element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP36_1_24a_12a 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', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2029', '0.99626205', '0.97546426', '81.0235', '81.8096', '111.5295', '0.34374528', '0.99602032', '0.77614801', '0.78881136', '0.77053989', '0.70147415', '0.93541725', '0.69318368', '0.46658703', '0.6947163', '0.92515016', '0.48308027', '0.18920172', '0.93709847', '0.28455709', '0.92578639', '0.19061704', '0.30085764', '0.014614409', '0.70135205', '0.16715655', '0.6819644', '0.015721574', '0.19189205', '0.89605887', '0.90292997', '0.2507981', '0.86986121', '0.52215252', '0.75014031', '0.53919995', '0.84121942', '0.77507747', '0.12040687', '0.10333034', '0.72943308', '0.1455525', '0.4893809', '0.22514287', '0.48233134', '0.16515782', '0.20147031', '0.0085589079', '0.31566519', '0.8008872', '0.82974651', '0.075752905', '0.6902728', '0.096189457', '0.81866732', '0.67292293', '0.089855662', '0.31238523', '0.50582191', '0.32017407', '0.091111809', '0.49055898', '0.96781271', '0.47376119', '0.01369389', '0.47516713', '0.96482118', '0.014792641', '0.23619773', '0.24575878', '0.26350276', '0.71476512', '0.25216001', '0.95626713', '0.2573297', '0.70631804', '0.96052925', '0.0089470428', '0.80840671', '0.29297487', '0.79967719', '0.0091046976', '0.30707324', '0.92290903', '0.70163428', '0.64795855', '0.71332266', '0.90349169', '0.66241852', '0.097396024', '0.59316825', '0.091102522', '0.58948222', '0.10027576', '0.090488242', '0.21970298', '0.0018054266', '0.66690965', '0.012212492', '0.20156693', '0.68082043', '0.30661476', '0.10982259', '0.31003537', '0.099190172', '0.30898777', '0.32377132', '0.4045415', '0.87806275', '0.88190789', '0.89105908', '0.39204733', '0.88074496'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.34374528 0.99602032 0.77614801] [0.78881136 0.77053989 0.70147415] [0.93541725 0.69318368 0.46658703] [0.6947163 0.92515016 0.48308027] [0.18920172 0.93709847 0.28455709] [0.92578639 0.19061704 0.30085764] [0.01461441 0.70135205 0.16715655] [0.6819644 0.01572157 0.19189205] [0.89605887 0.90292997 0.2507981 ] [0.86986121 0.52215252 0.75014031] [0.53919995 0.84121942 0.77507747] [0.12040687 0.10333034 0.72943308] [0.1455525 0.4893809 0.22514287] [0.48233134 0.16515782 0.20147031] [0.00855891 0.31566519 0.8008872 ] [0.82974651 0.0757529 0.6902728 ] [0.09618946 0.81866732 0.67292293] [0.08985566 0.31238523 0.50582191] [0.32017407 0.09111181 0.49055898] [0.96781271 0.47376119 0.01369389] [0.47516713 0.96482118 0.01479264] [0.23619773 0.24575878 0.26350276] [0.71476512 0.25216001 0.95626713] [0.2573297 0.70631804 0.96052925] [0.00894704 0.80840671 0.29297487] [0.79967719 0.0091047 0.30707324] [0.92290903 