element(s): ['O', 'Ti'] AFLOW prototype label: A9B5_aP28_1_18a_10a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7479', '1.2623741', '1.5112302', '70.2656', '74.379', '71.2998', '0.74916802', '0.96336211', '0.4791692', '0.23658991', '0.030607546', '0.52323792', '0.49710273', '0.3020473', '0.56532543', '0.86924967', '0.36494173', '0.6438348', '0.081352473', '0.64264049', '0.68804305', '0.59721754', '0.69253586', '0.74431244', '0.76650142', '0.98126782', '0.78472035', '0.18076786', '0.017097246', '0.88596684', '0.91632826', '0.37954769', '0.97797829', '0.077825283', '0.63734943', '0.03086138', '0.80687559', '0.97687765', '0.14189149', '0.26456506', '0.028115287', '0.18984987', '0.42700655', '0.2909185', '0.24347456', '0.9014767', '0.33487177', '0.31333337', '0.1450827', '0.65245692', '0.34275833', '0.58816647', '0.6891195', '0.42574753', '0.44611757', '0.31653609', '0.91495997', '0.52894243', '0.69338011', '0.077130773', '0.17586479', '0.33411505', '0.10324323', '0.52574852', '0.48655424', '0.31542676', '0.516249', '0.99242841', '0.3168383', '0.89528547', '0.6554933', '0.5345931', '0.89694442', '0.15834059', '0.52894287', '0.45225503', '0.50973922', '0.68372979', '0.44572289', '0.0098704764', '0.69225003', '0.82072186', '0.67800296', '0.90018762', '0.16817635', '0.83423587', '0.10982242', '0.81269544', '0.18154683', '0.90237032'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.74916802 0.96336211 0.4791692 ] [0.23658991 0.03060755 0.52323792] [0.49710273 0.3020473 0.56532543] [0.86924967 0.36494173 0.6438348 ] [0.08135247 0.64264049 0.68804305] [0.59721754 0.69253586 0.74431244] [0.76650142 0.98126782 0.78472035] [0.18076786 0.01709725 0.88596684] [0.91632826 0.37954769 0.97797829] [0.07782528 0.63734943 0.03086138] [0.80687559 0.97687765 0.14189149] [0.26456506 0.02811529 0.18984987] [0.42700655 0.2909185 0.24347456] [0.9014767 0.33487177 0.31333337] [0.1450827 0.65245692 0.34275833] [0.58816647 0.6891195 0.42574753] [0.44611757 0.31653609 0.91495997] [0.52894243 0.69338011 0.07713077] [0.17586479 0.33411505 0.10324323] [0.52574852 0.48655424 0.31542676] [0.516249 0.99242841 0.3168383 ] [0.89528547 0.6554933 0.5345931 ] [0.89694442 0.15834059 0.52894287] [0.45225503 0.50973922 0.68372979] [0.44572289 0.00987048 0.69225003] [0.82072186 0.67800296 0.90018762] [0.16817635 0.83423587 0.10982242] [0.81269544 0.18154683 0.90237032]] spacegroup = 1 cell = [[5.7479, 0, 0], [2.326391850824, 6.8729496547276, 0], [2.3390114241952, 2.3048009338379, 8.0417947731128]] ========================================= Step Time Energy fmax BFGS: 0 