element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP24_1_16a_8a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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: ['2.8215', '4.2236399', '4.1878433', '89.1933', '83.3937', '84.6739', '0.2043295', '0.088942776', '0.57447236', '0.97819114', '0.35395728', '0.75737962', '0.04680046', '0.64753587', '0.21450843', '0.8027175', '0.22863735', '0.34421514', '0.33291893', '0.77471343', '0.62485469', '0.74138487', '0.75751151', '0.81546994', '0.3720041', '0.22221791', '0.1514872', '0.57197545', '0.1639884', '0.75055041', '0.47209035', '0.83577502', '0.23041548', '0.41954618', '0.2834376', '0.93638494', '0.59335149', '0.72603733', '0.038095454', '0.7236541', '0.94796845', '0.70319933', '0.391345', '0.047253492', '0.28581551', '0.23710695', '0.59096889', '0.90380192', '0.81236058', '0.39948492', '0.087101354', '0.87519661', '0.90170124', '0.40848631', '0.40494091', '0.92096678', '0.33754481', '0.67479818', '0.07296891', '0.647619', '0.34895939', '0.18381507', '0.28503095', '0.78757421', '0.81148042', '0.68868476', '0.54107124', '0.71048161', '0.17594135', '0.48227273', '0.29256365', '0.79812131', '0.70340176', '0.66291467', '0.91489766', '0.34989836', '0.32990743', '0.065612077'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2043295 0.08894278 0.57447236] [0.97819114 0.35395728 0.75737962] [0.04680046 0.64753587 0.21450843] [0.8027175 0.22863735 0.34421514] [0.33291893 0.77471343 0.62485469] [0.74138487 0.75751151 0.81546994] [0.3720041 0.22221791 0.1514872 ] [0.57197545 0.1639884 0.75055041] [0.47209035 0.83577502 0.23041548] [0.41954618 0.2834376 0.93638494] [0.59335149 0.72603733 0.03809545] [0.7236541 0.94796845 0.70319933] [0.391345 0.04725349 0.28581551] [0.23710695 0.59096889 0.90380192] [0.81236058 0.39948492 0.08710135] [0.87519661 0.90170124 0.40848631] [0.40494091 0.92096678 0.33754481] [0.67479818 0.07296891 0.647619 ] [0.34895939 0.18381507 0.28503095] [0.78757421 0.81148042 0.68868476] [0.54107124 0.71048161 0.17594135] [0.48227273 0.29256365 0.79812131] [0.70340176 0.66291467 0.91489766] [0.34989836 0.32990743 0.06561208]] spacegroup = 1 cell = [[2.8215, 0, 0], [1.1061855296112, 11.865548557655, 0], [1.3593879887205, 0.040348871060928, 11.737473845114]] ========================================= Step Time Energy fmax BFGS: 0 15:59:31 -174.928552 3.206643 BFGS: 1 15:59:31 -175.928430 1.353223 BFGS: 2 15:59:31 -176.182950 0.771943 BFGS: 3 15:59:32 -176.220696 0.762682 BFGS: 4 15:59:32 -176.252640 0.718526 BFGS: 5 15:59:32 -176.297091 0.637353 BFGS: 6 15:59:32 -176.338991 0.557539 BFGS: 7 15:59:32 -176.379548 0.501453 BFGS: 8 15:59:33 -176.416600 0.464129 BFGS: 9 15:59:33 -176.448435 0.402532 BFGS: 10 15:59:33 -176.474103 0.324376 BFGS: 11 15:59:33 -176.493461 0.305246 BFGS: 12 15:59:33 -176.507136 0.272585 BFGS: 13 15:59:33 -176.515872 0.218699 BFGS: 14 15:59:34 -176.522572 0.205813 BFGS: 15 15:59:34 -176.529570 0.130075 BFGS: 16 15:59:34 -176.532816 0.118220 BFGS: 17 15:59:34 -176.535030 0.089573 BFGS: 18 15:59:34 -176.536929 0.096759 BFGS: 19 15:59:35 -176.538558 0.092154 BFGS: 20 15:59:35 -176.539785 0.075309 BFGS: 21 15:59:35 -176.541057 0.098285 BFGS: 22 15:59:35 -176.542699 0.103113 BFGS: 23 15:59:35 -176.544582 0.090323 BFGS: 24 15:59:36 -176.546216 0.097811 BFGS: 25 15:59:36 -176.547371 0.091234 BFGS: 26 15:59:36 -176.548207 0.071110 BFGS: 27 15:59:36 -176.548839 0.052136 BFGS: 28 15:59:37 -176.549260 0.042021 BFGS: 29 15:59:37 -176.549574 0.035744 BFGS: 30 15:59:37 -176.549926 0.045087 BFGS: 31 15:59:37 -176.550362 0.050630 BFGS: 32 15:59:37 -176.550785 0.041098 BFGS: 33 15:59:37 -176.551096 0.033999 BFGS: 34 15:59:38 -176.551327 0.032544 BFGS: 35 15:59:38 -176.551562 0.031926 BFGS: 36 15:59:38 -176.551806 0.032059 BFGS: 37 15:59:38 -176.552003 0.025123 BFGS: 38 15:59:39 -176.552131 0.018968 BFGS: 39 15:59:39 -176.552217 0.017077 BFGS: 40 15:59:39 -176.552290 0.020664 BFGS: 41 15:59:39 -176.552361 0.019420 BFGS: 42 15:59:39 -176.552436 0.022362 BFGS: 43 15:59:39 -176.552522 0.023662 BFGS: 44 15:59:39 -176.552613 0.023909 BFGS: 45 15:59:40 -176.552701 0.026436 BFGS: 46 15:59:40 -176.552782 0.023153 BFGS: 47 15:59:40 -176.552864 0.018047 BFGS: 48 15:59:40 -176.552945 0.021148 BFGS: 49 15:59:40 -176.553012 0.015970 BFGS: 50 15:59:41 -176.553061 0.016328 BFGS: 51 15:59:41 -176.553101 0.012897 BFGS: 52 15:59:41 -176.553144 0.016248 BFGS: 53 15:59:41 -176.553188 0.016653 BFGS: 54 15:59:41 -176.553222 0.010389 BFGS: 55 15:59:41 -176.553247 0.009790 BFGS: 56 15:59:42 -176.553268 0.013164 BFGS: 57 15:59:42 -176.553292 0.014985 BFGS: 58 15:59:42 -176.553323 0.017230 BFGS: 59 15:59:42 -176.553366 0.023168 BFGS: 60 15:59:42 -176.553433 0.028298 BFGS: 61 15:59:42 -176.553536 0.029132 BFGS: 62 15:59:43 -176.553669 0.027103 BFGS: 63 15:59:43 -176.553793 0.027957 BFGS: 64 15:59:43 -176.553874 0.019033 BFGS: 65 15:59:43 -176.553916 0.017474 BFGS: 66 15:59:44 -176.553974 0.017439 BFGS: 67 15:59:44 -176.554047 0.020734 BFGS: 68 15:59:44 -176.554170 0.027723 BFGS: 69 15:59:44 -176.554328 0.029094 BFGS: 70 15:59:44 -176.554495 0.022345 BFGS: 71 15:59:45 -176.554661 0.023580 BFGS: 72 15:59:45 -176.554944 0.042339 BFGS: 73 15:59:45 -176.555307 0.057963 BFGS: 74 15:59:45 -176.556155 0.050888 BFGS: 75 15:59:45 -176.556991 0.047264 BFGS: 76 15:59:45 -176.557891 0.060495 BFGS: 77 15:59:45 -176.558525 0.072641 BFGS: 78 15:59:46 -176.559382 0.093271 BFGS: 79 15:59:46 -176.560499 0.112006 BFGS: 80 15:59:46 -176.561946 0.128888 BFGS: 81 15:59:46 -176.563532 0.145913 BFGS: 82 15:59:46 -176.564555 0.162151 BFGS: 83 15:59:46 -176.569100 0.164572 BFGS: 84 15:59:47 -176.578403 0.194468 BFGS: 85 15:59:47 -176.584713 0.213443 BFGS: 86 15:59:47 -176.589825 0.222516 BFGS: 87 15:59:47 -176.594372 0.223427 BFGS: 88 15:59:48 -176.598589 0.216374 BFGS: 89 15:59:48 -176.602582 0.201382 BFGS: 90 15:59:48 -176.606380 0.174727 BFGS: 91 15:59:48 -176.611227 0.121945 BFGS: 92 15:59:48 -176.617217 0.152647 BFGS: 93 15:59:49 -176.623689 0.175087 BFGS: 94 15:59:49 -176.629418 0.168430 BFGS: 95 15:59:49 -176.634346 0.175886 BFGS: 96 15:59:49 -176.638389 0.158737 BFGS: 97 15:59:49 -176.640482 0.130895 BFGS: 98 