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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 19:35:10 -691.351573 3.654769 BFGS: 1 19:35:10 -693.177103 1.574341 BFGS: 2 19:35:11 -693.630350 0.702000 BFGS: 3 19:35:11 -693.780867 0.543051 BFGS: 4 19:35:11 -693.861888 0.414793 BFGS: 5 19:35:12 -693.896353 0.293958 BFGS: 6 19:35:12 -693.916175 0.191171 BFGS: 7 19:35:12 -693.926209 0.171770 BFGS: 8 19:35:12 -693.940939 0.256178 BFGS: 9 19:35:12 -693.960392 0.287720 BFGS: 10 19:35:13 -693.984553 0.297647 BFGS: 11 19:35:13 -694.011779 0.321290 BFGS: 12 19:35:13 -694.042919 0.307243 BFGS: 13 19:35:13 -694.069998 0.348294 BFGS: 14 19:35:13 -694.085733 0.227389 BFGS: 15 19:35:14 -694.093536 0.151322 BFGS: 16 19:35:15 -694.099453 0.144779 BFGS: 17 19:35:16 -694.105333 0.181732 BFGS: 18 19:35:16 -694.110008 0.151084 BFGS: 19 19:35:17 -694.113470 0.149836 BFGS: 20 19:35:18 -694.116564 0.120447 BFGS: 21 19:35:19 -694.119234 0.121852 BFGS: 22 19:35:19 -694.121924 0.115955 BFGS: 23 19:35:20 -694.123739 0.088340 BFGS: 24 19:35:21 -694.125155 0.077282 BFGS: 25 19:35:22 -694.126812 0.082327 BFGS: 26 19:35:23 -694.128925 0.088636 BFGS: 27 19:35:24 -694.131274 0.087843 BFGS: 28 19:35:25 -694.132756 0.093151 BFGS: 29 19:35:26 -694.134946 0.097461 BFGS: 30 19:35:27 -694.137581 0.115157 BFGS: 31 19:35:28 -694.139751 0.099669 BFGS: 32 19:35:28 -694.141835 0.097827 BFGS: 33 19:35:28 -694.143797 0.094155 BFGS: 34 19:35:29 -694.146557 0.130147 BFGS: 35 19:35:30 -694.148930 0.116429 BFGS: 36 19:35:31 -694.150548 0.064168 BFGS: 37 19:35:32 -694.151583 0.063739 BFGS: 38 19:35:32 -694.152535 0.063948 BFGS: 39 19:35:32 -694.153656 0.081610 BFGS: 40 19:35:32 -694.155030 0.069867 BFGS: 41 19:35:33 -694.156674 0.062793 BFGS: 42 19:35:33 -694.157660 0.058578 BFGS: 43 19:35:35 -694.158736 0.053775 BFGS: 44 19:35:35 -694.159751 0.050585 BFGS: 45 19:35:36 -694.160548 0.042657 BFGS: 46 19:35:37 -694.160823 0.043536 BFGS: 47 19:35:38 -694.161933 0.046192 BFGS: 48 19:35:39 -694.162973 0.044923 BFGS: 49 19:35:40 -694.164277 0.039703 BFGS: 50 19:35:41 -694.164834 0.035780 BFGS: 51 19:35:41 -694.165375 0.034747 BFGS: 52 19:35:42 -694.166013 0.036299 BFGS: 53 19:35:44 -694.166278 0.030793 BFGS: 54 19:35:44 -694.166518 0.037182 BFGS: 55 19:35:46 -694.166824 0.038449 BFGS: 56 19:35:46 -694.166915 0.048435 BFGS: 57 19:35:47 -694.166975 0.048766 BFGS: 58 19:35:49 -694.167360 0.043879 BFGS: 59 19:35:50 -694.167626 0.042863 BFGS: 60 19:35:51 -694.168039 0.040390 BFGS: 61 19:35:52 -694.168766 0.043812 BFGS: 62 19:35:53 -694.169154 0.037124 BFGS: 63 19:35:55 -694.169723 0.034691 BFGS: 64 19:35:56 -694.169841 0.030126 BFGS: 65 19:35:57 -694.170698 0.035869 BFGS: 66 19:35:59 -694.171074 0.041015 BFGS: 67 19:35:59 -694.171835 0.043723 BFGS: 68 19:36:00 -694.172803 0.039524 BFGS: 69 19:36:01 -694.173481 0.046778 BFGS: 70 19:36:02 -694.174343 0.043217 BFGS: 71 19:36:03 -694.175601 0.042423 BFGS: 72 19:36:04 -694.176383 0.045705 BFGS: 73 19:36:05 -694.177367 0.056532 BFGS: 74 19:36:06 -694.177895 0.062007 BFGS: 75 19:36:07 -694.179176 0.068179 BFGS: 76 19:36:07 -694.179990 0.070726 BFGS: 77 19:36:09 -694.181160 0.061845 BFGS: 78 19:36:10 -694.181872 0.061911 BFGS: 79 19:36:10 -694.182539 0.052268 BFGS: 80 19:36:11 -694.183020 0.039199 BFGS: 81 19:36:12 -694.183821 0.041245 BFGS: 82 19:36:12 -694.184525 0.050453 BFGS: 83 19:36:13 -694.185366 0.055344 BFGS: 84 19:36:14 -694.186633 0.047709 BFGS: 85 19:36:15 -694.187911 0.056664 BFGS: 86 19:36:17 -694.188675 0.075187 BFGS: 87 19:36:18 -694.189813 0.082793 BFGS: 88 19:36:19 -694.190809 0.079277 BFGS: 89 19:36:19 -694.192350 0.076234 BFGS: 90 19:36:20 -694.193554 0.093019 BFGS: 91 19:36:21 -694.195237 0.099201 BFGS: 92 19:36:21 -694.196965 0.099139 BFGS: 93 19:36:22 -694.199137 0.095168 BFGS: 94 19:36:23 -694.200934 0.100719 BFGS: 95 19:36:24 -694.202513 0.106041 BFGS: 96 19:36:25 -694.203916 0.108647 BFGS: 97 19:36:26 -694.206470 0.109357 BFGS: 98 19:36:27 -694.207203 0.108379 BFGS: 99 19:36:28 -694.209867 0.105261 BFGS: 100 19:36:28 -694.211971 0.102181 BFGS: 101 19:36:29 -694.214024 0.095867 BFGS: 102 19:36:29 -694.215515 0.090716 BFGS: 103 19:36:29 -694.217529 0.092558 BFGS: 104 19:36:29 -694.220081 0.093751 BFGS: 105 19:36:30 -694.221602 0.094238 BFGS: 106 19:36:30 -694.224010 0.093453 BFGS: 107 19:36:30 -694.225868 0.091686 BFGS: 108 19:36:30 -694.227570 0.088891 BFGS: 109 19:36:31 -694.229125 0.085239 BFGS: 110 19:36:31 -694.231969 0.087399 BFGS: 111 19:36:31 -694.234924 0.095569 BFGS: 112 19:36:31 -694.237274 0.102869 BFGS: 113 19:36:32 -694.239480 0.109420 BFGS: 114 19:36:33 -694.241906 0.114557 BFGS: 115 19:36:33 -694.245009 0.118453 BFGS: 116 19:36:33 -694.247056 0.120570 BFGS: 117 19:36:34 -694.250942 0.121483 BFGS: 118 19:36:35 -694.253708 0.120792 BFGS: 119 19:36:36 -694.257026 0.117589 BFGS: 120 19:36:36 -694.260031 0.122618 BFGS: 121 19:36:36 -694.264769 0.124829 BFGS: 122 19:36:36 -694.268454 0.124390 BFGS: 123 19:36:37 -694.272631 0.125830 BFGS: 124 19:36:37 -694.275886 0.132158 BFGS: 125 19:36:37 -694.280743 0.135545 BFGS: 126 19:36:37 -694.284546 0.136871 BFGS: 127 19:36:37 -694.289843 0.133040 BFGS: 128 19:36:37 -694.294565 0.125319 BFGS: 129 19:36:37 -694.300271 0.110362 BFGS: 130 19:36:37 -694.306035 0.089691 BFGS: 131 19:36:37 -694.311285 0.122846 BFGS: 132 19:36:37 -694.315180 0.133966 BFGS: 133 19:36:38 -694.318842 0.148951 BFGS: 134 19:36:38 -694.323280 0.130202 BFGS: 135 19:36:38 -694.327782 0.115773 BFGS: 136 19:36:38 -694.331047 0.117910 BFGS: 137 19:36:38 -694.334034 0.116234 BFGS: 138 19:36:38 -694.337288 0.116888 BFGS: 139 19:36:38 -694.341945 0.116562 BFGS: 140 19:36:38 -694.346287 0.117570 BFGS: 141 19:36:38 -694.350343 0.116010 BFGS: 142 19:36:38 -694.355414 0.115949 BFGS: 143 19:36:39 -694.359772 0.112349 BFGS: 144 19:36:39 -694.365008 0.107980 BFGS: 145 19:36:39 -694.369540 0.107581 BFGS: 146 19:36:39 -694.375097 0.095918 BFGS: 147 19:36:39 -694.379832 0.079134 BFGS: 148 19:36:39 -694.381667 0.076047 BFGS: 149 19:36:39 -694.383614 0.072849 BFGS: 150 19:36:39 -694.385092 0.085031 BFGS: 151 19:36:39 -694.388128 0.084531 BFGS: 152 19:36:39 -694.393015 0.091536 BFGS: 153 19:36:40 -694.396011 0.088711 BFGS: 154 19:36:40 -694.398363 0.080151 BFGS: 155 19:36:40 -694.400639 0.080179 BFGS: 156 19:36:41 -694.402141 0.072525 BFGS: 157 19:36:41 -694.403405 0.050449 BFGS: 158 19:36:41 -694.404554 0.065525 BFGS: 159 19:36:41 -694.406038 0.067952 BFGS: 160 19:36:41 -694.407975 0.065281 BFGS: 161 19:36:41 -694.410045 0.056451 BFGS: 162 19:36:41 -694.411573 0.059389 BFGS: 163 19:36:41 -694.413090 0.054694 BFGS: 164 19:36:41 -694.414318 0.058589 BFGS: 165 19:36:41 -694.415903 0.055633 BFGS: 166 19:36:41 -694.416395 0.042788 BFGS: 167 19:36:41 -694.416780 0.042373 BFGS: 168 19:36:41 -694.417388 0.046275 BFGS: 169 19:36:42 -694.418481 0.048157 BFGS: 170 19:36:42 -694.420100 0.039830 BFGS: 171 19:36:42 -694.420967 0.032815 BFGS: 172 19:36:43 -694.421675 0.028228 BFGS: 173 19:36:43 -694.421914 0.030340 BFGS: 174 19:36:43 -694.421738 0.032676 BFGS: 175 19:36:43 -694.421830 0.034917 BFGS: 176 19:36:43 -694.422296 0.030928 BFGS: 177 19:36:44 -694.422881 0.031993 BFGS: 178 19:36:44 -694.423494 0.038574 BFGS: 179 19:36:44 -694.423903 0.041607 BFGS: 180 19:36:44 -694.424501 0.044495 BFGS: 181 19:36:45 -694.425316 0.040249 BFGS: 182 19:36:46 -694.425428 0.036053 BFGS: 183 19:36:47 -694.425972 0.040151 BFGS: 184 19:36:47 -694.425463 0.037812 BFGS: 185 19:36:48 -694.426224 0.031936 BFGS: 186 19:36:49 -694.426775 0.031486 BFGS: 187 19:36:49 -694.427643 0.035599 BFGS: 188 19:36:50 -694.427942 0.033245 BFGS: 189 19:36:50 -694.428256 0.026052 BFGS: 190 19:36:51 -694.428371 0.027019 BFGS: 191 19:36:51 -694.428264 0.025435 BFGS: 192 19:36:52 -694.428463 0.021684 BFGS: 193 19:36:52 -694.428612 0.021963 BFGS: 194 19:36:53 -694.428738 0.018002 BFGS: 195 19:36:53 -694.428843 0.014537 BFGS: 196 19:36:54 -694.428924 0.015346 BFGS: 197 19:36:54 -694.428858 0.015683 BFGS: 198 19:36:55 -694.428922 0.015740 BFGS: 199 19:36:55 -694.428819 0.012575 BFGS: 200 19:36:56 -694.428556 0.011075 BFGS: 201 19:36:58 -694.428596 0.009322 BFGS: 202 19:36:58 -694.428823 0.008125 BFGS: 203 19:36:59 -694.428811 0.007896 BFGS: 204 19:37:00 -694.428821 0.007299 BFGS: 205 19:37:00 -694.428828 0.006025 BFGS: 206 19:37:02 -694.428844 0.005034 BFGS: 207 19:37:03 -694.428851 0.004028 BFGS: 208 19:37:03 -694.428703 0.003221 BFGS: 209 19:37:04 -694.428698 0.003019 BFGS: 210 19:37:05 -694.428702 0.003168 BFGS: 211 19:37:06 -694.428704 0.003162 BFGS: 212 19:37:06 -694.428704 0.003004 BFGS: 213 19:37:07 -694.428737 0.003333 BFGS: 214 19:37:07 -694.428707 0.002905 BFGS: 215 19:37:07 -694.428706 0.002853 BFGS: 216 19:37:07 -694.428867 0.003103 BFGS: 217 19:37:07 -694.428868 0.003341 BFGS: 218 19:37:07 -694.429192 0.003769 BFGS: 219 19:37:07 -694.429850 0.003455 BFGS: 220 19:37:07 -694.430153 0.003256 BFGS: 221 19:37:08 -694.430612 0.003221 BFGS: 222 19:37:08 -694.430615 0.002581 BFGS: 223 19:37:08 -694.430621 0.002557 BFGS: 224 19:37:08 -694.430620 0.002303 BFGS: 225 19:37:08 -694.430620 0.002081 BFGS: 226 19:37:09 -694.430625 0.002166 BFGS: 227 19:37:09 -694.430632 0.002381 BFGS: 228 19:37:09 -694.430793 0.002901 BFGS: 229 19:37:09 -694.430791 0.002954 BFGS: 230 19:37:09 -694.430787 0.002570 BFGS: 231 19:37:10 -694.430960 0.002289 BFGS: 232 19:37:10 -694.430966 0.002168 BFGS: 233 19:37:10 -694.430966 0.002257 BFGS: 234 19:37:10 -694.430966 0.001934 BFGS: 235 19:37:11 -694.430961 0.001886 BFGS: 236 19:37:11 -694.430963 0.001551 BFGS: 237 19:37:11 -694.430965 0.001173 BFGS: 238 19:37:11 -694.430970 0.001239 BFGS: 239 19:37:12 -694.430969 0.001270 BFGS: 240 19:37:12 -694.430972 0.001044 BFGS: 241 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9800 20:47:57 -694.430977 0.000001 BFGS: 9801 20:47:57 -694.430976 0.000001 BFGS: 9802 20:47:58 -694.430977 0.000001 BFGS: 9803 20:47:58 -694.430974 0.000001 BFGS: 9804 20:47:58 -694.430977 0.000001 BFGS: 9805 20:47:58 -694.430976 0.000001 BFGS: 9806 20:47:58 -694.430977 0.000001 BFGS: 9807 20:47:58 -694.430975 0.000001 BFGS: 9808 20:47:58 -694.430977 0.000001 BFGS: 9809 20:47:59 -694.430974 0.000001 BFGS: 9810 20:47:59 -694.430978 0.000001 BFGS: 9811 20:47:59 -694.430974 0.000001 BFGS: 9812 20:47:59 -694.430977 0.000001 BFGS: 9813 20:47:59 -694.430975 0.000001 BFGS: 9814 20:47:59 -694.430978 0.000001 BFGS: 9815 20:47:59 -694.430975 0.000001 BFGS: 9816 20:47:59 -694.430977 0.000001 BFGS: 9817 20:48:00 -694.430974 0.000001 BFGS: 9818 20:48:00 -694.430978 0.000001 BFGS: 9819 20:48:00 -694.430974 0.000001 BFGS: 9820 20:48:00 -694.430978 0.000001 BFGS: 9821 20:48:00 -694.430973 