17:11:57 -161.554166 3.5213 BFGS: 1 17:11:57 -163.173803 3.0053 BFGS: 2 17:11:57 -164.602656 2.7953 BFGS: 3 17:11:57 -165.787744 2.4229 BFGS: 4 17:11:57 -166.792147 2.2502 BFGS: 5 17:11:58 -167.624523 2.1757 BFGS: 6 17:11:58 -168.236730 2.0916 BFGS: 7 17:11:58 -168.699355 2.0019 BFGS: 8 17:11:58 -169.062910 1.9152 BFGS: 9 17:11:58 -169.358610 1.8421 BFGS: 10 17:11:58 -169.607675 1.7835 BFGS: 11 17:11:58 -169.827387 1.7255 BFGS: 12 17:11:58 -170.023702 1.6615 BFGS: 13 17:11:58 -170.201661 1.5891 BFGS: 14 17:11:58 -170.365465 1.5156 BFGS: 15 17:11:58 -170.517928 1.4389 BFGS: 16 17:11:58 -170.661536 1.3636 BFGS: 17 17:11:58 -170.797252 1.2861 BFGS: 18 17:11:58 -170.926380 1.2120 BFGS: 19 17:11:59 -171.049376 1.1384 BFGS: 20 17:11:59 -171.166365 1.0636 BFGS: 21 17:11:59 -171.277312 0.9876 BFGS: 22 17:11:59 -171.382579 0.9098 BFGS: 23 17:11:59 -171.482388 0.8309 BFGS: 24 17:11:59 -171.576888 0.7513 BFGS: 25 17:11:59 -171.666553 0.6739 BFGS: 26 17:11:59 -171.751982 0.5994 BFGS: 27 17:11:59 -171.834076 0.6538 BFGS: 28 17:11:59 -171.913374 0.7441 BFGS: 29 17:11:59 -171.991015 0.8461 BFGS: 30 17:11:59 -172.069794 0.9811 BFGS: 31 17:11:59 -172.148245 1.0470 BFGS: 32 17:11:59 -172.222291 1.0960 BFGS: 33 17:11:59 -172.288698 1.0095 BFGS: 34 17:11:59 -172.346618 0.7716 BFGS: 35 17:11:59 -172.396494 0.4666 BFGS: 36 17:12:00 -172.432913 0.4191 BFGS: 37 17:12:00 -172.512194 0.3118 BFGS: 38 17:12:00 -172.538855 0.3776 BFGS: 39 17:12:00 -172.570298 0.4185 BFGS: 40 17:12:00 -172.590390 0.3423 BFGS: 41 17:12:00 -172.607480 0.8526 BFGS: 42 17:12:00 -172.620100 0.4260 BFGS: 43 17:12:00 -172.638142 0.3542 BFGS: 44 17:12:00 -172.649444 0.4353 BFGS: 45 17:12:00 -172.667347 0.3320 BFGS: 46 17:12:00 -172.713174 0.2503 BFGS: 47 17:12:00 -172.736291 0.5937 BFGS: 48 17:12:00 -172.755388 0.4403 BFGS: 49 17:12:00 -172.796661 0.6127 BFGS: 50 17:12:00 -172.834899 0.4283 BFGS: 51 17:12:01 -172.860626 0.5932 BFGS: 52 17:12:01 -172.894077 0.3774 BFGS: 53 17:12:01 -172.926453 0.3739 BFGS: 54 17:12:01 -172.961220 0.4412 BFGS: 55 17:12:01 -172.994293 0.5890 BFGS: 56 17:12:01 -173.032242 0.5976 BFGS: 57 17:12:01 -173.069187 0.6217 BFGS: 58 17:12:01 -173.106272 0.7288 BFGS: 59 17:12:01 -173.143844 0.8967 BFGS: 60 17:12:01 -173.186600 0.9904 BFGS: 61 17:12:01 -173.232522 1.0003 BFGS: 62 17:12:01 -173.275294 0.9474 BFGS: 63 17:12:01 -173.335361 0.8016 BFGS: 64 17:12:01 -173.407882 0.6708 BFGS: 65 17:12:01 -173.460196 0.5933 BFGS: 66 17:12:01 -173.528683 0.5237 BFGS: 67 17:12:01 -173.566272 0.5561 BFGS: 68 17:12:01 -173.611815 0.4663 BFGS: 69 17:12:01 -173.644274 0.5416 BFGS: 70 17:12:01 -173.673560 0.4659 BFGS: 71 17:12:01 -173.706940 0.3460 BFGS: 72 17:12:01 -173.729221 0.2988 BFGS: 73 17:12:01 -173.742160 0.2547 BFGS: 74 17:12:02 -173.757241 0.1746 BFGS: 75 17:12:02 -173.765446 0.2035 BFGS: 76 17:12:02 -173.772583 0.1966 BFGS: 77 17:12:02 -173.780095 0.1764 BFGS: 78 17:12:02 -173.788312 0.1897 BFGS: 79 17:12:02 -173.795987 0.2136 BFGS: 80 17:12:02 -173.803735 0.2451 BFGS: 81 17:12:02 -173.812076 0.2852 BFGS: 82 17:12:02 -173.821706 0.3225 BFGS: 83 17:12:02 -173.832730 0.3576 BFGS: 84 17:12:02 -173.845675 0.4014 BFGS: 85 17:12:02 -173.859262 0.4415 BFGS: 86 17:12:02 -173.873581 0.4758 BFGS: 87 17:12:02 -173.889959 0.5022 BFGS: 88 17:12:02 -173.907487 0.5705 BFGS: 89 17:12:03 -173.926767 0.6588 BFGS: 90 17:12:03 -173.946944 0.7482 BFGS: 91 17:12:03 -173.970393 0.8330 BFGS: 92 17:12:03 -173.991352 0.9169 BFGS: 93 17:12:03 -174.013828 0.9981 BFGS: 94 17:12:03 -174.036935 1.0814 BFGS: 95 17:12:03 -174.067200 1.1665 BFGS: 96 17:12:03 -174.107360 1.2536 BFGS: 97 17:12:03 -174.157115 1.3427 BFGS: 98 17:12:03 -174.216947 1.4337 BFGS: 99 17:12:03 -174.294032 1.5228 BFGS: 100 17:12:03 -174.391005 1.6151 BFGS: 101 17:12:03 -174.516827 1.7105 BFGS: 102 17:12:03 -174.676152 1.8218 BFGS: 103 17:12:03 -174.885473 1.9128 BFGS: 104 17:12:04 -175.152138 2.0568 BFGS: 105 17:12:04 -175.447988 2.3298 BFGS: 106 17:12:04 -175.774215 2.4750 BFGS: 107 17:12:04 -176.125066 2.3189 BFGS: 108 17:12:04 -176.516101 1.9266 BFGS: 109 17:12:04 -176.922517 1.7566 BFGS: 110 17:12:04 -177.339339 1.7498 BFGS: 111 17:12:05 -177.707633 1.7950 BFGS: 112 17:12:05 -178.062011 1.7099 BFGS: 113 17:12:05 -178.333435 1.5086 BFGS: 114 17:12:05 -178.582427 1.3399 BFGS: 115 17:12:05 -178.776579 1.5982 BFGS: 116 17:12:05 -178.948314 1.7047 BFGS: 117 17:12:05 -179.102915 1.8095 BFGS: 118 17:12:05 -179.246475 1.8322 BFGS: 119 17:12:05 -179.382619 1.8377 BFGS: 120 17:12:05 -179.513896 1.8091 BFGS: 121 17:12:05 -179.641296 1.7764 BFGS: 122 17:12:05 -179.765930 1.7220 BFGS: 123 17:12:05 -179.888184 1.6542 BFGS: 124 17:12:05 -180.007812 1.5662 BFGS: 125 17:12:06 -180.125288 1.4742 BFGS: 126 17:12:06 -180.240739 1.3687 BFGS: 127 17:12:06 -180.354281 1.2592 BFGS: 128 17:12:06 -180.465199 1.1500 BFGS: 129 17:12:06 -180.573065 1.0211 BFGS: 130 17:12:06 -180.677771 0.8908 BFGS: 131 17:12:06 -180.777941 0.7884 BFGS: 132 17:12:06 -180.873871 0.7124 BFGS: 133 17:12:06 -180.964946 0.6432 BFGS: 134 17:12:06 -181.050766 0.5669 BFGS: 135 17:12:06 -181.128988 0.4636 BFGS: 136 17:12:07 -181.201071 0.4021 BFGS: 137 17:12:07 -181.262038 0.4352 BFGS: 138 17:12:07 -181.312204 0.4454 BFGS: 