15:59:49 -176.643625 0.112302 BFGS: 99 15:59:50 -176.646445 0.101651 BFGS: 100 15:59:50 -176.648769 0.103601 BFGS: 101 15:59:50 -176.650121 0.078553 BFGS: 102 15:59:50 -176.650893 0.047411 BFGS: 103 15:59:50 -176.651332 0.042186 BFGS: 104 15:59:50 -176.651580 0.035049 BFGS: 105 15:59:51 -176.651714 0.024127 BFGS: 106 15:59:51 -176.651815 0.022774 BFGS: 107 15:59:51 -176.651926 0.022167 BFGS: 108 15:59:51 -176.652048 0.022220 BFGS: 109 15:59:51 -176.652157 0.021820 BFGS: 110 15:59:52 -176.652241 0.022011 BFGS: 111 15:59:52 -176.652305 0.017865 BFGS: 112 15:59:52 -176.652363 0.015428 BFGS: 113 15:59:52 -176.652420 0.018628 BFGS: 114 15:59:52 -176.652486 0.020402 BFGS: 115 15:59:52 -176.652566 0.019613 BFGS: 116 15:59:52 -176.652648 0.020099 BFGS: 117 15:59:53 -176.652708 0.016316 BFGS: 118 15:59:53 -176.652744 0.014789 BFGS: 119 15:59:53 -176.652774 0.015975 BFGS: 120 15:59:53 -176.652817 0.015305 BFGS: 121 15:59:53 -176.652883 0.015714 BFGS: 122 15:59:53 -176.652973 0.020245 BFGS: 123 15:59:53 -176.653063 0.019308 BFGS: 124 15:59:53 -176.653124 0.013397 BFGS: 125 15:59:54 -176.653154 0.010535 BFGS: 126 15:59:54 -176.653174 0.008946 BFGS: 127 15:59:54 -176.653197 0.010308 BFGS: 128 15:59:54 -176.653231 0.011138 BFGS: 129 15:59:54 -176.653278 0.012838 BFGS: 130 15:59:54 -176.653328 0.013704 BFGS: 131 15:59:55 -176.653367 0.012998 BFGS: 132 15:59:55 -176.653395 0.012378 BFGS: 133 15:59:55 -176.653423 0.014320 BFGS: 134 15:59:55 -176.653457 0.016098 BFGS: 135 15:59:55 -176.653496 0.015484 BFGS: 136 15:59:55 -176.653529 0.011633 BFGS: 137 15:59:56 -176.653550 0.007488 BFGS: 138 15:59:56 -176.653560 0.005756 BFGS: 139 15:59:56 -176.653565 0.004143 BFGS: 140 15:59:56 -176.653570 0.004551 BFGS: 141 15:59:57 -176.653576 0.007072 BFGS: 142 15:59:57 -176.653587 0.010033 BFGS: 143 15:59:57 -176.653609 0.013151 BFGS: 144 15:59:57 -176.653649 0.014835 BFGS: 145 15:59:57 -176.653709 0.018770 BFGS: 146 15:59:57 -176.653767 0.020650 BFGS: 147 15:59:57 -176.653807 0.016989 BFGS: 148 15:59:57 -176.653831 0.012094 BFGS: 149 15:59:58 -176.653849 0.013403 BFGS: 150 15:59:58 -176.653873 0.011346 BFGS: 151 15:59:58 -176.653895 0.011582 BFGS: 152 15:59:58 -176.653910 0.008812 BFGS: 153 15:59:58 -176.653917 0.004301 BFGS: 154 15:59:58 -176.653920 0.003156 BFGS: 155 15:59:58 -176.653922 0.002243 BFGS: 156 15:59:59 -176.653923 0.002564 BFGS: 157 15:59:59 -176.653925 0.003254 BFGS: 158 15:59:59 -176.653929 0.003969 BFGS: 159 15:59:59 -176.653934 0.004421 BFGS: 160 15:59:59 -176.653940 0.003775 BFGS: 161 15:59:59 -176.653944 0.002348 BFGS: 162 15:59:59 -176.653946 0.002676 BFGS: 163 16:00:00 -176.653947 0.003294 BFGS: 164 16:00:00 -176.653949 0.003455 BFGS: 165 16:00:00 -176.653952 0.002774 BFGS: 166 16:00:00 -176.653955 0.002139 BFGS: 167 16:00:00 -176.653956 0.002087 BFGS: 168 16:00:00 -176.653957 0.002174 BFGS: 169 16:00:00 -176.653958 0.002239 BFGS: 170 16:00:01 -176.653960 0.002290 BFGS: 171 16:00:01 -176.653965 0.003802 BFGS: 172 16:00:01 -176.653975 0.005748 BFGS: 173 16:00:01 -176.653986 0.007393 BFGS: 174 16:00:02 -176.653996 0.006670 BFGS: 