element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A4B2C11D3_oC160_40_2a2b2c_2bc_2b10c_3c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', '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: ['20.7505', '0.50509626', '0.44380617', '0.37942667', '0.78739139', '0.88963538', '0.26951641', '0.66260155', '0.54633764', '0.98819337', '0.78771117', '0.045955259', '0.53274724', '0.95388268', '0.51657668', '0.98290451', '0.89336796', '0.36296868', '0.90510028', '0.56173836', '0.35352169', '0.40095184', '0.44013226', '0.35128739', '0.15957295', '0.51602588', '0.44726846', '0.11851224', '0.16703903', '0.33170272', '0.2185833', '0.59460089', '0.3878413', '0.067748638', '0.40705511', '0.32656071', '0.018266597', '0.1521098', '0.32947064', '0.7578677', '0.37914778', '0.33866371', '0.75722335', '0.73490962', '0.38964177', '0.046295614', '0.76341842', '0.44151591', '0.78121975', '0.23213813', '0.46351481', '0.35441237', '0.4572244', '0.47471546', '0.85764997', '0.57154484', '0.37323924', '0.11769023', '0.24173135', '0.49618991', '0.28606074', '0.59534554', '0.37358292', '0.19772832', '0.750556'] 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', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.37942667] [0. 0. 0.78739139] [0.25 0.38963538 0.76951641] [0.25 0.16260155 0.04633764] [0.36296868 0.40510028 0.06173836] [0.35352169 0.90095184 0.94013226] [0.25 0.48819337 0.28771117] [0.25 0.54595526 0.03274724] [0.35128739 0.65957295 0.01602588] [0.25 0.45388268 0.01657668] [0.25 0.48290451 0.39336796] [0.44726846 0.61851224 0.66703903] [0.33170272 0.7185833 0.09460089] [0.3878413 0.56774864 0.90705511] [0.32656071 0.5182666 0.6521098 ] [0.32947064 0.2578677 0.87914778] [0.33866371 0.25722335 0.23490962] [0.38964177 0.54629561 0.26341842] [0.44151591 0.28121975 0.73213813] [0.46351481 0.85441237 0.9572244 ] [0.47471546 0.35764997 0.07154484] [0.37323924 0.61769023 0.74173135] [0.49618991 0.78606074 0.09534554] [0.37358292 0.69772832 0.250556 ]] spacegroup = 40 cell = [[20.7505, 0, 0], [0, 10.481, 0], [0, 0, 9.2092]] ========================================= Step Time Energy fmax BFGS: 0 15:38:55 -997.694163 2.055062 BFGS: 1 15:38:55 -998.824953 2.589619 BFGS: 2 15:38:55 -999.112695 1.370240 BFGS: 3 15:38:55 -999.710642 1.005879 BFGS: 4 15:38:56 -1000.479245 1.364841 BFGS: 5 15:38:56 -1000.854263 0.720379 BFGS: 6 15:38:56 -1001.153043 0.483388 BFGS: 7 15:38:56 -1001.272032 0.430245 BFGS: 8 15:38:56 -1001.419117 0.504000 BFGS: 9 15:38:56 -1001.541483 0.361003 BFGS: 10 15:38:57 -1001.613011 0.235669 BFGS: 11 15:38:57 -1001.671862 0.245520 BFGS: 12 15:38:57 -1001.718678 0.279010 BFGS: 13 15:38:58 -1001.908838 0.315716 BFGS: 14 15:38:58 -1001.978432 0.273564 BFGS: 15 15:38:58 -1002.027067 0.245449 BFGS: 16 15:38:59 -1002.087327 0.194614 BFGS: 17 15:38:59 -1002.121747 0.178634 BFGS: 18 15:38:59 -1002.164722 0.169795 BFGS: 19 15:39:00 -1002.185425 0.105097 BFGS: 20 15:39:01 -1002.200310 0.101693 BFGS: 21 15:39:01 -1002.209826 0.099789 BFGS: 22 15:39:02 -1002.222311 0.113585 BFGS: 23 15:39:02 -1002.237900 0.121355 BFGS: 24 15:39:03 -1002.246340 0.096026 BFGS: 25 15:39:03 -1002.254317 0.098699 BFGS: 26 15:39:04 -1002.262441 0.103726 BFGS: 27 15:39:04 -1002.270074 0.092463 BFGS: 28 15:39:05 -1002.276004 0.090472 BFGS: 29 15:39:05 -1002.280582 0.078644 BFGS: 30 15:39:05 -1002.285259 0.077686 BFGS: 31 15:39:05 -1002.290482 0.075682 BFGS: 32 15:39:06 -1002.294340 0.080169 BFGS: 33 15:39:06 -1002.297154 