164 15:37:23 -570.251615 0.002104 BFGS: 165 15:37:24 -570.251622 0.001998 BFGS: 166 15:37:24 -570.251625 0.001679 BFGS: 167 15:37:25 -570.251628 0.001270 BFGS: 168 15:37:25 -570.251631 0.001214 BFGS: 169 15:37:25 -570.251634 0.000985 BFGS: 170 15:37:26 -570.251635 0.000817 BFGS: 171 15:37:27 -570.251636 0.000801 BFGS: 172 15:37:27 -570.251636 0.000792 BFGS: 173 15:37:27 -570.251635 0.000780 BFGS: 174 15:37:28 -570.251633 0.000784 BFGS: 175 15:37:28 -570.251630 0.000801 BFGS: 176 15:37:29 -570.251627 0.000686 BFGS: 177 15:37:29 -570.251624 0.000540 BFGS: 178 15:37:30 -570.251623 0.000397 BFGS: 179 15:37:30 -570.251623 0.000327 BFGS: 180 15:37:31 -570.251622 0.000276 BFGS: 181 15:37:31 -570.251622 0.000237 BFGS: 182 15:37:32 -570.251621 0.000221 BFGS: 183 15:37:32 -570.251620 0.000198 BFGS: 184 15:37:33 -570.251619 0.000185 BFGS: 185 15:37:33 -570.251618 0.000173 BFGS: 186 15:37:33 -570.251618 0.000160 BFGS: 187 15:37:34 -570.251618 0.000149 BFGS: 188 15:37:34 -570.251618 0.000161 BFGS: 189 15:37:35 -570.251617 0.000158 BFGS: 190 15:37:35 -570.251617 0.000148 BFGS: 191 15:37:35 -570.251617 0.000133 BFGS: 192 15:37:35 -570.251617 0.000122 BFGS: 193 15:37:36 -570.251617 0.000144 BFGS: 194 15:37:36 -570.251616 0.000218 BFGS: 195 15:37:36 -570.251615 0.000272 BFGS: 196 15:37:37 -570.251614 0.000252 BFGS: 197 15:37:37 -570.251613 0.000191 BFGS: 198 15:37:37 -570.251612 0.000217 BFGS: 199 15:37:38 -570.251610 0.000256 BFGS: 200 15:37:38 -570.251607 0.000222 BFGS: 201 15:37:38 -570.251604 0.000184 BFGS: 202 15:37:39 -570.251603 0.000116 BFGS: 203 15:37:39 -570.251603 0.000105 BFGS: 204 15:37:40 -570.251604 0.000114 BFGS: 205 15:37:40 -570.251604 0.000147 BFGS: 206 15:37:40 -570.251605 0.000128 BFGS: 207 15:37:41 -570.251605 0.000072 BFGS: 208 15:37:41 -570.251605 0.000072 BFGS: 209 15:37:42 -570.251605 0.000057 BFGS: 210 15:37:42 -570.251606 0.000046 BFGS: 211 15:37:43 -570.251606 0.000030 BFGS: 212 15:37:43 -570.251606 0.000029 BFGS: 213 15:37:44 -570.251607 0.000029 BFGS: 214 15:37:44 -570.251607 0.000024 BFGS: 215 15:37:45 -570.251607 0.000019 BFGS: 216 15:37:45 -570.251607 0.000014 BFGS: 217 15:37:46 -570.251607 0.000013 BFGS: 218 15:37:46 -570.251607 0.000012 BFGS: 219 15:37:47 -570.251607 0.000010 BFGS: 220 15:37:47 -570.251607 0.000007 BFGS: 221 15:37:48 -570.251607 0.000005 BFGS: 222 15:37:48 -570.251607 0.000005 BFGS: 223 15:37:48 -570.251607 0.000005 BFGS: 224 15:37:49 -570.251607 0.000004 BFGS: 225 15:37:49 -570.251607 0.000003 BFGS: 226 15:37:49 -570.251607 0.000002 BFGS: 227 15:37:50 -570.251607 0.000002 BFGS: 228 15:37:50 -570.251607 0.000001 BFGS: 229 15:37:51 -570.251607 0.000001 BFGS: 230 15:37:51 -570.251607 0.000001 BFGS: 231 15:37:51 -570.251607 0.000001 BFGS: 232 15:37:52 -570.251607 0.000001 BFGS: 233 15:37:52 -570.251607 0.000001 BFGS: 234 15:37:53 -570.251607 0.000001 BFGS: 235 15:37:53 -570.251607 0.000000 BFGS: 236 15:37:54 -570.251607 0.000000 BFGS: 237 15:37:54 -570.251607 0.000000 BFGS: 238 15:37:55 -570.251607 0.000000 BFGS: 239 15:37:55 -570.251607 0.000000 BFGS: 240 15:37:55 -570.251607 0.000000 BFGS: 241 15:37:56 -570.251607 0.000000 BFGS: 242 15:37:56 -570.251607 0.000000 BFGS: 243 15:37:57 -570.251607 0.000000 BFGS: 244 15:37:57 -570.251607 0.000000 BFGS: 245 15:37:57 -570.251607 0.000000 BFGS: 246 15:37:58 -570.251607 0.000000 BFGS: 247 15:37:58 -570.251607 