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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 14:55:36 -240.492961 1.0153 BFGS: 1 14:55:36 -240.600579 0.9157 BFGS: 2 14:55:36 -240.681720 0.5222 BFGS: 3 14:55:36 -240.741912 0.4266 BFGS: 4 14:55:36 -240.768081 0.3138 BFGS: 5 14:55:36 -240.789631 0.2990 BFGS: 6 14:55:36 -240.814376 0.3110 BFGS: 7 14:55:36 -240.837216 0.3218 BFGS: 8 14:55:36 -240.856270 0.2437 BFGS: 9 14:55:36 -240.872602 0.2387 BFGS: 10 14:55:36 -240.886428 0.2351 BFGS: 11 14:55:36 -240.897161 0.1692 BFGS: 12 14:55:36 -240.905376 0.1465 BFGS: 13 14:55:36 -240.912136 0.1271 BFGS: 14 14:55:36 -240.917719 0.1530 BFGS: 15 14:55:36 -240.922787 0.1769 BFGS: 16 14:55:36 -240.927133 0.1389 BFGS: 17 14:55:36 -240.930683 0.0915 BFGS: 18 14:55:36 -240.932922 0.0815 BFGS: 19 14:55:36 -240.934191 0.0725 BFGS: 20 14:55:36 -240.935236 0.0647 BFGS: 21 14:55:36 -240.936549 0.0706 BFGS: 22 14:55:36 -240.938051 0.0818 BFGS: 23 14:55:36 -240.939400 0.0660 BFGS: 24 14:55:36 -240.940483 0.0588 BFGS: 25 14:55:36 -240.941568 0.0623 BFGS: 26 14:55:36 -240.942888 0.0616 BFGS: 27 14:55:36 -240.944294 0.0762 BFGS: 28 14:55:36 -240.945467 0.0813 BFGS: 29 14:55:36 -240.946426 0.0683 BFGS: 30 14:55:36 -240.947375 0.0601 BFGS: 31 14:55:36 -240.948377 0.0572 BFGS: 32 14:55:36 -240.949247 0.0553 BFGS: 33 14:55:36 -240.949888 0.0541 BFGS: 34 14:55:36 -240.950428 0.0443 BFGS: 35 14:55:36 -240.951017 0.0537 BFGS: 36 14:55:36 -240.951613 0.0473 BFGS: 37 14:55:36 -240.952082 0.0336 BFGS: 38 14:55:36 -240.952425 0.0341 BFGS: 39 14:55:36 -240.952741 0.0317 BFGS: 40 14:55:36 -240.953069 0.0304 BFGS: 41 14:55:36 -240.953371 0.0287 BFGS: 42 14:55:36 -240.953636 0.0285 BFGS: 43 14:55:36 -240.953922 0.0361 BFGS: 44 14:55:36 -240.954291 0.0373 BFGS: 45 14:55:36 -240.954714 0.0418 BFGS: 46 14:55:36 -240.955090 0.0394 BFGS: 47 14:55:36 -240.955387 0.0431 BFGS: 48 14:55:36 -240.955672 0.0359 BFGS: 49 14:55:36 -240.956001 0.0299 BFGS: 50 14:55:36 -240.956340 0.0389 BFGS: 51 14:55:36 -240.956640 0.0367 BFGS: 52 14:55:36 -240.956930 0.0398 BFGS: 53 14:55:36 -240.957294 0.0470 BFGS: 54 14:55:36 -240.957770 0.0421 BFGS: 55 14:55:36 -240.958245 0.0388 BFGS: 56 14:55:36 -240.958581 0.0312 BFGS: 57 14:55:36 -240.958794 0.0254 BFGS: 58 14:55:36 -240.958969 0.0235 BFGS: 59 14:55:36 -240.959154 0.0285 BFGS: 60 14:55:36 -240.959332 0.0263 BFGS: 61 14:55:36 -240.959484 0.0231 BFGS: 62 14:55:36 -240.959616 0.0193 BFGS: 63 14:55:37 -240.959737 0.0200 BFGS: 64 14:55:37 -240.959852 0.0186 BFGS: 65 14:55:37 -240.959957 0.0158 BFGS: 66 14:55:37 -240.960047 0.0151 BFGS: 67 14:55:37 -240.960117 0.0142 BFGS: 68 14:55:37 -240.960169 0.0133 BFGS: 69 14:55:37 -240.960221 