0.083853 BFGS: 34 15:39:07 -1002.300833 0.085830 BFGS: 35 15:39:07 -1002.304662 0.083317 BFGS: 36 15:39:07 -1002.309394 0.076822 BFGS: 37 15:39:08 -1002.314957 0.069603 BFGS: 38 15:39:09 -1002.320838 0.063110 BFGS: 39 15:39:09 -1002.327109 0.071259 BFGS: 40 15:39:09 -1002.332330 0.062065 BFGS: 41 15:39:10 -1002.335399 0.065785 BFGS: 42 15:39:11 -1002.337681 0.068870 BFGS: 43 15:39:11 -1002.340450 0.070397 BFGS: 44 15:39:12 -1002.343955 0.068626 BFGS: 45 15:39:13 -1002.347319 0.063425 BFGS: 46 15:39:13 -1002.349974 0.057604 BFGS: 47 15:39:14 -1002.352456 0.052872 BFGS: 48 15:39:15 -1002.355359 0.050832 BFGS: 49 15:39:16 -1002.358267 0.048343 BFGS: 50 15:39:17 -1002.360479 0.048899 BFGS: 51 15:39:17 -1002.362104 0.049374 BFGS: 52 15:39:18 -1002.363837 0.048505 BFGS: 53 15:39:18 -1002.365942 0.047888 BFGS: 54 15:39:19 -1002.367960 0.044990 BFGS: 55 15:39:19 -1002.369375 0.036870 BFGS: 56 15:39:20 -1002.370431 0.034583 BFGS: 57 15:39:20 -1002.371464 0.034000 BFGS: 58 15:39:21 -1002.372870 0.052482 BFGS: 59 15:39:22 -1002.374516 0.045686 BFGS: 60 15:39:23 -1002.376047 0.033938 BFGS: 61 15:39:23 -1002.377447 0.037263 BFGS: 62 15:39:24 -1002.379271 0.058325 BFGS: 63 15:39:24 -1002.380258 0.051310 BFGS: 64 15:39:25 -1002.383127 0.051640 BFGS: 65 15:39:25 -1002.383918 0.027848 BFGS: 66 15:39:26 -1002.384771 0.021356 BFGS: 67 15:39:27 -1002.385253 0.030974 BFGS: 68 15:39:28 -1002.386130 0.032938 BFGS: 69 15:39:29 -1002.387002 0.025543 BFGS: 70 15:39:30 -1002.387872 0.017693 BFGS: 71 15:39:31 -1002.388529 0.016452 BFGS: 72 15:39:32 -1002.389164 0.018901 BFGS: 73 15:39:33 -1002.389765 0.018423 BFGS: 74 15:39:34 -1002.390223 0.015602 BFGS: 75 15:39:34 -1002.390509 0.016747 BFGS: 76 15:39:35 -1002.390783 0.015413 BFGS: 77 15:39:35 -1002.391180 0.022084 BFGS: 78 15:39:36 -1002.391706 0.020562 BFGS: 79 15:39:37 -1002.392204 0.013916 BFGS: 80 15:39:38 -1002.392526 0.015216 BFGS: 81 15:39:38 -1002.392683 0.015321 BFGS: 82 15:39:39 -1002.392721 0.014997 BFGS: 83 15:39:40 -1002.392707 0.014071 BFGS: 84 15:39:42 -1002.392740 0.014761 BFGS: 85 15:39:43 -1002.392892 0.014786 BFGS: 86 15:39:44 -1002.393205 0.013551 BFGS: 87 15:39:45 -1002.393629 0.013223 BFGS: 88 15:39:46 -1002.394036 0.014397 BFGS: 89 15:39:47 -1002.394374 0.015454 BFGS: 90 15:39:48 -1002.394647 0.016065 BFGS: 91 15:39:48 -1002.394800 0.015820 BFGS: 92 15:39:49 -1002.394827 0.014814 BFGS: 93 15:39:50 -1002.394824 0.013720 BFGS: 94 15:39:50 -1002.394878 0.012920 BFGS: 95 15:39:51 -1002.395037 0.012676 BFGS: 96 15:39:52 -1002.395289 0.013203 BFGS: 97 15:39:53 -1002.395547 0.014124 BFGS: 98 15:39:55 -1002.395759 0.014876 BFGS: 99 15:39:56 -1002.395922 0.015138 BFGS: 100 15:39:57 -1002.395997 0.014599 BFGS: 101 15:39:57 -1002.395982 0.013488 BFGS: 102 15:39:58 -1002.395956 0.012467 BFGS: 103 15:39:59 -1002.395971 0.011738 BFGS: 104 15:40:00 -1002.396059 0.011452 BFGS: 105 15:40:01 -1002.396213 0.011787 BFGS: 106 15:40:02 -1002.396371 0.012399 BFGS: 107 15:40:04 -1002.396500 0.012852 BFGS: 108 15:40:05 -1002.396610 0.012953 BFGS: 109 15:40:06 -1002.396671 0.012452 BFGS: 110 15:40:08 -1002.396660 0.011492 BFGS: 111 15:40:09 -1002.396619 0.010601 BFGS: 112 15:40:10 -1002.396585 0.009900 BFGS: 113 15:40:11 -1002.396571 0.009397 BFGS: 114 15:40:13 -1002.396595 0.009291 BFGS: 115 15:40:13 -1002.396647 0.009507 BFGS: 116 15:40:14 -1002.396705 0.009723 BFGS: 117 15:40:14 -1002.396760 0.009719 BFGS: 118 15:40:14 -1002.396790 0.010019 BFGS: 119 15:40:15 -1002.396756 