0.000001 BFGS: 9822 20:48:00 -694.430978 0.000001 BFGS: 9823 20:48:00 -694.430974 0.000001 BFGS: 9824 20:48:00 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0.000001 BFGS: 9849 20:48:04 -694.430974 0.000001 BFGS: 9850 20:48:04 -694.430977 0.000001 BFGS: 9851 20:48:04 -694.430974 0.000001 BFGS: 9852 20:48:04 -694.430978 0.000001 BFGS: 9853 20:48:04 -694.430974 0.000001 BFGS: 9854 20:48:04 -694.430978 0.000001 BFGS: 9855 20:48:04 -694.430974 0.000001 BFGS: 9856 20:48:04 -694.430978 0.000001 BFGS: 9857 20:48:04 -694.430975 0.000001 BFGS: 9858 20:48:05 -694.430977 0.000001 BFGS: 9859 20:48:05 -694.430974 0.000001 BFGS: 9860 20:48:05 -694.430977 0.000001 BFGS: 9861 20:48:05 -694.430976 0.000001 BFGS: 9862 20:48:05 -694.430977 0.000001 BFGS: 9863 20:48:05 -694.430975 0.000001 BFGS: 9864 20:48:05 -694.430988 0.000096 BFGS: 9865 20:48:05 -694.430976 0.000001 BFGS: 9866 20:48:05 -694.430977 0.000001 BFGS: 9867 20:48:06 -694.430976 0.000001 BFGS: 9868 20:48:06 -694.430977 0.000001 BFGS: 9869 20:48:06 -694.430975 0.000001 BFGS: 9870 20:48:06 -694.430978 0.000001 BFGS: 9871 20:48:06 -694.430973 0.000001 BFGS: 9872 20:48:06 -694.430979 0.000001 BFGS: 9873 20:48:07 -694.430975 0.000001 BFGS: 9874 20:48:07 -694.430978 0.000001 BFGS: 9875 20:48:07 -694.430974 0.000001 BFGS: 9876 20:48:07 -694.430978 0.000001 BFGS: 9877 20:48:07 -694.430974 0.000001 BFGS: 9878 20:48:08 -694.430978 0.000001 BFGS: 9879 20:48:08 -694.430975 0.000001 BFGS: 9880 20:48:08 -694.430978 0.000001 BFGS: 9881 20:48:08 -694.430972 0.000001 BFGS: 9882 20:48:09 -694.430979 0.000001 BFGS: 9883 20:48:09 -694.430974 0.000001 BFGS: 9884 20:48:09 -694.430979 0.000001 BFGS: 9885 20:48:09 -694.430973 0.000001 BFGS: 9886 20:48:09 -694.430979 0.000001 BFGS: 9887 20:48:09 -694.430974 0.000001 BFGS: 9888 20:48:09 -694.430988 0.000096 BFGS: 9889 20:48:10 -694.430974 0.000002 BFGS: 9890 20:48:10 -694.430978 0.000001 BFGS: 9891 20:48:11 -694.430974 0.000001 BFGS: 9892 20:48:12 -694.430978 0.000001 BFGS: 9893 20:48:13 -694.430984 0.000096 BFGS: 9894 20:48:13 -694.430979 0.000001 BFGS: 9895 20:48:13 -694.430974 0.000001 BFGS: 9896 20:48:14 -694.430979 0.000001 BFGS: 9897 20:48:14 -694.430974 0.000001 BFGS: 9898 20:48:14 -694.430977 0.000001 BFGS: 9899 20:48:14 -694.430974 0.000001 BFGS: 9900 20:48:15 -694.430979 0.000001 BFGS: 9901 20:48:15 -694.430973 0.000001 BFGS: 9902 20:48:15 -694.430980 0.000001 BFGS: 9903 20:48:15 -694.430972 0.000001 BFGS: 9904 20:48:15 -694.430979 0.000001 BFGS: 9905 20:48:16 -694.430973 0.000001 BFGS: 9906 20:48:16 -694.430979 0.000001 BFGS: 9907 20:48:16 -694.430975 0.000001 BFGS: 9908 20:48:16 -694.430977 0.000001 BFGS: 