175 16:00:02 -176.654002 0.005960 BFGS: 176 16:00:02 -176.654008 0.005633 BFGS: 177 16:00:02 -176.654016 0.005373 BFGS: 178 16:00:02 -176.654027 0.005224 BFGS: 179 16:00:02 -176.654034 0.003521 BFGS: 180 16:00:02 -176.654036 0.001567 BFGS: 181 16:00:03 -176.654036 0.001182 BFGS: 182 16:00:03 -176.654037 0.001392 BFGS: 183 16:00:03 -176.654037 0.001729 BFGS: 184 16:00:03 -176.654038 0.001761 BFGS: 185 16:00:03 -176.654038 0.001562 BFGS: 186 16:00:03 -176.654039 0.001205 BFGS: 187 16:00:04 -176.654039 0.001363 BFGS: 188 16:00:04 -176.654040 0.002075 BFGS: 189 16:00:04 -176.654041 0.003207 BFGS: 190 16:00:04 -176.654043 0.004970 BFGS: 191 16:00:05 -176.654050 0.007792 BFGS: 192 16:00:05 -176.654069 0.013015 BFGS: 193 16:00:05 -176.654142 0.027049 BFGS: 194 16:00:05 -176.654234 0.040514 BFGS: 195 16:00:05 -176.654416 0.052662 BFGS: 196 16:00:05 -176.654752 0.062897 BFGS: 197 16:00:06 -176.655291 0.071528 BFGS: 198 16:00:06 -176.656096 0.078782 BFGS: 199 16:00:06 -176.657210 0.084699 BFGS: 200 16:00:06 -176.658661 0.089920 BFGS: 201 16:00:06 -176.660493 0.094341 BFGS: 202 16:00:06 -176.662738 0.097539 BFGS: 203 16:00:06 -176.665427 0.100007 BFGS: 204 16:00:07 -176.668520 0.102510 BFGS: 205 16:00:07 -176.671711 0.106462 BFGS: 206 16:00:07 -176.674950 0.111148 BFGS: 207 16:00:07 -176.678325 0.116114 BFGS: 208 16:00:07 -176.681871 0.121084 BFGS: 209 16:00:08 -176.685592 0.125814 BFGS: 210 16:00:08 -176.689458 0.128979 BFGS: 211 16:00:08 -176.693457 0.132263 BFGS: 212 16:00:08 -176.697265 0.135197 BFGS: 213 16:00:08 -176.700782 0.136832 BFGS: 214 16:00:08 -176.703944 0.139579 BFGS: 215 16:00:08 -176.706764 0.141670 BFGS: 216 16:00:09 -176.709119 0.141125 BFGS: 217 16:00:09 -176.711023 0.137170 BFGS: 218 16:00:09 -176.712723 0.130759 BFGS: 219 16:00:09 -176.714468 0.122716 BFGS: 220 16:00:09 -176.715950 0.114943 BFGS: 221 16:00:09 -176.718135 0.089931 BFGS: 222 16:00:10 -176.724382 0.063125 BFGS: 223 16:00:10 -176.729703 0.076489 BFGS: 224 16:00:10 -176.732708 0.097293 BFGS: 225 16:00:10 -176.735052 0.101079 BFGS: 226 16:00:10 -176.736953 0.098263 BFGS: 227 16:00:10 -176.738520 0.090503 BFGS: 228 16:00:10 -176.739833 0.090939 BFGS: 229 16:00:11 -176.741067 0.086738 BFGS: 230 16:00:11 -176.742529 0.073372 BFGS: 231 16:00:11 -176.744313 0.048846 BFGS: 232 16:00:11 -176.746474 0.053269 BFGS: 233 16:00:11 -176.747565 0.059739 BFGS: 234 16:00:11 -176.748096 0.052509 BFGS: 235 16:00:11 -176.748422 0.041948 BFGS: 236 16:00:11 -176.749013 0.031221 BFGS: 237 16:00:12 -176.749717 0.031200 BFGS: 238 16:00:12 -176.750398 0.032313 BFGS: 239 16:00:12 -176.750884 0.037703 BFGS: 240 16:00:12 -176.751367 0.044404 BFGS: 241 16:00:12 -176.752074 0.050931 BFGS: 242 16:00:12 -176.753239 0.057740 BFGS: 243 16:00:12 -176.754853 0.060201 BFGS: 244 16:00:13 -176.756311 0.051223 BFGS: 245 16:00:13 -176.757042 0.025499 BFGS: 246 16:00:13 -176.757216 0.008322 BFGS: 247 16:00:13 -176.757245 0.003077 BFGS: 248 16:00:13 -176.757249 0.001358 BFGS: 249 16:00:13 -176.757250 0.000415 BFGS: 250 16:00:13 -176.757250 0.000131 BFGS: 251 16:00:13 -176.757250 0.000064 