0.0143 BFGS: 70 14:55:37 -240.960287 0.0206 BFGS: 71 14:55:37 -240.960374 0.0223 BFGS: 72 14:55:37 -240.960465 0.0185 BFGS: 73 14:55:37 -240.960543 0.0156 BFGS: 74 14:55:37 -240.960616 0.0172 BFGS: 75 14:55:37 -240.960704 0.0235 BFGS: 76 14:55:37 -240.960806 0.0247 BFGS: 77 14:55:37 -240.960894 0.0189 BFGS: 78 14:55:37 -240.960957 0.0138 BFGS: 79 14:55:37 -240.961016 0.0146 BFGS: 80 14:55:37 -240.961099 0.0191 BFGS: 81 14:55:37 -240.961213 0.0195 BFGS: 82 14:55:37 -240.961336 0.0222 BFGS: 83 14:55:37 -240.961448 0.0224 BFGS: 84 14:55:37 -240.961551 0.0215 BFGS: 85 14:55:37 -240.961656 0.0184 BFGS: 86 14:55:37 -240.961754 0.0175 BFGS: 87 14:55:37 -240.961831 0.0122 BFGS: 88 14:55:37 -240.961888 0.0126 BFGS: 89 14:55:37 -240.961938 0.0137 BFGS: 90 14:55:37 -240.961985 0.0122 BFGS: 91 14:55:37 -240.962025 0.0113 BFGS: 92 14:55:37 -240.962058 0.0102 BFGS: 93 14:55:37 -240.962091 0.0092 BFGS: 94 14:55:37 -240.962125 0.0089 BFGS: 95 14:55:37 -240.962158 0.0102 BFGS: 96 14:55:37 -240.962187 0.0100 BFGS: 97 14:55:37 -240.962216 0.0106 BFGS: 98 14:55:37 -240.962247 0.0105 BFGS: 99 14:55:37 -240.962279 0.0099 BFGS: 100 14:55:37 -240.962315 0.0128 BFGS: 101 14:55:37 -240.962359 0.0138 BFGS: 102 14:55:37 -240.962417 0.0162 BFGS: 103 14:55:37 -240.962489 0.0176 BFGS: 104 14:55:37 -240.962560 0.0156 BFGS: 105 14:55:37 -240.962614 0.0132 BFGS: 106 14:55:37 -240.962653 0.0110 BFGS: 107 14:55:37 -240.962685 0.0110 BFGS: 108 14:55:37 -240.962713 0.0101 BFGS: 109 14:55:37 -240.962741 0.0118 BFGS: 110 14:55:37 -240.962771 0.0118 BFGS: 111 14:55:37 -240.962805 0.0120 BFGS: 112 14:55:37 -240.962843 0.0118 BFGS: 113 14:55:37 -240.962878 0.0100 BFGS: 114 14:55:37 -240.962906 0.0091 BFGS: 115 14:55:37 -240.962927 0.0078 BFGS: 116 14:55:37 -240.962944 0.0055 BFGS: 117 14:55:37 -240.962958 0.0063 BFGS: 118 14:55:37 -240.962970 0.0056 BFGS: 119 14:55:37 -240.962981 0.0051 BFGS: 120 14:55:37 -240.962990 0.0050 BFGS: 121 14:55:37 -240.963000 0.0054 BFGS: 122 14:55:37 -240.963011 0.0068 BFGS: 123 14:55:37 -240.963024 0.0073 BFGS: 124 14:55:37 -240.963037 0.0057 BFGS: 125 14:55:37 -240.963046 0.0053 BFGS: 126 14:55:37 -240.963051 0.0049 BFGS: 127 14:55:37 -240.963057 0.0042 BFGS: 128 14:55:37 -240.963064 0.0048 BFGS: 129 14:55:37 -240.963072 0.0050 BFGS: 130 14:55:37 -240.963080 0.0045 BFGS: 131 14:55:37 -240.963086 0.0040 BFGS: 132 14:55:37 -240.963089 0.0035 BFGS: 133 14:55:37 -240.963091 0.0028 BFGS: 134 14:55:37 -240.963094 0.0028 BFGS: 135 14:55:37 -240.963096 0.0030 BFGS: 136 14:55:37 -240.963098 0.0023 BFGS: 137 14:55:37 -240.963099 0.0023 BFGS: 138 14:55:37 -240.963101 0.0028 BFGS: 139 14:55:37 -240.963103 0.0027 BFGS: 140 14:55:37 -240.963105 0.0026 BFGS: 141 14:55:37 -240.963106 0.0025 BFGS: 142 14:55:37 -240.963107 0.0020 BFGS: 143 14:55:37 -240.963108 0.0017 BFGS: 144 14:55:37 -240.963109 0.0017 BFGS: 145 14:55:37 -240.963110 0.0017 BFGS: 146 14:55:37 -240.963111 0.0020 BFGS: 147 14:55:37 -240.963112 0.0024 BFGS: 148 14:55:37 -240.963114 0.0025 BFGS: 149 14:55:37 -240.963116 0.0030 BFGS: 150 14:55:37 -240.963118 0.0029 BFGS: 151 14:55:37 -240.963120 0.0025 BFGS: 152 14:55:37 -240.963122 0.0025 BFGS: 153 14:55:37 -240.963124 0.0025 BFGS: 154 14:55:37 -240.963126 0.0021 BFGS: 155 14:55:37 -240.963127 0.0023 BFGS: 156 14:55:37 -240.963128 0.0020 BFGS: 157 14:55:37 -240.963130 0.0019 BFGS: 158 14:55:37 -240.963131 0.0018 BFGS: 159 14:55:37 -240.963132 0.0017 BFGS: 160 14:55:37 -240.963133 0.0014 BFGS: 161 14:55:37 -240.963133 0.0014 BFGS: 162 14:55:37 -240.963134 0.0015 BFGS: 163 14:55:37 -240.963134 0.0014 BFGS: 164 14:55:37 -240.963135 0.0009 BFGS: 165 14:55:37 -240.963135 0.0007 BFGS: 166 14:55:37 -240.963135 0.0007 BFGS: 167 14:55:37 -240.963135 0.0007 BFGS: 168 14:55:37 -240.963135 0.0006 BFGS: 169 14:55:37 -240.963135 0.0006 BFGS: 170 14:55:37 -240.963135 0.0004 BFGS: 171 14:55:37 -240.963135 0.0003 BFGS: 172 14:55:37 -240.963135 0.0003 BFGS: 173 14:55:37 -240.963135 0.0003 BFGS: 174 14:55:37 -240.963136 0.0003 BFGS: 175 14:55:37 -240.963136 0.0003 BFGS: 176 14:55:37 -240.963136 0.0003 BFGS: 177 14:55:37 -240.963136 0.0003 BFGS: 178 14:55:37 -240.963136 0.0004 BFGS: 179 14:55:37 -240.963136 0.0005 BFGS: 180 14:55:37 -240.963136 0.0004 BFGS: 181 14:55:37 -240.963136 0.0004 BFGS: 182 14:55:37 -240.963136 0.0004 BFGS: 183 14:55:37 -240.963136 0.0005 BFGS: 184 14:55:37 -240.963136 0.0006 BFGS: 185 14:55:37 -240.963136 0.0006 BFGS: 186 14:55:37 -240.963136 0.0004 BFGS: 187 14:55:37 -240.963136 0.0004 BFGS: 188 14:55:37 -240.963136 0.0004 BFGS: 189 14:55:37 -240.963136 0.0004 BFGS: 190 14:55:37 -240.963136 0.0003 BFGS: 191 14:55:37 -240.963136 0.0003 BFGS: 192 14:55:37 -240.963136 0.0003 BFGS: 193 14:55:37 -240.963136 0.0003 BFGS: 194 14:55:37 -240.963136 0.0003 BFGS: 195 14:55:37 -240.963136 0.0002 BFGS: 196 14:55:37 -240.963136 0.0002 BFGS: 197 14:55:37 -240.963136 0.0002 BFGS: 198 14:55:37 -240.963137 0.0002 BFGS: 199 14:55:37 -240.963137 0.0002 BFGS: 200 14:55:37 -240.963137 0.0001 BFGS: 201 14:55:37 -240.963137 0.0001 BFGS: 202 14:55:37 -240.963137 0.0001 BFGS: 203 14:55:37 -240.963137 0.0001 BFGS: 204 14:55:37 -240.963137 0.0001 BFGS: 205 14:55:37 -240.963137 0.0001 BFGS: 206 14:55:37 -240.963137 0.0001 BFGS: 207 14:55:37 -240.963137 0.0001 BFGS: 208 14:55:37 -240.963137 0.0001 BFGS: 209 14:55:37 -240.963137 0.0001 BFGS: 210 14:55:37 -240.963137 