139 17:12:07 -181.355223 0.4910 BFGS: 140 17:12:07 -181.395742 0.5398 BFGS: 141 17:12:07 -181.442961 0.5754 BFGS: 142 17:12:07 -181.500775 0.5797 BFGS: 143 17:12:07 -181.560564 0.5595 BFGS: 144 17:12:07 -181.620359 0.5503 BFGS: 145 17:12:07 -181.678293 0.5707 BFGS: 146 17:12:07 -181.745556 0.5650 BFGS: 147 17:12:07 -181.816671 0.6471 BFGS: 148 17:12:07 -181.896772 0.6660 BFGS: 149 17:12:07 -181.950260 0.6067 BFGS: 150 17:12:08 -182.016026 0.5940 BFGS: 151 17:12:08 -182.073913 0.5823 BFGS: 152 17:12:08 -182.130273 0.5683 BFGS: 153 17:12:08 -182.184557 0.5977 BFGS: 154 17:12:08 -182.222737 0.7871 BFGS: 155 17:12:08 -182.267804 0.9255 BFGS: 156 17:12:08 -182.318322 0.9724 BFGS: 157 17:12:08 -182.376127 0.9646 BFGS: 158 17:12:08 -182.439098 0.8784 BFGS: 159 17:12:08 -182.523031 0.8045 BFGS: 160 17:12:08 -182.595362 0.8216 BFGS: 161 17:12:08 -182.667015 0.8974 BFGS: 162 17:12:08 -182.751950 0.9478 BFGS: 163 17:12:08 -182.874362 1.0120 BFGS: 164 17:12:08 -183.016608 1.0439 BFGS: 165 17:12:09 -183.155103 1.0743 BFGS: 166 17:12:09 -183.286305 1.0228 BFGS: 167 17:12:09 -183.414271 1.1258 BFGS: 168 17:12:09 -183.546119 1.2776 BFGS: 169 17:12:09 -183.680868 1.3783 BFGS: 170 17:12:09 -183.824035 1.4184 BFGS: 171 17:12:09 -183.972775 1.4667 BFGS: 172 17:12:09 -184.126851 1.5062 BFGS: 173 17:12:09 -184.282174 1.5692 BFGS: 174 17:12:09 -184.442975 1.5052 BFGS: 175 17:12:09 -184.600380 1.4043 BFGS: 176 17:12:09 -184.772971 1.2006 BFGS: 177 17:12:09 -184.966472 1.1840 BFGS: 178 17:12:10 -185.189956 1.0095 BFGS: 179 17:12:10 -185.358667 0.9086 BFGS: 180 17:12:10 -185.549147 0.9835 BFGS: 181 17:12:10 -185.684366 0.8770 BFGS: 182 17:12:10 -185.817562 0.9157 BFGS: 183 17:12:10 -185.939719 0.8885 BFGS: 184 17:12:10 -186.058357 0.8337 BFGS: 185 17:12:10 -186.184806 0.7331 BFGS: 186 17:12:10 -186.291514 0.8325 BFGS: 187 17:12:10 -186.407718 0.9820 BFGS: 188 17:12:10 -186.521396 0.9241 BFGS: 189 17:12:11 -186.632146 0.9871 BFGS: 190 17:12:11 -186.753331 0.9532 BFGS: 191 17:12:11 -186.865576 1.0006 BFGS: 192 17:12:11 -186.992221 1.0264 BFGS: 193 17:12:11 -187.131787 1.0671 BFGS: 194 17:12:11 -187.302345 1.0792 BFGS: 195 17:12:11 -187.430178 1.0297 BFGS: 196 17:12:11 -187.551494 0.9936 BFGS: 197 17:12:11 -187.671728 0.9522 BFGS: 198 17:12:11 -187.792291 0.9041 BFGS: 199 17:12:12 -187.903895 0.8013 BFGS: 200 17:12:12 -188.013319 0.7903 BFGS: 201 17:12:12 -188.109034 0.8861 BFGS: 202 17:12:12 -188.206554 0.9003 BFGS: 203 17:12:12 -188.279761 0.9127 BFGS: 204 17:12:12 -188.385170 0.9105 BFGS: 205 17:12:12 -188.466810 1.0131 BFGS: 206 17:12:12 -188.557025 1.1188 BFGS: 