BFGS: 252 16:00:14 -176.757250 0.000023 BFGS: 253 16:00:14 -176.757250 0.000006 BFGS: 254 16:00:14 -176.757250 0.000002 BFGS: 255 16:00:14 -176.757250 0.000001 BFGS: 256 16:00:14 -176.757250 0.000000 BFGS: 257 16:00:14 -176.757250 0.000000 BFGS: 258 16:00:15 -176.757250 0.000000 BFGS: 259 16:00:15 -176.757250 0.000000 BFGS: 260 16:00:15 -176.757250 0.000000 Minimization converged after 260 steps. Maximum force component: 9.409899456943455e-09 eV/Angstrom Maximum stress component: 6.452938775646132e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.43183776 0.09493773 0.59347807] [0.25010023 0.34506808 0.7752156 ] [0.82222394 0.65120109 0.2030919 ] [0.68922859 0.21207273 0.33608724] [0.38309558 0.78419644 0.64222026] [0.70579113 0.76549451 0.8195247 ] [0.36653303 0.23077466 0.1587828 ] [0.76880216 0.16776363 0.75651368] [0.30352201 0.82850554 0.22179382] [0.58095617 0.28415237 0.94435966] [0.491368 0.7121168 0.03394784] [0.82217987 0.9533405 0.70313596] [0.2501443 0.04292867 0.27517154] [0.13296523 0.6024589 0.8923506 ] [0.93935894 0.39381026 0.0859569 ] [0.6404864 0.90133144 0.38482943] [0.20123508 0.91704561 0.32408075] [0.87108909 0.07922356 0.65422675] [0.24221902 0.17751953 0.28309681] [0.83010515 0.81874964 0.69521069] [0.35677714 0.70419152 0.1685387 ] [0.71554703 0.29207765 0.8097688 ] [0.61725106 0.66320758 0.90806477] [0.45507311 0.33306159 0.07024273]] cellpar = Cell([[2.8775895717770634, -0.13592304118508233, 0.17909235559588277], [0.564777904609476, 11.971744702471614, 0.011373683403358233], [2.1342331263090935, -0.11221891940759898, 12.141058495767714]]) forces = [[-6.18762577e-10 2.13326006e-09 2.34994941e-09] [ 4.07786837e-10 2.84510373e-10 -2.40834753e-09] [ 2.04842895e-09 2.78526854e-09 -8.38632627e-09] [-1.06088583e-09 -1.54697662e-09 5.24500303e-09] [ 1.11603693e-09 -1.88260727e-09 6.04180196e-11] [ 3.01400624e-09 -1.73145621e-09 -2.24259165e-09] [ 2.56681436e-11 -1.02735935e-09 -2.73134251e-09] [-1.73711980e-10 3.02329299e-10 -1.48722618e-09] [-8.22254084e-10 8.95773420e-11 3.23032459e-09] [ 5.98359861e-10 -5.94907859e-09 -1.60846061e-09] [-4.68602154e-10 -9.40989946e-09 1.40152528e-09] [ 5.45653260e-10 2.72460794e-09 1.28829446e-09] [ 5.15363253e-10 3.18447525e-09 -2.37249227e-09] [-4.11915989e-09 4.68541831e-09 5.58981962e-09] [-1.28225082e-09 -1.68128084e-10 7.12337706e-09] [-5.50339891e-10 -4.33450892e-09 -9.38555265e-10] [ 8.26148004e-10 1.13901534e-09 8.02189783e-10] [-5.06665054e-10 1.40031443e-09 1.51003849e-09] [ 1.28470557e-09 3.90323894e-09 -2.51597267e-09] [-1.00127828e-10 -1.10362726e-09 4.95589334e-10] [ 2.07805539e-10 1.09062667e-09 -1.22807600e-09] [-4.66828837e-10 -1.07531054e-09 -2.04422382e-09] [ 3.22294290e-10 2.57710858e-09 1.18460492e-09] [-7.42668401e-10 1.92920237e-09 -2.31752334e-09]] stress = [5.09753726e-11 3.07219489e-11 6.45293878e-11 3.05396435e-12 4.99458032e-12 9.84373754e-12] energy per atom = -7.364885400148296 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP24_1_16a_8a, while relaxed is A2B_tP24_83_2j2k_2j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.