0.008801 BFGS: 120 15:40:16 -1002.396668 0.009589 BFGS: 121 15:40:17 -1002.396569 0.009702 BFGS: 122 15:40:17 -1002.396468 0.008512 BFGS: 123 15:40:18 -1002.396383 0.010084 BFGS: 124 15:40:19 -1002.396355 0.008255 BFGS: 125 15:40:20 -1002.396385 0.008473 BFGS: 126 15:40:20 -1002.396432 0.008074 BFGS: 127 15:40:21 -1002.396468 0.009346 BFGS: 128 15:40:22 -1002.396456 0.007650 BFGS: 129 15:40:22 -1002.396396 0.006248 BFGS: 130 15:40:23 -1002.396338 0.005338 BFGS: 131 15:40:24 -1002.396294 0.004258 BFGS: 132 15:40:24 -1002.396262 0.004626 BFGS: 133 15:40:25 -1002.396257 0.003463 BFGS: 134 15:40:26 -1002.396274 0.002459 BFGS: 135 15:40:27 -1002.396291 0.002192 BFGS: 136 15:40:27 -1002.396299 0.002515 BFGS: 137 15:40:28 -1002.396293 0.002383 BFGS: 138 15:40:28 -1002.396275 0.001466 BFGS: 139 15:40:29 -1002.396262 0.001293 BFGS: 140 15:40:30 -1002.396258 0.001053 BFGS: 141 15:40:31 -1002.396262 0.001283 BFGS: 142 15:40:31 -1002.396277 0.001236 BFGS: 143 15:40:32 -1002.396296 0.000718 BFGS: 144 15:40:33 -1002.396307 0.000529 BFGS: 145 15:40:34 -1002.396312 0.000543 BFGS: 146 15:40:35 -1002.396315 0.000595 BFGS: 147 15:40:37 -1002.396314 0.000414 BFGS: 148 15:40:38 -1002.396311 0.000265 BFGS: 149 15:40:38 -1002.396309 0.000210 BFGS: 150 15:40:39 -1002.396307 0.000191 BFGS: 151 15:40:40 -1002.396305 0.000252 BFGS: 152 15:40:40 -1002.396304 0.000212 BFGS: 153 15:40:41 -1002.396305 0.000191 BFGS: 154 15:40:42 -1002.396306 0.000199 BFGS: 155 15:40:42 -1002.396307 0.000203 BFGS: 156 15:40:43 -1002.396307 0.000201 BFGS: 157 15:40:44 -1002.396307 0.000191 BFGS: 158 15:40:44 -1002.396307 0.000180 BFGS: 159 15:40:45 -1002.396306 0.000171 BFGS: 160 15:40:46 -1002.396306 0.000165 BFGS: 161 15:40:47 -1002.396305 0.000165 BFGS: 162 15:40:48 -1002.396306 0.000171 BFGS: 163 15:40:50 -1002.396307 0.000178 BFGS: 164 15:40:53 -1002.396307 0.000182 BFGS: 165 15:40:55 -1002.396308 0.000182 BFGS: 166 15:40:56 -1002.396308 0.000178 BFGS: 167 15:40:57 -1002.396308 0.000171 BFGS: 168 15:40:58 -1002.396307 0.000164 BFGS: 169 15:40:59 -1002.396307 0.000156 BFGS: 170 15:40:59 -1002.396306 0.000147 BFGS: 171 15:41:00 -1002.396307 0.000152 BFGS: 172 15:41:01 -1002.396308 0.000146 BFGS: 173 15:41:02 -1002.396309 0.000154 BFGS: 174 15:41:03 -1002.396310 0.000160 BFGS: 175 15:41:04 -1002.396312 0.000179 BFGS: 176 15:41:05 -1002.396313 0.000214 BFGS: 177 15:41:06 -1002.396314 0.000239 BFGS: 178 15:41:07 -1002.396312 0.000183 BFGS: 179 15:41:08 -1002.396310 0.000160 BFGS: 180 15:41:09 -1002.396308 0.000188 BFGS: 181 15:41:09 -1002.396306 0.000167 BFGS: 182 15:41:10 -1002.396305 0.000175 BFGS: 183 15:41:11 -1002.396305 0.000162 BFGS: 184 15:41:12 -1002.396306 0.000196 BFGS: 185 15:41:13 -1002.396307 0.000224 BFGS: 186 15:41:14 -1002.396307 0.000180 BFGS: 187 15:41:15 -1002.396307 0.000113 BFGS: 188 15:41:15 -1002.396306 0.000103 BFGS: 189 15:41:16 -1002.396305 0.000113 BFGS: 190 15:41:17 -1002.396304 0.000128 BFGS: 191 15:41:18 -1002.396304 0.000099 BFGS: 192 15:41:18 -1002.396305 0.000062 BFGS: 193 15:41:19 -1002.396305 0.000052 BFGS: 194 15:41:20 -1002.396306 0.000048 BFGS: 195 15:41:21 -1002.396306 0.000059 BFGS: 196 15:41:22 -1002.396306 0.000057 BFGS: 197 15:41:23 -1002.396306 0.000040 BFGS: 198 15:41:24 -1002.396305 0.000025 BFGS: 199 15:41:26 -1002.396305 0.000015 BFGS: 200 15:41:26 -1002.396305 0.000015 BFGS: 201 15:41:27 -1002.396305 0.000011 BFGS: 202 15:41:28 -1002.396305 0.000009 BFGS: 203 15:41:29 -1002.396305 0.000008 BFGS: 204 