0.70163428 0.64795855] [0.71332266 0.90349169 0.66241852] [0.09739602 0.59316825 0.09110252] [0.58948222 0.10027576 0.09048824] [0.21970298 0.00180543 0.66690965] [0.01221249 0.20156693 0.68082043] [0.30661476 0.10982259 0.31003537] [0.09919017 0.30898777 0.32377132] [0.4045415 0.87806275 0.88190789] [0.89105908 0.39204733 0.88074496]] spacegroup = 1 cell = [[9.2029, 0, 0], [-3.3646581855687, 8.5288022338594, 0], [1.2789054331129, 2.0102841224013, 8.6551420005899]] ========================================= Step Time Energy fmax BFGS: 0 13:56:28 -55.722343 0.5358 BFGS: 1 13:56:28 -55.765868 0.4523 BFGS: 2 13:56:28 -55.854814 0.2640 BFGS: 3 13:56:28 -55.863223 0.2587 BFGS: 4 13:56:28 -55.900805 0.1620 BFGS: 5 13:56:28 -55.906026 0.1439 BFGS: 6 13:56:28 -55.912427 0.1148 BFGS: 7 13:56:28 -55.916612 0.1115 BFGS: 8 13:56:28 -55.920206 0.1071 BFGS: 9 13:56:29 -55.922404 0.1039 BFGS: 10 13:56:29 -55.926039 0.1049 BFGS: 11 13:56:29 -55.931159 0.1100 BFGS: 12 13:56:29 -55.937028 0.1212 BFGS: 13 13:56:29 -55.942292 0.1677 BFGS: 14 13:56:29 -55.948243 0.1824 BFGS: 15 13:56:29 -55.956313 0.1636 BFGS: 16 13:56:29 -55.964999 0.1560 BFGS: 17 13:56:29 -55.972737 0.1325 BFGS: 18 13:56:30 -55.977183 0.0942 BFGS: 19 13:56:30 -55.979455 0.0891 BFGS: 20 13:56:30 -55.982049 0.0682 BFGS: 21 13:56:30 -55.984386 0.0671 BFGS: 22 13:56:30 -55.986436 0.0718 BFGS: 23 13:56:30 -55.988243 0.0831 BFGS: 24 13:56:30 -55.990271 0.0775 BFGS: 25 13:56:30 -55.992254 0.0664 BFGS: 26 13:56:30 -55.993726 0.0621 BFGS: 27 13:56:30 -55.994693 0.0560 BFGS: 28 13:56:30 -55.995622 0.0536 BFGS: 29 13:56:30 -55.996797 0.0505 BFGS: 30 13:56:30 -55.997893 0.0500 BFGS: 31 13:56:30 -55.998575 0.0450 BFGS: 32 13:56:30 -55.998997 0.0429 BFGS: 33 13:56:31 -55.999417 0.0375 BFGS: 34 13:56:31 -55.999886 0.0294 BFGS: 35 13:56:31 -56.000274 0.0298 BFGS: 36 13:56:31 -56.000529 0.0305 BFGS: 37 13:56:31 -56.000736 0.0270 BFGS: 38 13:56:31 -56.000972 0.0267 BFGS: 39 13:56:31 -56.001228 0.0273 BFGS: 40 13:56:31 -56.001482 0.0287 BFGS: 41 13:56:31 -56.001749 0.0313 BFGS: 42 13:56:31 -56.002056 0.0344 BFGS: 43 13:56:31 -56.002367 0.0286 BFGS: 44 13:56:31 -56.002605 0.0227 BFGS: 45 13:56:31 -56.002770 0.0209 BFGS: 46 13:56:31 -56.002915 0.0178 BFGS: 47 13:56:31 -56.003067 0.0197 BFGS: 48 13:56:31 -56.003208 0.0233 BFGS: 49 13:56:32 -56.003339 0.0237 BFGS: 50 13:56:32 -56.003491 0.0203 BFGS: 51 13:56:32 -56.003685 0.0207 BFGS: 52 13:56:32 -56.003880 0.0193 BFGS: 53 13:56:32 -56.004016 0.0183 BFGS: 54 13:56:32 -56.004103 0.0170 BFGS: 55 13:56:32 -56.004188 0.0160 BFGS: 56 13:56:33 -56.004290 0.0167 BFGS: 57 13:56:33 -56.004383 0.0170 BFGS: 58 13:56:33 -56.004453 0.0165 BFGS: 59 13:56:33 -56.004516 0.0176 BFGS: 60 13:56:33 -56.004593 0.0153 