0.0001 BFGS: 211 14:55:37 -240.963137 0.0001 BFGS: 212 14:55:37 -240.963137 0.0001 BFGS: 213 14:55:37 -240.963137 0.0001 BFGS: 214 14:55:37 -240.963137 0.0001 BFGS: 215 14:55:37 -240.963137 0.0001 BFGS: 216 14:55:37 -240.963137 0.0001 BFGS: 217 14:55:37 -240.963137 0.0001 BFGS: 218 14:55:37 -240.963137 0.0001 BFGS: 219 14:55:37 -240.963137 0.0001 BFGS: 220 14:55:37 -240.963137 0.0001 BFGS: 221 14:55:37 -240.963137 0.0001 BFGS: 222 14:55:38 -240.963137 0.0001 BFGS: 223 14:55:38 -240.963137 0.0001 BFGS: 224 14:55:38 -240.963137 0.0001 BFGS: 225 14:55:38 -240.963137 0.0001 BFGS: 226 14:55:38 -240.963137 0.0000 BFGS: 227 14:55:38 -240.963137 0.0000 BFGS: 228 14:55:38 -240.963137 0.0000 BFGS: 229 14:55:38 -240.963137 0.0000 BFGS: 230 14:55:38 -240.963137 0.0000 BFGS: 231 14:55:38 -240.963137 0.0000 BFGS: 232 14:55:38 -240.963137 0.0000 BFGS: 233 14:55:38 -240.963137 0.0000 BFGS: 234 14:55:38 -240.963137 0.0000 BFGS: 235 14:55:38 -240.963137 0.0000 BFGS: 236 14:55:38 -240.963137 0.0000 BFGS: 237 14:55:38 -240.963137 0.0000 BFGS: 238 14:55:38 -240.963137 0.0000 BFGS: 239 14:55:38 -240.963137 0.0000 BFGS: 240 14:55:38 -240.963137 0.0000 BFGS: 241 14:55:38 -240.963137 0.0000 BFGS: 242 14:55:38 -240.963137 0.0000 BFGS: 243 14:55:38 -240.963137 0.0000 BFGS: 244 14:55:38 -240.963137 0.0000 BFGS: 245 14:55:38 -240.963137 0.0000 BFGS: 246 14:55:38 -240.963137 0.0000 BFGS: 247 14:55:38 -240.963137 0.0000 BFGS: 248 14:55:38 -240.963137 0.0000 BFGS: 249 14:55:38 -240.963137 0.0000 BFGS: 250 14:55:38 -240.963137 0.0000 BFGS: 251 14:55:38 -240.963137 0.0000 BFGS: 252 14:55:38 -240.963137 0.0000 BFGS: 253 14:55:38 -240.963137 0.0000 BFGS: 254 14:55:38 -240.963137 0.0000 BFGS: 255 14:55:38 -240.963137 0.0000 BFGS: 256 14:55:38 -240.963137 0.0000 BFGS: 257 14:55:38 -240.963137 0.0000 BFGS: 258 14:55:38 -240.963137 0.0000 BFGS: 259 14:55:38 -240.963137 0.0000 BFGS: 260 14:55:38 -240.963137 0.0000 BFGS: 261 14:55:38 -240.963137 0.0000 BFGS: 262 14:55:38 -240.963137 0.0000 BFGS: 263 14:55:38 -240.963137 0.0000 BFGS: 264 14:55:38 -240.963137 0.0000 BFGS: 265 14:55:38 -240.963137 0.0000 BFGS: 266 14:55:38 -240.963137 0.0000 BFGS: 267 14:55:38 -240.963137 0.0000 BFGS: 268 14:55:38 -240.963137 0.0000 BFGS: 269 14:55:38 -240.963137 0.0000 BFGS: 270 14:55:38 -240.963137 0.0000 BFGS: 271 14:55:38 -240.963137 0.0000 BFGS: 272 14:55:38 -240.963137 0.0000 BFGS: 273 14:55:38 -240.963137 0.0000 BFGS: 274 14:55:38 -240.963137 0.0000 BFGS: 275 14:55:38 -240.963137 0.0000 BFGS: 276 14:55:38 -240.963137 0.0000 BFGS: 277 14:55:38 -240.963137 0.0000 BFGS: 278 14:55:38 -240.963137 0.0000 BFGS: 279 14:55:38 -240.963137 0.0000 BFGS: 280 14:55:38 -240.963137 