15:41:30 -1002.396305 0.000007 BFGS: 205 15:41:31 -1002.396305 0.000006 BFGS: 206 15:41:32 -1002.396305 0.000005 BFGS: 207 15:41:32 -1002.396305 0.000004 BFGS: 208 15:41:33 -1002.396305 0.000004 BFGS: 209 15:41:33 -1002.396305 0.000003 BFGS: 210 15:41:34 -1002.396305 0.000003 BFGS: 211 15:41:35 -1002.396305 0.000004 BFGS: 212 15:41:36 -1002.396305 0.000003 BFGS: 213 15:41:37 -1002.396305 0.000002 BFGS: 214 15:41:37 -1002.396305 0.000001 BFGS: 215 15:41:38 -1002.396305 0.000001 BFGS: 216 15:41:39 -1002.396305 0.000001 BFGS: 217 15:41:40 -1002.396305 0.000000 BFGS: 218 15:41:41 -1002.396305 0.000000 BFGS: 219 15:41:41 -1002.396305 0.000000 BFGS: 220 15:41:42 -1002.396305 0.000000 BFGS: 221 15:41:43 -1002.396305 0.000000 BFGS: 222 15:41:43 -1002.396305 0.000000 BFGS: 223 15:41:44 -1002.396305 0.000000 BFGS: 224 15:41:44 -1002.396305 0.000000 BFGS: 225 15:41:45 -1002.396305 0.000000 BFGS: 226 15:41:47 -1002.396305 0.000000 BFGS: 227 15:41:48 -1002.396305 0.000000 BFGS: 228 15:41:49 -1002.396305 0.000000 BFGS: 229 15:41:49 -1002.396305 0.000000 BFGS: 230 15:41:50 -1002.396305 0.000000 BFGS: 231 15:41:51 -1002.396305 0.000000 BFGS: 232 15:41:52 -1002.396305 0.000000 BFGS: 233 15:41:53 -1002.396305 0.000000 BFGS: 234 15:41:54 -1002.396305 0.000000 BFGS: 235 15:41:54 -1002.396305 0.000000 BFGS: 236 15:41:55 -1002.396305 0.000000 BFGS: 237 15:41:55 -1002.396305 0.000000 BFGS: 238 15:41:56 -1002.396305 0.000000 BFGS: 239 15:41:56 -1002.396305 0.000000 BFGS: 240 15:41:57 -1002.396305 0.000000 BFGS: 241 15:41:57 -1002.396305 0.000000 BFGS: 242 15:41:58 -1002.396305 0.000000 BFGS: 243 15:41:59 -1002.396305 0.000000 BFGS: 244 15:41:59 -1002.396305 0.000000 BFGS: 245 15:42:00 -1002.396305 0.000000 BFGS: 246 15:42:01 -1002.396305 0.000000 BFGS: 247 15:42:01 -1002.396305 0.000000 BFGS: 248 15:42:02 -1002.396305 0.000000 BFGS: 249 15:42:02 -1002.396305 0.000000 BFGS: 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323 15:42:39 -1002.396305 0.000000 BFGS: 324 15:42:40 -1002.396305 0.000000 BFGS: 325 15:42:40 -1002.396305 0.000000 BFGS: 326 15:42:41 -1002.396305 0.000000 BFGS: 327 15:42:42 -1002.396305 0.000000 BFGS: 328 15:42:42 -1002.396305 0.000000 BFGS: 329 15:42:43 -1002.396305 0.000000 BFGS: 330 15:42:43 -1002.396305 0.000000 BFGS: 331 15:42:44 -1002.396305 0.000000 BFGS: 332 15:42:44 -1002.396305 0.000000 BFGS: 333 15:42:45 -1002.396305 0.000000 BFGS: 334 15:42:45 -1002.396305 0.000000 BFGS: 335 15:42:46 -1002.396305 0.000000 BFGS: 336 15:42:46 -1002.396305 0.000000 BFGS: 337 15:42:47 -1002.396305 0.000000 BFGS: 338 15:42:47 -1002.396305 0.000000 BFGS: 339 15:42:48 -1002.396305 0.000000 BFGS: 340 15:42:48 -1002.396305 0.000000 BFGS: 341 15:42:49 -1002.396305 0.000000 BFGS: 342 15:42:50 -1002.396305 0.000000 BFGS: 343 15:42:50 -1002.396305 0.000000 BFGS: 344 15:42:50 -1002.396305 0.000000 BFGS: 345 15:42:51 -1002.396305 0.000000 BFGS: 346 15:42:51 -1002.396305 0.000000 BFGS: 347 15:42:52 -1002.396305 0.000000 BFGS: 348 15:42:52 -1002.396305 0.000000 BFGS: 349 15:42:53 -1002.396305 0.000000 BFGS: 350 15:42:53 -1002.396305 0.000000 BFGS: 351 15:42:54 -1002.396305 0.000000 BFGS: 352 15:42:54 -1002.396305 0.000000 BFGS: 353 15:42:54 -1002.396305 0.000000 BFGS: 354 15:42:55 -1002.396305 0.000000 BFGS: 355 15:42:55 -1002.396305 0.000000 BFGS: 356 15:42:56 -1002.396305 0.000000 BFGS: 357 15:42:56 -1002.396305 0.000000 BFGS: 358 15:42:56 -1002.396305 0.000000 BFGS: 359 15:42:57 -1002.396305 0.000000 BFGS: 360 15:42:57 -1002.396305 0.000000 BFGS: 361 15:42:58 -1002.396305 0.000000 BFGS: 362 15:42:58 -1002.396305 0.000000 BFGS: 363 15:42:58 -1002.396305 0.000000 BFGS: 364 15:42:58 -1002.396305 0.000000 BFGS: 365 15:42:59 -1002.396305 0.000000 BFGS: 366 15:42:59 -1002.396305 0.000000 BFGS: 367 15:42:59 -1002.396305 0.000000 BFGS: 368 15:42:59 -1002.396305 0.000000 BFGS: 369 15:43:00 -1002.396305 0.000000 BFGS: 370 15:43:00 -1002.396305 0.000000 BFGS: 371 15:43:00 -1002.396305 0.000000 BFGS: 372 15:43:01 -1002.396305 0.000000 BFGS: 373 15:43:01 -1002.396305 0.000000 BFGS: 374 15:43:02 -1002.396305 0.000000 BFGS: 375 15:43:02 -1002.396305 0.000000 BFGS: 376 15:43:02 -1002.396305 0.000000 BFGS: 377 15:43:03 -1002.396305 0.000000 BFGS: 378 15:43:03 -1002.396305 0.000000 BFGS: 379 15:43:04 -1002.396305 0.000000 BFGS: 380 15:43:04 -1002.396305 0.000000 BFGS: 381 15:43:04 -1002.396305 0.000000 BFGS: 382 15:43:05 -1002.396305 0.000000 BFGS: 383 15:43:05 -1002.396305 0.000000 BFGS: 384 15:43:05 -1002.396305 0.000000 BFGS: 385 15:43:06 -1002.396305 0.000000 BFGS: 386 15:43:06 -1002.396305 0.000000 BFGS: 387 15:43:06 -1002.396305 0.000000 BFGS: 388 15:43:06 -1002.396305 0.000000 BFGS: 389 15:43:07 -1002.396305 0.000000 BFGS: 390 15:43:07 -1002.396305 0.000000 BFGS: 391 15:43:07 -1002.396305 0.000000 Minimization converged after 391 steps. Maximum force component: 4.115065030224344e-09 eV/Angstrom Maximum stress component: 4.458420775959063e-11 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', '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'] basis = [[0. 0. 0.35848875] [0.5 0. 0.35848875] [0. 0.5 0.85848875] [0.5 0.5 0.85848875] [0. 0. 0.75606064] [0.5 0. 0.75606064] [0. 0.5 0.25606064] [0.5 0.5 0.25606064] [0.25 0.38204174 0.75871717] [0.75 0.61795826 0.75871717] [0.25 0.88204174 0.25871717] [0.75 0.11795826 0.25871717] [0.25 0.16520661 0.04529591] [0.75 0.83479339 0.04529591] [0.25 0.66520661 0.54529591] [0.75 0.33479339 0.54529591] [0.36365338 0.40180858 0.05751433] [0.63634662 0.59819142 0.05751433] [0.86365338 0.59819142 0.05751433] [0.13634662 0.40180858 0.05751433] [0.36365338 0.90180858 0.55751433] [0.63634662 0.09819142 0.55751433] [0.86365338 0.09819142 0.55751433] [0.13634662 0.90180858 0.55751433] [0.35533777 0.90991641 0.94214196] [0.64466223 0.09008359 0.94214196] [0.85533777 0.09008359 0.94214196] [0.14466223 0.90991641 0.94214196] [0.35533777 0.40991641 0.44214196] [0.64466223 0.59008359 0.44214196] [0.85533777 0.59008359 0.44214196] [0.14466223 0.40991641 0.44214196] [0.25 0.45806242 0.28077919] [0.75 0.54193758 0.28077919] [0.25 0.95806242 0.78077919] [0.75 0.04193758 0.78077919] [0.25 0.52482168 0.05469245] [0.75 0.47517832 0.05469245] [0.25 0.02482168 0.55469245] [0.75 0.97517832 0.55469245] [0.34784172 0.65685873 0.01947311] [0.65215828 0.34314127 0.01947311] [0.84784172 0.34314127 0.01947311] [0.15215828 0.65685873 0.01947311] [0.34784172 0.15685873 0.51947311] [0.65215828 0.84314127 0.51947311] [0.84784172 0.84314127 0.51947311] [0.15215828 0.15685873 0.51947311] [0.25 0.43453789 0.04567593] [0.75 0.56546211 0.04567593] [0.25 0.93453789 0.54567593] [0.75 0.06546211 0.54567593] [0.25 0.4558528 0.38402533] [0.75 0.5441472 0.38402533] [0.25 0.9558528 0.88402533] [0.75 0.0441472 0.88402533] [0.44390154 0.61941377 0.66492563] [0.55609846 0.38058623 0.66492563] [0.94390154 0.38058623 0.66492563] [0.05609846 0.61941377 0.66492563] [0.44390154 0.11941377 0.16492563] [0.55609846 0.88058623 