9909 20:48:16 -694.430974 0.000001 BFGS: 9910 20:48:17 -694.430979 0.000001 BFGS: 9911 20:48:17 -694.430973 0.000001 BFGS: 9912 20:48:17 -694.430979 0.000001 BFGS: 9913 20:48:17 -694.430974 0.000001 BFGS: 9914 20:48:17 -694.430979 0.000001 BFGS: 9915 20:48:17 -694.430973 0.000001 BFGS: 9916 20:48:17 -694.430979 0.000001 BFGS: 9917 20:48:17 -694.430974 0.000001 BFGS: 9918 20:48:17 -694.430979 0.000001 BFGS: 9919 20:48:18 -694.430974 0.000001 BFGS: 9920 20:48:18 -694.430978 0.000001 BFGS: 9921 20:48:18 -694.430974 0.000001 BFGS: 9922 20:48:18 -694.430979 0.000001 BFGS: 9923 20:48:18 -694.430973 0.000001 BFGS: 9924 20:48:18 -694.430989 0.000096 BFGS: 9925 20:48:18 -694.430975 0.000001 BFGS: 9926 20:48:18 -694.430977 0.000001 BFGS: 9927 20:48:18 -694.430975 0.000001 BFGS: 9928 20:48:18 -694.430988 0.000096 BFGS: 9929 20:48:18 -694.430976 0.000001 BFGS: 9930 20:48:18 -694.430977 0.000001 BFGS: 9931 20:48:18 -694.430977 0.000001 BFGS: 9932 20:48:18 -694.430975 0.000001 BFGS: 9933 20:48:18 -694.430976 0.000001 BFGS: 9934 20:48:18 -694.430977 0.000001 BFGS: 9935 20:48:19 -694.430975 0.000001 BFGS: 9936 20:48:19 -694.430975 0.000001 BFGS: 9937 20:48:19 -694.430977 0.000001 BFGS: 9938 20:48:19 -694.430976 0.000001 BFGS: 9939 20:48:19 -694.430976 0.000001 BFGS: 9940 20:48:19 -694.430975 0.000001 BFGS: 9941 20:48:19 -694.430977 0.000001 BFGS: 9942 20:48:19 -694.430974 0.000001 BFGS: 9943 20:48:19 -694.430978 0.000001 BFGS: 9944 20:48:19 -694.430974 0.000001 BFGS: 9945 20:48:19 -694.430978 0.000001 BFGS: 9946 20:48:19 -694.430975 0.000001 BFGS: 9947 20:48:19 -694.430977 0.000001 BFGS: 9948 20:48:20 -694.430974 0.000001 BFGS: 9949 20:48:20 -694.430990 0.000096 BFGS: 9950 20:48:20 -694.430974 0.000001 BFGS: 9951 20:48:20 -694.430977 0.000001 BFGS: 9952 20:48:20 -694.430976 0.000001 BFGS: 9953 20:48:20 -694.430988 0.000096 BFGS: 9954 20:48:20 -694.430976 0.000001 BFGS: 9955 20:48:20 -694.430976 0.000001 BFGS: 9956 20:48:20 -694.430974 0.000001 BFGS: 9957 20:48:20 -694.430977 0.000001 BFGS: 9958 20:48:20 -694.430975 0.000001 BFGS: 9959 20:48:20 -694.430978 0.000001 BFGS: 9960 20:48:20 -694.430974 0.000001 BFGS: 9961 20:48:20 -694.430989 0.000096 BFGS: 9962 20:48:21 -694.430974 0.000001 BFGS: 9963 20:48:21 -694.430977 0.000001 BFGS: 9964 20:48:21 -694.430973 0.000001 BFGS: 9965 20:48:21 -694.430978 0.000001 BFGS: 9966 20:48:21 -694.430975 0.000001 BFGS: 9967 20:48:21 -694.430978 0.000001 BFGS: 9968 20:48:21 -694.430973 0.000001 BFGS: 9969 20:48:21 -694.430979 0.000001 BFGS: 9970 20:48:21 -694.430973 0.000001 BFGS: 9971 20:48:21 -694.430979 0.000001 BFGS: 9972 20:48:21 -694.430972 0.000001 BFGS: 9973 20:48:21 -694.430979 