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0.0000 BFGS: 1834 14:55:49 -240.963137 0.0000 BFGS: 1835 14:55:49 -240.963137 0.0000 BFGS: 1836 14:55:49 -240.963137 0.0000 BFGS: 1837 14:55:49 -240.963137 0.0000 BFGS: 1838 14:55:49 -240.963137 0.0000 BFGS: 1839 14:55:49 -240.963137 0.0000 BFGS: 1840 14:55:49 -240.963137 0.0000 BFGS: 1841 14:55:49 -240.963137 0.0000 BFGS: 1842 14:55:49 -240.963137 0.0000 BFGS: 1843 14:55:49 -240.963137 0.0000 BFGS: 1844 14:55:49 -240.963137 0.0000 BFGS: 1845 14:55:49 -240.963137 0.0000 BFGS: 1846 14:55:49 -240.963137 0.0000 BFGS: 1847 14:55:49 -240.963137 0.0000 BFGS: 1848 14:55:49 -240.963137 0.0000 BFGS: 1849 14:55:49 -240.963137 0.0000 BFGS: 1850 14:55:49 -240.963137 0.0000 BFGS: 1851 14:55:49 -240.963137 0.0000 BFGS: 1852 14:55:49 -240.963137 0.0000 BFGS: 1853 14:55:49 -240.963137 0.0000 BFGS: 1854 14:55:49 -240.963137 0.0000 BFGS: 1855 14:55:49 -240.963137 0.0000 BFGS: 1856 14:55:49 -240.963137 0.0000 BFGS: 1857 14:55:49 -240.963137 0.0000 BFGS: 1858 14:55:49 -240.963137 0.0000 BFGS: 1859 14:55:49 -240.963137 0.0000 BFGS: 1860 14:55:49 -240.963137 0.0000 BFGS: 1861 14:55:49 -240.963137 0.0000 BFGS: 1862 14:55:49 -240.963137 0.0000 BFGS: 1863 14:55:49 -240.963137 0.0000 BFGS: 1864 14:55:49 -240.963137 0.0000 BFGS: 1865 14:55:49 -240.963137 0.0000 BFGS: 1866 14:55:49 -240.963137 0.0000 BFGS: 1867 14:55:49 -240.963137 0.0000 BFGS: 1868 14:55:49 -240.963137 0.0000 BFGS: 1869 14:55:49 -240.963137 0.0000 BFGS: 1870 14:55:49 -240.963137 0.0000 BFGS: 1871 14:55:49 -240.963137 0.0000 BFGS: 1872 14:55:49 -240.963137 0.0000 BFGS: 1873 14:55:49 -240.963137 0.0000 BFGS: 1874 14:55:49 -240.963137 0.0000 Minimization converged after 1874 steps. Maximum force component: 6.574350785992772e-10 eV/Angstrom Maximum stress component: 4.915286007274077e-10 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 = [[0.33751948 0.99898233 0.78451646] [0.78035296 0.77563379 0.70040815] [0.9456972 0.70224164 0.47799672] [0.70696081 0.94097803 0.47799672] [0.19403389 0.93705562 0.27985255] [0.94177478 0.18931472 0.27985255] [0.01151565 0.68723707 0.1809675 ] [0.69195624 0.00679648 0.1809675 ] [0.89849397 0.8937748 0.25723296] [0.85411803 0.52845241 0.76710015] [0.53317158 0.84939887 0.76710015] [0.12742156 0.1227024 0.72033051] [0.15411662 0.48425368 0.20849821] [0.48897284 0.14939746 0.20849821] [0.0037015 0.33280032 0.78451646] [0.83150639 0.07899954 0.69410126] [0.08371871 0.82678723 0.69410126] [0.08402906 0.31223148 0.49524853] [0.31695065 0.07930989 0.49524853] [0.95510689 0.46267474 0.02451102] [0.4673939 0.95038772 0.02451102] [0.24765068 0.24293151 0.26901584] [0.71296892 0.24028961 0.949733 ] [0.24500878 