0.16492563] [0.94390154 0.88058623 0.16492563] [0.05609846 0.11941377 0.16492563] [0.32874905 0.71544036 0.10098685] [0.67125095 0.28455964 0.10098685] [0.82874905 0.28455964 0.10098685] [0.17125095 0.71544036 0.10098685] [0.32874905 0.21544036 0.60098685] [0.67125095 0.78455964 0.60098685] [0.82874905 0.78455964 0.60098685] [0.17125095 0.21544036 0.60098685] [0.37997836 0.55855572 0.90369451] [0.62002164 0.44144428 0.90369451] [0.87997836 0.44144428 0.90369451] [0.12002164 0.55855572 0.90369451] [0.37997836 0.05855572 0.40369451] [0.62002164 0.94144428 0.40369451] [0.87997836 0.94144428 0.40369451] [0.12002164 0.05855572 0.40369451] [0.32309079 0.52020647 0.65123693] [0.67690921 0.47979353 0.65123693] [0.82309079 0.47979353 0.65123693] [0.17690921 0.52020647 0.65123693] [0.32309079 0.02020647 0.15123693] [0.67690921 0.97979353 0.15123693] [0.82309079 0.97979353 0.15123693] [0.17690921 0.02020647 0.15123693] [0.32769818 0.25377677 0.88148108] [0.67230182 0.74622323 0.88148108] [0.82769818 0.74622323 0.88148108] [0.17230182 0.25377677 0.88148108] [0.32769818 0.75377677 0.38148108] [0.67230182 0.24622323 0.38148108] [0.82769818 0.24622323 0.38148108] [0.17230182 0.75377677 0.38148108] [0.33935523 0.25535223 0.22805983] [0.66064477 0.74464777 0.22805983] [0.83935523 0.74464777 0.22805983] [0.16064477 0.25535223 0.22805983] [0.33935523 0.75535223 0.72805983] [0.66064477 0.24464777 0.72805983] [0.83935523 0.24464777 0.72805983] [0.16064477 0.75535223 0.72805983] [0.39113357 0.55081269 0.26902193] [0.60886643 0.44918731 0.26902193] [0.89113357 0.44918731 0.26902193] [0.10886643 0.55081269 0.26902193] [0.39113357 0.05081269 0.76902193] [0.60886643 0.94918731 0.76902193] [0.89113357 0.94918731 0.76902193] [0.10886643 0.05081269 0.76902193] [0.44050616 0.28393055 0.73275845] [0.55949384 0.71606945 0.73275845] [0.94050616 0.71606945 0.73275845] [0.05949384 0.28393055 0.73275845] [0.44050616 0.78393055 0.23275845] [0.55949384 0.21606945 0.23275845] [0.94050616 0.21606945 0.23275845] [0.05949384 0.78393055 0.23275845] [0.46006777 0.85215847 0.9627975 ] [0.53993223 0.14784153 0.9627975 ] [0.96006777 0.14784153 0.9627975 ] [0.03993223 0.85215847 0.9627975 ] [0.46006777 0.35215847 0.4627975 ] [0.53993223 0.64784153 0.4627975 ] [0.96006777 0.64784153 0.4627975 ] [0.03993223 0.35215847 0.4627975 ] [0.47567589 0.35583016 0.07249655] [0.52432411 0.64416984 0.07249655] [0.97567589 0.64416984 0.07249655] [0.02432411 0.35583016 0.07249655] [0.47567589 0.85583016 0.57249655] [0.52432411 0.14416984 0.57249655] [0.97567589 0.14416984 0.57249655] [0.02432411 0.85583016 0.57249655] [0.3704912 0.61446197 0.74052914] [0.6295088 0.38553803 0.74052914] [0.8704912 0.38553803 0.74052914] [0.1295088 0.61446197 0.74052914] [0.3704912 0.11446197 0.24052914] [0.6295088 0.88553803 0.24052914] [0.8704912 0.88553803 0.24052914] [0.1295088 0.11446197 0.24052914] [0.49634416 0.78744324 0.10129446] [0.50365584 0.21255676 0.10129446] [0.99634416 0.21255676 0.10129446] [0.00365584 0.78744324 0.10129446] [0.49634416 0.28744324 0.60129446] [0.50365584 0.71255676 0.60129446] [0.99634416 0.71255676 0.60129446] [0.00365584 0.28744324 0.60129446] [0.37252552 0.69973429 0.25097507] [0.62747448 0.30026571 0.25097507] [0.87252552 0.30026571 0.25097507] [0.12747448 0.69973429 0.25097507] [0.37252552 0.19973429 0.75097507] [0.62747448 0.80026571 0.75097507] [0.87252552 0.80026571 0.75097507] [0.12747448 0.19973429 0.75097507]] cellpar = Cell([20.544654031495703, 