BFGS: 61 13:56:33 -56.004679 0.0184 BFGS: 62 13:56:33 -56.004751 0.0174 BFGS: 63 13:56:33 -56.004809 0.0140 BFGS: 64 13:56:33 -56.004870 0.0134 BFGS: 65 13:56:33 -56.004942 0.0133 BFGS: 66 13:56:34 -56.005008 0.0135 BFGS: 67 13:56:34 -56.005052 0.0124 BFGS: 68 13:56:34 -56.005082 0.0100 BFGS: 69 13:56:34 -56.005111 0.0094 BFGS: 70 13:56:34 -56.005140 0.0081 BFGS: 71 13:56:34 -56.005161 0.0064 BFGS: 72 13:56:34 -56.005178 0.0066 BFGS: 73 13:56:34 -56.005195 0.0070 BFGS: 74 13:56:34 -56.005215 0.0077 BFGS: 75 13:56:35 -56.005236 0.0079 BFGS: 76 13:56:35 -56.005256 0.0073 BFGS: 77 13:56:35 -56.005279 0.0073 BFGS: 78 13:56:35 -56.005308 0.0083 BFGS: 79 13:56:35 -56.005341 0.0086 BFGS: 80 13:56:35 -56.005369 0.0076 BFGS: 81 13:56:36 -56.005391 0.0070 BFGS: 82 13:56:36 -56.005416 0.0077 BFGS: 83 13:56:36 -56.005447 0.0089 BFGS: 84 13:56:36 -56.005482 0.0101 BFGS: 85 13:56:36 -56.005517 0.0108 BFGS: 86 13:56:36 -56.005553 0.0107 BFGS: 87 13:56:36 -56.005594 0.0091 BFGS: 88 13:56:36 -56.005637 0.0106 BFGS: 89 13:56:37 -56.005671 0.0105 BFGS: 90 13:56:37 -56.005698 0.0093 BFGS: 91 13:56:37 -56.005724 0.0084 BFGS: 92 13:56:37 -56.005752 0.0097 BFGS: 93 13:56:37 -56.005779 0.0079 BFGS: 94 13:56:37 -56.005800 0.0074 BFGS: 95 13:56:37 -56.005818 0.0083 BFGS: 96 13:56:37 -56.005837 0.0074 BFGS: 97 13:56:37 -56.005856 0.0062 BFGS: 98 13:56:38 -56.005871 0.0066 BFGS: 99 13:56:38 -56.005884 0.0067 BFGS: 100 13:56:38 -56.005897 0.0064 BFGS: 101 13:56:38 -56.005912 0.0066 BFGS: 102 13:56:38 -56.005924 0.0053 BFGS: 103 13:56:38 -56.005931 0.0043 BFGS: 104 13:56:38 -56.005937 0.0040 BFGS: 105 13:56:38 -56.005943 0.0040 BFGS: 106 13:56:38 -56.005948 0.0037 BFGS: 107 13:56:38 -56.005954 0.0041 BFGS: 108 13:56:39 -56.005959 0.0041 BFGS: 109 13:56:39 -56.005964 0.0045 BFGS: 110 13:56:39 -56.005970 0.0038 BFGS: 111 13:56:39 -56.005975 0.0031 BFGS: 112 13:56:39 -56.005978 0.0038 BFGS: 113 13:56:39 -56.005982 0.0038 BFGS: 114 13:56:39 -56.005987 0.0034 BFGS: 115 13:56:39 -56.005991 0.0032 BFGS: 116 13:56:39 -56.005995 0.0029 BFGS: 117 13:56:39 -56.005998 0.0033 BFGS: 118 13:56:39 -56.006002 0.0034 BFGS: 119 13:56:39 -56.006006 0.0031 BFGS: 120 13:56:39 -56.006009 0.0027 BFGS: 121 13:56:40 -56.006011 0.0025 BFGS: 122 13:56:40 -56.006014 0.0031 BFGS: 123 13:56:40 -56.006019 0.0040 BFGS: 124 13:56:40 -56.006025 0.0043 BFGS: 125 13:56:40 -56.006030 0.0042 BFGS: 126 13:56:40 -56.006035 0.0037 BFGS: 127 13:56:40 -56.006041 0.0044 BFGS: 128 13:56:40 -56.006048 0.0050 BFGS: 129 13:56:40 -56.006058 0.0043 BFGS: 130 13:56:40 -56.006066 0.0047 BFGS: 131 13:56:41 -56.006074 0.0050 BFGS: 132 13:56:41 -56.006082 0.0054 BFGS: 133 13:56:41 -56.006092 0.0054 BFGS: 134 13:56:41 -56.006101 0.0050 BFGS: 135 13:56:41 -56.006110 