0.70824975 0.949733 ] [0.01293342 0.80409555 0.29987532] [0.80881472 0.00821425 0.29987532] [0.91699549 0.70807597 0.65971856] [0.71279514 0.91227633 0.65971856] [0.09441178 0.58867666 0.08991126] [0.59339583 0.08969261 0.08991126] [0.21637881 0.00880683 0.67362446] [0.013526 0.21165965 0.67362446] [0.31230161 0.10463618 0.31340757] [0.10935535 0.30758244 0.31340757] [0.39897924 0.87977235 0.88207869] [0.88449151 0.39426007 0.88207869]] cellpar = Cell([[9.306492727335645, -0.06019352959576431, 0.045395325118559295], [-3.458580473451993, 8.6402566407837, -0.026010906669733037], [1.323311953744103, 2.0130974354470443, 8.720249842582845]]) forces = [[ 2.92494473e-10 -1.45389117e-10 -2.43081666e-10] [ 8.83353946e-11 3.46148971e-10 -1.14551008e-10] [ 1.55782609e-10 -1.46284818e-10 -3.55772078e-11] [-1.01234715e-10 -1.77952098e-11 1.64887048e-10] [-4.13642454e-11 -1.03820563e-10 -9.46820955e-11] [-6.15368451e-10 -8.84958773e-13 5.29296273e-10] [-3.10629911e-10 -5.33755901e-10 4.39342340e-10] [ 2.60919980e-10 5.12558190e-10 -3.06489667e-10] [-1.43754175e-10 1.43716677e-10 -2.12575603e-10] [ 7.44303716e-11 -9.92494975e-12 -3.49166529e-10] [ 2.92934621e-10 4.29986324e-11 6.57435079e-10] [ 3.72450154e-10 -3.51675890e-10 -1.78480564e-11] [-2.78192129e-10 -1.57295038e-10 2.58323862e-10] [-1.47477919e-10 2.35752404e-10 -2.86294488e-10] [ 2.25825358e-10 -8.80436835e-11 -8.22505952e-11] [ 1.04386194e-10 -2.73224110e-10 4.98035960e-10] [ 4.42831383e-10 1.42351797e-10 -2.39118586e-10] [ 1.59387864e-10 -3.66545683e-12 3.47245940e-10] [ 1.01193942e-10 -5.37942399e-11 -4.41913353e-10] [-2.85507576e-10 9.60466151e-11 -3.01411535e-10] [ 1.58169589e-11 4.33502151e-10 7.58454133e-11] [-4.19199009e-10 -4.70191143e-10 5.42977330e-11] [-4.38064307e-11 8.19659896e-11 -5.98146088e-10] [ 7.89661878e-11 2.29302688e-10 4.32125780e-10] [-1.52396706e-10 -2.94479108e-10 -2.14199325e-10] [ 6.37673386e-11 -9.96039362e-12 2.90864388e-10] [ 1.57950208e-10 2.10429452e-11 3.84575011e-12] [ 2.75753725e-11 1.57171054e-10 4.52520937e-11] [-2.97784575e-10 -1.01831127e-10 1.03133474e-10] [ 1.15316090e-11 5.13638604e-10 -2.73676221e-10] [ 2.54663686e-10 -4.36767705e-11 -5.35423678e-10] [ 1.49445456e-10 -1.06669840e-10 3.97735313e-10] [-2.88866486e-10 -2.67520839e-10 -1.79009217e-10] [-3.55439150e-10 2.24956720e-11 3.00424789e-10] [ 5.55731572e-11 1.08796416e-10 3.31035366e-10] [ 9.47609491e-11 9.23936483e-11 -4.03709469e-10]] stress = [ 4.79536347e-10 -4.91528601e-10 -2.02618834e-11 -6.71526126e-11 4.58007256e-11 1.61087268e-10] energy per atom = -6.693420460447864 =============================================== 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.