10.490535531179441, 9.171704567960417]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 -9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 -9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 7.52393860e-10 -2.66434235e-09] [ 0.00000000e+00 -7.52393860e-10 -2.66434235e-09] [ 0.00000000e+00 7.52393860e-10 -2.66434235e-09] [ 0.00000000e+00 -7.52393860e-10 -2.66434235e-09] [-6.11054619e-10 7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [-6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 7.14802424e-10 -1.03602154e-09] [-6.11054619e-10 7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [-6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 7.14802424e-10 -1.03602154e-09] [ 1.60071136e-09 2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [ 1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 2.25282292e-10 -9.87818074e-10] [ 1.60071136e-09 2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [ 1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 2.25282292e-10 -9.87818074e-10] [ 0.00000000e+00 2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 -2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 -2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 4.72853571e-10 -7.06570700e-12] [ 0.00000000e+00 -4.72853571e-10 -7.06570700e-12] [ 0.00000000e+00 4.72853571e-10 -7.06570700e-12] [ 0.00000000e+00 -4.72853571e-10 -7.06570700e-12] [ 2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 1.23234916e-09 -1.33013173e-09] [ 2.97935241e-10 1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [ 2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 1.23234916e-09 -1.33013173e-09] [ 2.97935241e-10 1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [ 0.00000000e+00 -2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 -2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 9.04493098e-10 8.63455125e-10] [ 0.00000000e+00 -9.04493098e-10 8.63455125e-10] [ 0.00000000e+00 9.04493098e-10 8.63455125e-10] [ 0.00000000e+00 -9.04493098e-10 8.63455125e-10] [ 3.15114772e-09 4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [ 3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 4.86833292e-10 -1.00849473e-09] [ 3.15114772e-09 4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [ 3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 4.86833292e-10 -1.00849473e-09] [ 5.91513685e-10 2.61248958e-10 1.30259541e-09] [-5.91513685e-10 -2.61248958e-10 1.30259541e-09] [ 5.91513685e-10 -2.61248958e-10 1.30259541e-09] [-5.91513685e-10 2.61248958e-10 1.30259541e-09] [ 5.91513685e-10 2.61248958e-10 1.30259541e-09] [-5.91513685e-10 -2.61248958e-10 1.30259541e-09] [ 5.91513685e-10 -2.61248958e-10 1.30259541e-09] [-5.91513685e-10 2.61248958e-10 1.30259541e-09] [ 3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 7.52693394e-10 -3.77309652e-10] [ 3.94948896e-09 7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [ 3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 7.52693394e-10 -3.77309652e-10] [ 3.94948896e-09 7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [ 1.52275259e-09 3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [ 1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 3.38536218e-10 -1.08820937e-10] [ 1.52275259e-09 3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [ 1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 3.38536218e-10 -1.08820937e-10] [ 1.62175534e-09 1.68635066e-09 4.09799082e-09] [-1.62175534e-09 -1.68635066e-09 4.09799082e-09] [ 