207 17:12:12 -188.648870 1.2142 BFGS: 208 17:12:12 -188.750754 1.2960 BFGS: 209 17:12:12 -188.862085 1.2746 BFGS: 210 17:12:13 -188.976998 1.2333 BFGS: 211 17:12:13 -189.086303 1.1211 BFGS: 212 17:12:13 -189.190965 0.9318 BFGS: 213 17:12:13 -189.276562 0.6916 BFGS: 214 17:12:13 -189.362020 0.7362 BFGS: 215 17:12:13 -189.431054 0.6421 BFGS: 216 17:12:13 -189.486313 0.3714 BFGS: 217 17:12:13 -189.518422 0.3261 BFGS: 218 17:12:13 -189.547579 0.3437 BFGS: 219 17:12:13 -189.574934 0.3772 BFGS: 220 17:12:13 -189.596459 0.4055 BFGS: 221 17:12:14 -189.620108 0.4247 BFGS: 222 17:12:14 -189.658020 0.3925 BFGS: 223 17:12:14 -189.687197 0.3672 BFGS: 224 17:12:14 -189.713513 0.3242 BFGS: 225 17:12:14 -189.733415 0.3711 BFGS: 226 17:12:14 -189.754524 0.4069 BFGS: 227 17:12:14 -189.778298 0.3605 BFGS: 228 17:12:14 -189.800566 0.2706 BFGS: 229 17:12:14 -189.814981 0.1735 BFGS: 230 17:12:15 -189.824650 0.1782 BFGS: 231 17:12:15 -189.831453 0.1430 BFGS: 232 17:12:15 -189.836486 0.1466 BFGS: 233 17:12:15 -189.839763 0.1321 BFGS: 234 17:12:15 -189.841864 0.1135 BFGS: 235 17:12:15 -189.843682 0.0885 BFGS: 236 17:12:15 -189.845532 0.0793 BFGS: 237 17:12:15 -189.847073 0.0673 BFGS: 238 17:12:15 -189.848303 0.0834 BFGS: 239 17:12:15 -189.849299 0.0695 BFGS: 240 17:12:15 -189.850176 0.0589 BFGS: 241 17:12:15 -189.850898 0.0541 BFGS: 242 17:12:15 -189.851551 0.0532 BFGS: 243 17:12:15 -189.852160 0.0687 BFGS: 244 17:12:15 -189.852794 0.0559 BFGS: 245 17:12:15 -189.853376 0.0483 BFGS: 246 17:12:16 -189.853913 0.0554 BFGS: 247 17:12:16 -189.854486 0.0628 BFGS: 248 17:12:16 -189.855065 0.0693 BFGS: 249 17:12:16 -189.855809 0.0750 BFGS: 250 17:12:16 -189.856649 0.0698 BFGS: 251 17:12:16 -189.857695 0.0745 BFGS: 252 17:12:16 -189.858548 0.0617 BFGS: 253 17:12:16 -189.859305 0.0539 BFGS: 254 17:12:16 -189.859909 0.0608 BFGS: 255 17:12:16 -189.860566 0.0656 BFGS: 256 17:12:17 -189.861334 0.0569 BFGS: 257 17:12:17 -189.862175 0.0584 BFGS: 258 17:12:17 -189.863064 0.0618 BFGS: 259 17:12:17 -189.864277 0.0973 BFGS: 260 17:12:17 -189.865685 0.1189 BFGS: 261 17:12:17 -189.869614 0.1477 BFGS: 262 17:12:17 -189.874161 0.2161 BFGS: 263 17:12:17 -189.880808 0.2647 BFGS: 264 17:12:17 -189.890113 0.2693 BFGS: 265 17:12:17 -189.901610 0.3096 BFGS: 266 17:12:17 -189.911733 0.2812 BFGS: 267 17:12:17 -189.929419 0.2990 BFGS: 268 17:12:17 -189.952015 0.3081 BFGS: 269 17:12:17 -189.973895 0.3072 BFGS: 270 17:12:18 -189.997641 0.2804 BFGS: 271 17:12:18 -190.014582 0.3341 BFGS: 272 17:12:18 -190.027447 0.3636 BFGS: 273 17:12:18 -190.042507 0.2582 BFGS: 274 17:12:18 -190.057894 0.2224 BFGS: 