0.0061 BFGS: 136 13:56:41 -56.006119 0.0058 BFGS: 137 13:56:41 -56.006129 0.0054 BFGS: 138 13:56:41 -56.006140 0.0062 BFGS: 139 13:56:41 -56.006150 0.0061 BFGS: 140 13:56:42 -56.006158 0.0049 BFGS: 141 13:56:42 -56.006167 0.0056 BFGS: 142 13:56:42 -56.006176 0.0055 BFGS: 143 13:56:42 -56.006184 0.0058 BFGS: 144 13:56:42 -56.006191 0.0052 BFGS: 145 13:56:42 -56.006199 0.0049 BFGS: 146 13:56:42 -56.006209 0.0052 BFGS: 147 13:56:42 -56.006218 0.0045 BFGS: 148 13:56:42 -56.006225 0.0044 BFGS: 149 13:56:42 -56.006229 0.0035 BFGS: 150 13:56:42 -56.006233 0.0031 BFGS: 151 13:56:42 -56.006237 0.0027 BFGS: 152 13:56:42 -56.006240 0.0025 BFGS: 153 13:56:42 -56.006242 0.0028 BFGS: 154 13:56:43 -56.006245 0.0031 BFGS: 155 13:56:43 -56.006247 0.0025 BFGS: 156 13:56:43 -56.006249 0.0025 BFGS: 157 13:56:43 -56.006251 0.0024 BFGS: 158 13:56:43 -56.006252 0.0025 BFGS: 159 13:56:43 -56.006255 0.0032 BFGS: 160 13:56:43 -56.006258 0.0031 BFGS: 161 13:56:43 -56.006262 0.0031 BFGS: 162 13:56:43 -56.006266 0.0031 BFGS: 163 13:56:43 -56.006269 0.0034 BFGS: 164 13:56:43 -56.006274 0.0033 BFGS: 165 13:56:44 -56.006280 0.0042 BFGS: 166 13:56:44 -56.006287 0.0047 BFGS: 167 13:56:44 -56.006294 0.0047 BFGS: 168 13:56:44 -56.006301 0.0047 BFGS: 169 13:56:44 -56.006309 0.0055 BFGS: 170 13:56:44 -56.006317 0.0052 BFGS: 171 13:56:44 -56.006324 0.0043 BFGS: 172 13:56:44 -56.006332 0.0048 BFGS: 173 13:56:44 -56.006343 0.0062 BFGS: 174 13:56:44 -56.006356 0.0064 BFGS: 175 13:56:44 -56.006367 0.0060 BFGS: 176 13:56:44 -56.006376 0.0054 BFGS: 177 13:56:45 -56.006384 0.0057 BFGS: 178 13:56:45 -56.006392 0.0063 BFGS: 179 13:56:45 -56.006401 0.0059 BFGS: 180 13:56:45 -56.006408 0.0051 BFGS: 181 13:56:45 -56.006413 0.0041 BFGS: 182 13:56:45 -56.006419 0.0043 BFGS: 183 13:56:45 -56.006426 0.0041 BFGS: 184 13:56:45 -56.006432 0.0032 BFGS: 185 13:56:46 -56.006436 0.0034 BFGS: 186 13:56:46 -56.006439 0.0032 BFGS: 187 13:56:46 -56.006443 0.0031 BFGS: 188 13:56:46 -56.006447 0.0037 BFGS: 189 13:56:46 -56.006450 0.0033 BFGS: 190 13:56:46 -56.006453 0.0030 BFGS: 191 13:56:46 -56.006455 0.0027 BFGS: 192 13:56:47 -56.006458 0.0019 BFGS: 193 13:56:47 -56.006459 0.0020 BFGS: 194 13:56:47 -56.006461 0.0021 BFGS: 195 13:56:47 -56.006463 0.0020 BFGS: 196 13:56:47 -56.006465 0.0024 BFGS: 197 13:56:47 -56.006468 0.0026 BFGS: 198 13:56:47 -56.006470 0.0028 BFGS: 199 13:56:47 -56.006472 0.0028 BFGS: 200 13:56:47 -56.006474 0.0026 BFGS: 201 13:56:48 -56.006476 0.0022 BFGS: 202 13:56:48 -56.006479 0.0022 BFGS: 203 13:56:48 -56.006480 0.0024 BFGS: 204 13:56:48 -56.006482 0.0025 BFGS: 205 13:56:48 -56.006483 0.0023 BFGS: 206 13:56:48 -56.006485 0.0019 BFGS: 207 13:56:48 -56.006486 0.0019 BFGS: 208 13:56:49 -56.006487 0.0017 BFGS: 209 13:56:49 -56.006488 0.0016 BFGS: 210 13:56:49 -56.006489 0.0015 BFGS: 211 13:56:49 -56.006490 0.0020 BFGS: 212 13:56:49 -56.006492 0.0025 BFGS: 213 13:56:49 -56.006493 0.0023 BFGS: 214 13:56:49 -56.006495 0.0020 BFGS: 215 13:56:49 -56.006497 0.0021 BFGS: 216 13:56:49 -56.006499 0.0018 BFGS: 217 13:56:49 -56.006500 0.0019 BFGS: 218 13:56:49 -56.006501 0.0016 BFGS: 219 13:56:50 -56.006502 0.0014 BFGS: 220 13:56:50 -56.006503 0.0016 BFGS: 221 13:56:50 -56.006504 0.0019 BFGS: 222 13:56:50 -56.006505 0.0018 BFGS: 223 13:56:50 -56.006506 0.0014 BFGS: 224 13:56:50 -56.006507 0.0015 BFGS: 225 13:56:50 -56.006507 0.0014 BFGS: 226 13:56:50 -56.006508 0.0015 BFGS: 227 13:56:51 -56.006508 0.0013 BFGS: 228 13:56:51 -56.006509 0.0012 BFGS: 229 13:56:51 -56.006510 0.0013 BFGS: 230 13:56:51 -56.006510 0.0012 BFGS: 231 13:56:51 -56.006511 0.0014 BFGS: 232 13:56:51 -56.006512 0.0012 BFGS: 233 13:56:52 -56.006513 0.0014 BFGS: 234 13:56:52 -56.006514 0.0019 BFGS: 235 13:56:52 -56.006514 0.0020 BFGS: 236 13:56:52 -56.006515 0.0016 BFGS: 237 13:56:52 -56.006517 0.0016 BFGS: 238 13:56:52 -56.006518 0.0014 BFGS: 239 13:56:52 -56.006519 0.0014 BFGS: 240 13:56:52 -56.006519 0.0013 BFGS: 241 13:56:52 -56.006520 0.0012 BFGS: 242 13:56:53 -56.006521 0.0012 BFGS: 243 13:56:53 -56.006522 0.0014 BFGS: 244 13:56:53 -56.006522 0.0014 BFGS: 245 13:56:53 -56.006523 0.0011 BFGS: 246 13:56:53 -56.006523 0.0008 BFGS: 247 13:56:53 -56.006523 0.0006 BFGS: 248 13:56:53 -56.006523 0.0005 BFGS: 249 13:56:54 -56.006524 0.0005 BFGS: 250 13:56:54 -56.006524 0.0004 BFGS: 251 13:56:54 -56.006524 0.0004 BFGS: 252 13:56:54 -56.006524 0.0005 BFGS: 253 13:56:54 -56.006524 0.0005 BFGS: 254 13:56:54 -56.006524 0.0004 BFGS: 255 13:56:54 -56.006524 0.0004 BFGS: 256 13:56:54 -56.006524 0.0003 BFGS: 257 13:56:55 -56.006524 0.0003 BFGS: 258 13:56:55 -56.006524 0.0002 BFGS: 259 13:56:55 -56.006524 0.0002 BFGS: 260 13:56:55 -56.006524 0.0002 BFGS: 261 13:56:55 -56.006524 0.0003 BFGS: 262 13:56:55 -56.006524 0.0004 BFGS: 263 13:56:55 -56.006524 0.0004 BFGS: 264 13:56:55 -56.006524 0.0003 BFGS: 265 13:56:55 -56.006525 0.0003 BFGS: 266 13:56:55 -56.006525 0.0003 BFGS: 267 13:56:55 -56.006525 0.0002 BFGS: 268 13:56:56 -56.006525 0.0002 BFGS: 269 13:56:56 -56.006525 0.0002 BFGS: 270 13:56:56 -56.006525 0.0002 BFGS: 271 13:56:56 -56.006525 0.0002 BFGS: 272 13:56:56 -56.006525 0.0001 BFGS: 273 13:56:56 -56.006525 0.0002 BFGS: 274 13:56:56 -56.006525 0.0002 BFGS: 275 13:56:56 -56.006525 0.0003 BFGS: 276 13:56:56 -56.006525 0.0003 BFGS: 277 13:56:56 -56.006525 0.0003 BFGS: 278 13:56:56 -56.006525 0.0002 BFGS: 279 13:56:56 -56.006525 0.0002 BFGS: 280 13:56:56 -56.006525 0.0002 BFGS: 281 13:56:57 -56.006525 0.0002 BFGS: 282 13:56:57 -56.006525 0.0002 BFGS: 283 13:56:57 -56.006525 0.0002 BFGS: 284 13:56:57 -56.006525 0.0001 BFGS: 285 13:56:57 -56.006525 0.0001 BFGS: 286 13:56:57 -56.006525 0.0001 BFGS: 287 13:56:57 -56.006525 0.0001 BFGS: 288 13:56:57 -56.006525 0.0001 BFGS: 289 13:56:57 -56.006525 0.0001 BFGS: 290 13:56:57 -56.006525 0.0001 BFGS: 291 13:56:57 -56.006525 0.0001 BFGS: 292 13:56:57 -56.006525 0.0001 BFGS: 293 13:56:58 -56.006525 0.0001 BFGS: 294 13:56:58 -56.006525 0.0000 BFGS: 295 13:56:58 -56.006525 0.0000 BFGS: 296 13:56:58 -56.006525 0.0000 BFGS: 297 13:56:58 -56.006525 0.0000 BFGS: 298 13:56:58 -56.006525 0.0000 BFGS: 299 13:56:58 -56.006525 0.0000 BFGS: 300 13:56:58 -56.006525 0.0000 BFGS: 301 13:56:58 -56.006525 0.0000 BFGS: 302 13:56:58 -56.006525 0.0000 BFGS: 303 13:56:58 -56.006525 0.0000 BFGS: 304 13:56:58 -56.006525 0.0000 BFGS: 305 13:56:59 -56.006525 0.0000 BFGS: 306 13:56:59 -56.006525 0.0000 BFGS: 307 13:56:59 -56.006525 0.0000 BFGS: 308 13:56:59 -56.006525 0.0000 BFGS: 309 13:56:59 -56.006525 0.0000 BFGS: 310 13:56:59 -56.006525 0.0000 BFGS: 311 13:56:59 -56.006525 0.0000 BFGS: 312 13:56:59 -56.006525 0.0000 BFGS: 313 13:56:59 -56.006525 0.0000 BFGS: 314 13:57:00 -56.006525 0.0000 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BFGS: 558 13:57:18 -56.006525 0.0000 BFGS: 559 13:57:18 -56.006525 0.0000 BFGS: 560 13:57:18 -56.006525 0.0000 BFGS: 561 13:57:18 -56.006525 0.0000 BFGS: 562 13:57:18 -56.006525 0.0000 BFGS: 563 13:57:18 -56.006525 0.0000 BFGS: 564 13:57:18 -56.006525 0.0000 BFGS: 565 13:57:18 -56.006525 0.0000 BFGS: 566 13:57:19 -56.006525 0.0000 BFGS: 567 13:57:19 -56.006525 0.0000 BFGS: 568 13:57:19 -56.006525 0.0000 BFGS: 569 13:57:19 -56.006525 0.0000 BFGS: 570 13:57:19 -56.006525 0.0000 BFGS: 571 13:57:19 -56.006525 0.0000 BFGS: 572 13:57:19 -56.006525 0.0000 Minimization converged after 572 steps. Maximum force component: 9.930255703276291e-09 eV/Angstrom Maximum stress component: 3.7798843447689275e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33384214 0.99816587 0.78850799] [0.78671406 0.7819949 0.70299609] [0.93453496 0.70039873 0.47445545] [0.7051179 0.92981579 0.47445545] [0.19513857 0.92973746 0.2940595 ] [0.93445663 0.1904194 0.2940595 ] [0.01769123 0.69275845 0.17683773] [0.69747762 0.01297206 0.17683773] [0.91135581 0.90663664 0.25114638] [0.85587459 0.52813209 0.76272207] [0.53285126 0.85115542 0.76272207] [0.1139891 0.10926993 0.72701936] [0.15554736 0.48486301 0.21233098] [0.48958218 0.1508282 0.21233098] [0.00288504 0.32912297 0.78850799] [0.82830238 0.08452841 0.68152979] [0.08924757 0.82358321 0.68152978] [0.0930624 0.31197986 0.49859646] [0.31669903 0.08834324 0.49859646] [0.95571343 0.46507891 0.02226602] [0.46979808 0.95099427 0.02226602] [0.24054753 0.23582836 