1.62175534e-09 -1.68635066e-09 4.09799082e-09] [-1.62175534e-09 1.68635066e-09 4.09799082e-09] [ 1.62175534e-09 1.68635066e-09 4.09799082e-09] [-1.62175534e-09 -1.68635066e-09 4.09799082e-09] [ 1.62175534e-09 -1.68635066e-09 4.09799082e-09] [-1.62175534e-09 1.68635066e-09 4.09799082e-09] [ 1.92019958e-09 -2.26401356e-09 1.33126209e-09] [-1.92019958e-09 2.26401356e-09 1.33126209e-09] [ 1.92019958e-09 2.26401356e-09 1.33126209e-09] [-1.92019958e-09 -2.26401356e-09 1.33126209e-09] [ 1.92019958e-09 -2.26401356e-09 1.33126209e-09] [-1.92019958e-09 2.26401356e-09 1.33126209e-09] [ 1.92019958e-09 2.26401356e-09 1.33126209e-09] [-1.92019958e-09 -2.26401356e-09 1.33126209e-09] [-1.49736371e-11 2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 -2.79977760e-09 2.53156226e-10] [-1.49736371e-11 -2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 2.79977760e-09 2.53156226e-10] [-1.49736371e-11 2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 -2.79977760e-09 2.53156226e-10] [-1.49736371e-11 -2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 2.79977760e-09 2.53156226e-10] [ 1.62869786e-09 1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [ 1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 1.18124781e-09 -9.03328327e-11] [ 1.62869786e-09 1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [ 1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 1.18124781e-09 -9.03328327e-11] [ 9.70890977e-10 7.48625374e-10 9.57592491e-10] [-9.70890977e-10 -7.48625374e-10 9.57592491e-10] [ 9.70890977e-10 -7.48625374e-10 9.57592491e-10] [-9.70890977e-10 7.48625374e-10 9.57592491e-10] [ 9.70890977e-10 7.48625374e-10 9.57592491e-10] [-9.70890977e-10 -7.48625374e-10 9.57592491e-10] [ 9.70890977e-10 -7.48625374e-10 9.57592491e-10] [-9.70890977e-10 7.48625374e-10 9.57592491e-10] [ 7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 2.54371730e-09 -4.09271927e-10] [ 7.06497965e-10 2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [ 7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 2.54371730e-09 -4.09271927e-10] [ 7.06497965e-10 2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [-3.42316668e-09 2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [-3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 2.74889690e-09 -2.14802002e-09] [-3.42316668e-09 2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [-3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 2.74889690e-09 -2.14802002e-09] [-1.07910019e-09 -3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 3.19456633e-10 3.51914081e-09] [-1.07910019e-09 3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 -3.19456633e-10 3.51914081e-09] [-1.07910019e-09 -3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 3.19456633e-10 3.51914081e-09] [-1.07910019e-09 3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 -3.19456633e-10 3.51914081e-09] [-4.03652967e-10 -4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 4.11506503e-09 -2.98448719e-09] [-4.03652967e-10 4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 -4.11506503e-09 -2.98448719e-09] [-4.03652967e-10 -4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 4.11506503e-09 -2.98448719e-09] [-4.03652967e-10 4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 -4.11506503e-09 -2.98448719e-09]] stress = [ 4.45842078e-11 3.57266372e-11 -3.07209391e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.172515462176295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0