0.000001 BFGS: 9974 20:48:21 -694.430973 0.000001 BFGS: 9975 20:48:21 -694.430979 0.000001 BFGS: 9976 20:48:22 -694.430974 0.000001 BFGS: 9977 20:48:22 -694.430977 0.000001 BFGS: 9978 20:48:22 -694.430974 0.000001 BFGS: 9979 20:48:22 -694.430979 0.000001 BFGS: 9980 20:48:22 -694.430973 0.000001 BFGS: 9981 20:48:22 -694.430979 0.000001 BFGS: 9982 20:48:23 -694.430974 0.000001 BFGS: 9983 20:48:23 -694.430978 0.000001 BFGS: 9984 20:48:23 -694.430974 0.000001 BFGS: 9985 20:48:24 -694.430977 0.000001 BFGS: 9986 20:48:24 -694.430973 0.000001 BFGS: 9987 20:48:25 -694.430979 0.000001 BFGS: 9988 20:48:26 -694.430973 0.000001 BFGS: 9989 20:48:27 -694.430978 0.000001 BFGS: 9990 20:48:28 -694.430974 0.000001 BFGS: 9991 20:48:29 -694.430978 0.000001 BFGS: 9992 20:48:30 -694.430973 0.000001 BFGS: 9993 20:48:30 -694.430979 0.000001 BFGS: 9994 20:48:31 -694.430974 0.000001 BFGS: 9995 20:48:31 -694.430978 0.000001 BFGS: 9996 20:48:31 -694.430973 0.000001 BFGS: 9997 20:48:32 -694.430979 0.000001 BFGS: 9998 20:48:32 -694.430973 0.000001 BFGS: 9999 20:48:33 -694.430979 0.000001 BFGS: 10000 20:48:33 -694.430975 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2472886567151944e-06 eV/Angstrom Maximum stress component: 1.7457331145537146e-08 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 = [[3.88121937e-01 9.50876127e-01 7.20864955e-01] [8.03127876e-01 7.07000952e-01 7.23319848e-01] [9.48219390e-01 7.40930786e-01 4.24811275e-01] [7.18209510e-01 9.15595474e-01 5.29433744e-01] [1.44491020e-01 6.74769538e-03 2.07150697e-01] [9.01844233e-01 1.90776743e-01 3.20869469e-01] [9.99301989e-01 7.46212123e-01 1.09896306e-01] [6.22351302e-01 5.01587785e-02 2.51872270e-01] [8.42139317e-01 9.25325443e-01 2.27767863e-01] [9.34842103e-01 4.96758173e-01 6.97681943e-01] [5.64909725e-01 7.94899500e-01 8.44263313e-01] [1.68333978e-01 7.57095336e-02 7.44969308e-01] [7.56312648e-02 5.04276841e-01 2.75055440e-01] [4.45563557e-01 2.06135518e-01 1.28473833e-01] [1.11714103e-02 2.54822882e-01 8.62840876e-01] [8.65982251e-01 9.94287244e-01 7.65586589e-01] [1.08629001e-01 8.10258288e-01 6.51867681e-01] [6.22538677e-02 2.60104110e-01 5.47925917e-01] [2.92263812e-01 8.54395495e-02 4.43303450e-01] [5.23682808e-03 5.00517526e-01 9.86368624e-01] [5.05236800e-01 5.17630981e-04 9.86368480e-01] [2.07345385e-01 2.94033994e-01 2.49417347e-01] [7.42136917e-01 2.71448807e-01 9.68088161e-01] [2.68336561e-01 7.29586297e-01 4.64926069e-03] [9.79430354e-01 8.53581380e-01 2.31709334e-01] [7.62433674e-01 1.78296777e-02 3.32542132e-01] [9.47645867e-01 6.79747117e-01 6.23306653e-01] [7.30971772e-01 8.44206065e-01 7.24676530e-01] [8.65154011e-02 6.23017009e-01 