275 17:12:18 -190.068431 0.1877 BFGS: 276 17:12:18 -190.077634 0.1548 BFGS: 277 17:12:18 -190.082663 0.1450 BFGS: 278 17:12:18 -190.088090 0.1358 BFGS: 279 17:12:18 -190.091978 0.1455 BFGS: 280 17:12:18 -190.095626 0.1378 BFGS: 281 17:12:18 -190.098120 0.1164 BFGS: 282 17:12:18 -190.100038 0.1064 BFGS: 283 17:12:18 -190.101726 0.0936 BFGS: 284 17:12:19 -190.103494 0.1059 BFGS: 285 17:12:19 -190.104980 0.0944 BFGS: 286 17:12:19 -190.106090 0.0821 BFGS: 287 17:12:19 -190.106915 0.0671 BFGS: 288 17:12:19 -190.107586 0.0674 BFGS: 289 17:12:19 -190.108142 0.0515 BFGS: 290 17:12:19 -190.108526 0.0473 BFGS: 291 17:12:19 -190.108822 0.0406 BFGS: 292 17:12:19 -190.109105 0.0354 BFGS: 293 17:12:19 -190.109335 0.0294 BFGS: 294 17:12:19 -190.109491 0.0237 BFGS: 295 17:12:19 -190.109588 0.0191 BFGS: 296 17:12:19 -190.109649 0.0176 BFGS: 297 17:12:19 -190.109698 0.0186 BFGS: 298 17:12:19 -190.109736 0.0143 BFGS: 299 17:12:19 -190.109765 0.0128 BFGS: 300 17:12:19 -190.109790 0.0117 BFGS: 301 17:12:19 -190.109813 0.0105 BFGS: 302 17:12:19 -190.109835 0.0095 BFGS: 303 17:12:19 -190.109857 0.0088 BFGS: 304 17:12:20 -190.109879 0.0087 BFGS: 305 17:12:20 -190.109903 0.0108 BFGS: 306 17:12:20 -190.109928 0.0096 BFGS: 307 17:12:20 -190.109952 0.0093 BFGS: 308 17:12:20 -190.109974 0.0089 BFGS: 309 17:12:20 -190.109994 0.0095 BFGS: 310 17:12:20 -190.110014 0.0120 BFGS: 311 17:12:20 -190.110034 0.0106 BFGS: 312 17:12:20 -190.110049 0.0078 BFGS: 313 17:12:20 -190.110059 0.0067 BFGS: 314 17:12:20 -190.110068 0.0064 BFGS: 315 17:12:20 -190.110076 0.0066 BFGS: 316 17:12:20 -190.110084 0.0063 BFGS: 317 17:12:20 -190.110090 0.0054 BFGS: 318 17:12:20 -190.110096 0.0056 BFGS: 319 17:12:20 -190.110102 0.0055 BFGS: 320 17:12:20 -190.110106 0.0054 BFGS: 321 17:12:20 -190.110110 0.0044 BFGS: 322 17:12:20 -190.110113 0.0037 BFGS: 323 17:12:20 -190.110116 0.0036 BFGS: 324 17:12:20 -190.110118 0.0033 BFGS: 325 17:12:20 -190.110120 0.0028 BFGS: 326 17:12:20 -190.110121 0.0021 BFGS: 327 17:12:20 -190.110122 0.0021 BFGS: 328 17:12:21 -190.110122 0.0024 BFGS: 329 17:12:21 -190.110123 0.0024 BFGS: 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Maximum force component: 1.1520761575416455e-08 eV/Angstrom Maximum stress component: 3.9996974909370394e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.72214616 0.95650639 0.45658462] [0.19107711 0.99461625 0.57395391] [0.45276665 0.32572073 0.58557026] [0.88937621 0.34099356 0.63300117] [0.15106574 0.67209803 0.64461753] [0.6199967 0.7102079 0.76198681] [0.55434894 0.93497471 0.84436671] [0.06053023 0.93603918 0.9080311 ] [0.0204203 