0.26624658] [0.70906502 0.24333669 0.95105135] [0.24805586 0.70434586 0.95105135] [0.01484517 0.80548548 0.29892591] [0.81020465 0.010126 0.29892591] [0.91680558 0.7069226 0.65609001] [0.71164176 0.91208642 0.65609001] [0.09684447 0.58815637 0.09058551] [0.59287554 0.0921253 0.09058551] [0.21444208 0.00587425 0.67496492] [0.01059342 0.20972292 0.67496492] [0.31246236 0.10319104 0.31685185] [0.10791021 0.3077432 0.31685185] [0.39877076 0.87885509 0.88115527] [0.88357425 0.39405159 0.88115527]] cellpar = Cell([[9.05779339616014, -0.02608805661324975, 0.02999801571376372], [-3.335866463044485, 8.421142082759674, -0.03953019855897197], [1.2813237939179938, 1.9499367131689946, 8.504071457894666]]) forces = [[ 2.59710620e-09 3.63882113e-09 -1.10940114e-09] [-1.12186688e-09 -3.87111855e-09 -8.51930439e-10] [ 7.76949438e-09 7.87783656e-10 8.45145299e-10] [-2.26095462e-10 -5.46425903e-09 -3.51616114e-10] [ 1.73931097e-09 -1.69857319e-09 -2.98045099e-09] [-2.51853534e-09 1.95948071e-09 7.00210590e-09] [-2.53809168e-09 5.97554099e-10 -3.10766257e-09] [ 1.50790585e-09 2.64517917e-09 -4.86786079e-10] [ 2.24837734e-09 2.83036889e-09 7.57085707e-10] [-4.91074385e-10 -1.33605747e-09 9.42807713e-10] [ 7.55476647e-10 7.24942168e-10 4.25680324e-10] [ 1.37500091e-09 3.36516054e-09 1.28554836e-09] [-1.70754459e-09 1.70328754e-09 -1.14088880e-09] [-7.44386523e-10 2.00693157e-10 1.85460512e-09] [-3.43574316e-09 -1.61560941e-09 -2.15550639e-09] [ 2.34249565e-09 -2.96548337e-09 -5.78497139e-09] [-6.63153773e-10 1.82358369e-09 9.93025570e-09] [ 4.05730722e-09 1.60497529e-09 -1.03084069e-09] [-3.17428410e-09 -2.21787996e-09 1.03050529e-09] [ 2.23355082e-09 -2.13610968e-09 -2.29880177e-09] [ 7.39075558e-11 3.95522247e-10 1.30298050e-09] [-3.13832297e-09 -1.95423503e-09 -1.42228027e-09] [-2.49280913e-09 3.58412207e-10 8.99147457e-10] [-1.65247331e-09 1.83866461e-09 -2.81805980e-09] [ 1.82256733e-09 1.29094451e-10 -3.86990098e-10] [-4.86756464e-10 5.42798289e-10 8.72859579e-10] [ 1.91689162e-09 3.66909002e-11 1.98481561e-09] [ 5.28642948e-10 -3.04120848e-09 -1.18407560e-09] [-1.19417933e-09 7.76659092e-10 -2.27572685e-09] [-7.31911353e-10 5.70137293e-10 1.29766008e-09] [-4.17822499e-10 1.62522567e-09 1.80455739e-09] [-1.68627843e-10 -1.26286268e-09 -1.59835972e-09] [-1.75600527e-09 -1.21071601e-09 5.14420790e-10] [-8.53071805e-10 1.30165650e-09 -2.06120037e-10] [ 9.82882047e-10 2.04325115e-09 -8.60177067e-10] [-2.43816244e-09 -2.72583233e-09 -6.99534504e-10]] stress = [ 5.44720694e-12 -3.77988434e-11 -2.19688836e-11 6.27047916e-12 -2.47726143e-11 8.03672856e-12] energy per atom = -1.55573680176776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_mC72_8_4a10b_6b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.