9.18990354e-02] [5.77252540e-01 1.36756850e-01 8.06558391e-02] [2.48039647e-01 9.83205304e-01 6.40195030e-01] [3.10428947e-02 1.47453558e-01 7.41027865e-01] [2.79501547e-01 1.56828918e-01 2.48060652e-01] [6.28273699e-02 3.21287829e-01 3.49430531e-01] [4.33220808e-01 8.64278250e-01 8.92081400e-01] [9.23958084e-01 3.78018019e-01 8.80838333e-01]] cellpar = Cell([[9.164345317709484, 0.10824576062372818, -0.28891102027718873], [-3.250473574327905, 8.470242150382237, 0.2696478183414674], [1.0166793207620826, 2.1999284232933487, 7.893326972012183]]) forces = [[ 6.14159814e-08 7.98471369e-08 -1.68745320e-08] [-1.35930592e-08 8.25513739e-08 -1.54949590e-08] [-1.02632157e-07 -4.65941421e-08 2.64693635e-08] [ 1.58726530e-07 6.16351161e-08 1.65171134e-07] [-2.71921064e-08 -1.72786286e-07 -2.35082824e-07] [ 1.72248231e-07 2.16956557e-07 7.89882711e-08] [-5.18244157e-08 -7.50748970e-08 -1.77195266e-07] [-3.34998062e-08 1.17954115e-09 1.35560112e-07] [ 1.33698193e-07 8.26154590e-09 -1.58335876e-07] [ 4.94380234e-09 6.75167598e-08 -5.05177508e-08] [ 3.11240171e-07 -4.10007052e-09 -5.49774836e-08] [-1.19198234e-07 -4.72315337e-09 2.22648075e-08] [-1.58809887e-07 -8.26373499e-09 7.58789721e-08] [-6.82029901e-08 1.28724265e-07 1.35355644e-08] [-2.38012601e-08 -1.31706101e-07 3.33328712e-07] [-4.14503994e-08 -1.21539495e-07 4.62340854e-08] [-3.14019964e-07 1.02066355e-07 -4.40381252e-08] [-2.36251505e-08 1.83256773e-08 -1.54572702e-07] [-2.61885111e-07 4.67435800e-08 -2.73011643e-07] [ 8.47646385e-08 1.63088744e-08 1.55548828e-07] [ 4.19959201e-08 -3.33973228e-08 -5.12433170e-08] [-1.12827029e-08 -1.70905827e-07 5.12377659e-10] [ 1.66074836e-07 3.38952206e-08 -4.65617295e-08] [ 1.74264689e-07 9.01502477e-08 -1.77512225e-07] [-1.65472938e-07 -6.07383282e-07 -5.43679631e-07] [ 3.95783927e-08 -4.14808652e-07 1.02540837e-08] [ 4.15150963e-07 -4.32277991e-07 -5.06298403e-07] [-2.70202438e-07 1.99071261e-07 2.46418607e-07] [ 5.17341443e-08 6.30267240e-07 1.24728866e-06] [-8.90729344e-07 1.81427199e-07 1.45767165e-07] [ 9.21238184e-08 -1.42751474e-07 2.87779920e-07] [ 2.76579104e-08 5.88681240e-07 4.47429875e-07] [-2.23134838e-08 6.57810585e-07 1.43260453e-07] [ 5.60570269e-07 -1.15131739e-07 -1.53966724e-07] [-1.96005376e-07 -2.51958509e-07 1.28022659e-07] [ 2.99552316e-07 -4.78017116e-07 -1.05035046e-06]] stress = [ 2.42053150e-09 -1.72337659e-08 -8.89016159e-10 -3.97881513e-09 1.74573311e-08 -1.12049671e-08] energy per atom = -19.289749293199456 =============================================== 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_aP36_2_ae11i_6i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.