0.40252086 0.95236306] [0.92265007 0.58942017 0.07022648] [0.90129149 0.05316119 0.09361674] [0.41949278 0.07729412 0.14834495] [0.32172256 0.26419343 0.26620837] [0.81797692 0.28363355 0.35001546] [0.28161263 0.7306751 0.31054033] [0.78779391 0.73173958 0.37420472] [0.52416594 0.38308073 0.86855597] [0.44085137 0.61355309 0.12495469] [0.17107143 0.33335714 0.10928572] [0.52659592 0.50466508 0.32260663] [0.4986143 0.97593211 0.34547555] [0.91765571 0.65102884 0.54469719] [0.87434141 0.20552953 0.52805695] [0.46780144 0.46118475 0.69051448] [0.42448714 0.01568544 0.67387424] [0.84352856 0.69078218 0.87309588] [0.17107143 0.83335714 0.10928572] [0.81554693 0.16204921 0.8959648 ]] cellpar = Cell([[4.8237901431576535, -0.06682699610626831, 1.1658757504503285], [1.8948070756330062, 6.798715449280343, 1.3139088291687782], [3.5910436340987095, 3.3029430988843944, 7.643084609522903]]) forces = [[ 6.15605689e-09 1.03007405e-09 -5.60358859e-09] [ 4.95838455e-09 8.24106205e-09 -5.41545808e-09] [-4.77572049e-09 2.61634447e-09 2.09685935e-09] [-6.99113981e-09 -3.94264261e-09 5.29556335e-09] [ 8.72965002e-09 -2.55271563e-10 -3.29836970e-09] [ 6.17647174e-09 5.59720105e-11 -1.99519164e-09] [-5.21956617e-09 2.65535143e-10 7.21657474e-09] [-6.71115456e-09 -4.70470435e-09 5.35528812e-09] [-1.21155626e-09 -8.76420679e-10 -3.72449051e-09] [-9.12478468e-10 -3.82445353e-09 -5.55510961e-10] [ 1.04012852e-08 2.66321199e-09 -1.15207616e-08] [ 6.58774761e-09 3.03115292e-09 -2.22666859e-09] [-3.53882948e-09 -1.17750077e-09 7.49413383e-10] [-8.07160163e-09 -1.63935885e-09 4.69415574e-09] [-2.94125441e-09 -6.58708635e-10 3.30006600e-09] [-1.68446919e-09 9.52591982e-11 -1.93970666e-09] [ 5.20691210e-09 3.79131920e-09 -4.75620435e-09] [-4.50403970e-10 -1.47765308e-09 4.20012313e-09] [ 1.07016430e-09 -2.68584433e-09 -2.13103276e-09] [ 5.13064250e-09 -1.33881891e-09 7.71497967e-11] [ 3.92731899e-09 2.06103892e-09 -9.38994308e-10] [-4.43472284e-09 7.96954474e-10 2.66860090e-09] [-3.40553144e-09 -1.42099952e-09 2.83347382e-09] [-4.14586065e-09 -2.95934132e-09 5.25577557e-09] [-2.02764017e-09 -1.34897156e-09 -5.05257557e-10] [-3.98122785e-10 3.58771530e-09 -1.19551527e-09] [ 1.96295859e-10 -2.28706005e-09 -1.22595734e-09] [-1.62087658e-09 2.36210368e-09 3.28966442e-09]] stress = [-3.99969749e-10 3.78683604e-10 -3.51990667e-10 1.66905400e-11 -1.76576812e-10 -2.37258870e-10] energy per atom = -6.789647343651004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B5_aP28_1_18a_10a, while relaxed is A9B5_aP28_2_9i_ac4i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.