0.000000 BFGS: 248 15:37:58 -570.251607 0.000000 BFGS: 249 15:37:59 -570.251607 0.000000 BFGS: 250 15:37:59 -570.251607 0.000000 BFGS: 251 15:38:00 -570.251607 0.000016 BFGS: 252 15:38:00 -570.251607 0.000008 BFGS: 253 15:38:00 -570.251607 0.000014 BFGS: 254 15:38:01 -570.251607 0.000011 BFGS: 255 15:38:01 -570.251607 0.000005 BFGS: 256 15:38:02 -570.251607 0.000002 BFGS: 257 15:38:02 -570.251607 0.000002 BFGS: 258 15:38:03 -570.251607 0.000001 BFGS: 259 15:38:03 -570.251607 0.000001 BFGS: 260 15:38:03 -570.251607 0.000001 BFGS: 261 15:38:04 -570.251607 0.000000 BFGS: 262 15:38:04 -570.251607 0.000000 BFGS: 263 15:38:05 -570.251607 0.000000 BFGS: 264 15:38:05 -570.251607 0.000000 BFGS: 265 15:38:05 -570.251607 0.000000 BFGS: 266 15:38:06 -570.251607 0.000000 BFGS: 267 15:38:06 -570.251607 0.000000 BFGS: 268 15:38:06 -570.251607 0.000000 BFGS: 269 15:38:07 -570.251607 0.000000 BFGS: 270 15:38:07 -570.251607 0.000000 BFGS: 271 15:38:07 -570.251607 0.000000 BFGS: 272 15:38:07 -570.251607 0.000000 BFGS: 273 15:38:08 -570.251607 0.000000 BFGS: 274 15:38:08 -570.251607 0.000000 BFGS: 275 15:38:08 -570.251607 0.000000 BFGS: 276 15:38:09 -570.251607 0.000000 BFGS: 277 15:38:09 -570.251607 0.000000 BFGS: 278 15:38:09 -570.251607 0.000000 BFGS: 279 15:38:09 -570.251607 0.000000 BFGS: 280 15:38:10 -570.251607 0.000000 BFGS: 281 15:38:10 -570.251607 0.000000 BFGS: 282 15:38:10 -570.251607 0.000000 BFGS: 283 15:38:11 -570.251607 0.000000 BFGS: 284 15:38:11 -570.251607 0.000000 BFGS: 285 15:38:11 -570.251607 0.000000 BFGS: 286 15:38:12 -570.251607 0.000016 BFGS: 287 15:38:12 -570.251607 0.000008 BFGS: 288 15:38:12 -570.251607 0.000005 BFGS: 289 15:38:13 -570.251607 0.000001 BFGS: 290 15:38:13 -570.251607 0.000000 BFGS: 291 15:38:14 -570.251607 0.000000 BFGS: 292 15:38:14 -570.251607 0.000000 BFGS: 293 15:38:15 -570.251607 0.000000 BFGS: 294 15:38:15 -570.251607 0.000000 BFGS: 295 15:38:16 -570.251607 0.000000 BFGS: 296 15:38:16 -570.251607 0.000000 BFGS: 297 15:38:17 -570.251607 0.000000 BFGS: 298 15:38:17 -570.251607 0.000000 BFGS: 299 15:38:18 -570.251607 0.000000 BFGS: 300 15:38:18 -570.251607 0.000000 BFGS: 301 15:38:18 -570.251607 0.000000 BFGS: 302 15:38:18 -570.251607 0.000000 BFGS: 303 15:38:19 -570.251607 0.000000 BFGS: 304 15:38:19 -570.251607 0.000000 BFGS: 305 15:38:20 -570.251607 0.000000 BFGS: 306 15:38:20 -570.251607 0.000000 BFGS: 307 15:38:21 -570.251607 0.000000 BFGS: 308 15:38:21 -570.251607 0.000000 BFGS: 309 15:38:21 -570.251607 0.000000 BFGS: 310 15:38:22 -570.251607 0.000000 BFGS: 311 15:38:22 -570.251607 0.000000 BFGS: 312 15:38:22 -570.251607 0.000000 BFGS: 313 15:38:23 -570.251607 0.000000 BFGS: 314 15:38:23 -570.251607 0.000000 BFGS: 315 15:38:24 -570.251607 0.000000 BFGS: 316 15:38:24 -570.251607 0.000000 BFGS: 317 15:38:24 -570.251607 0.000000 BFGS: 318 15:38:25 -570.251607 0.000000 BFGS: 319 15:38:25 -570.251607 0.000000 BFGS: 320 15:38:26 -570.251607 0.000000 BFGS: 321 15:38:26 -570.251607 0.000000 BFGS: 322 15:38:26 -570.251607 0.000000 BFGS: 323 15:38:27 -570.251607 0.000000 BFGS: 324 15:38:27 -570.251607 0.000000 BFGS: 325 15:38:28 -570.251607 0.000000 BFGS: 326 15:38:28 -570.251607 0.000000 BFGS: 327 15:38:28 -570.251607 0.000000 BFGS: 328 15:38:28 -570.251607 0.000000 BFGS: 329 15:38:29 -570.251607 0.000000 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