element(s): ['O', 'Ti'] AFLOW prototype label: A17B9_aP52_2_17i_ac8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6591', '1.2843385', '2.6567122', '96.2847', '90.0197', '108.5738', '0.3615821', '0.68002346', '0.40132321', '0.29533194', '0.045116968', '0.48060096', '0.066221815', '0.33004407', '0.45662691', '0.54209059', '0.39841224', '0.42747168', '0.64583124', '0.83171631', '0.0091079226', '0.8909419', '0.73477809', '0.35589214', '0.62130838', '0.054279426', '0.33407384', '0.12917941', '0.11872109', '0.30420624', '0.95708949', '0.38963679', '0.27089723', '0.1275087', '0.78614444', '0.034545846', '0.29025753', '0.51228433', '0.078185529', '0.77097439', '0.46664047', '0.10576376', '0.063649981', '0.13334298', '0.12407539', '0.54238557', '0.086758429', '0.15108719', '0.70833236', '0.81226684', '0.19232793', '0.18379744', '0.75821672', '0.21588686', '0.480777', '0.43776553', '0.24132981', '0.41318275', '0.29746164', '0.11471864', '0.41448817', '0.79962376', '0.11477432', '0.83237356', '0.097448401', '0.231047', '0.83908187', '0.60279637', '0.22657376', '0.26210513', '0.90785207', '0.34342242', '0.25062011', '0.39938984', '0.34095316', '0.70051341', '0.69106171', '0.45806461', '0.69548655', '0.1918108', '0.45975711'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.3615821 0.68002346 0.40132321] [0.29533194 0.04511697 0.48060096] [0.06622182 0.33004407 0.45662691] [0.54209059 0.39841224 0.42747168] [0.64583124 0.83171631 0.00910792] [0.8909419 0.73477809 0.35589214] [0.62130838 0.05427943 0.33407384] [0.12917941 0.11872109 0.30420624] [0.95708949 0.38963679 0.27089723] [0.1275087 0.78614444 0.03454585] [0.29025753 0.51228433 0.07818553] [0.77097439 0.46664047 0.10576376] [0.06364998 0.13334298 0.12407539] [0.54238557 0.08675843 0.15108719] [0.70833236 0.81226684 0.19232793] [0.18379744 0.75821672 0.21588686] [0.480777 0.43776553 0.24132981] [0. 0. 0. ] [0. 0.5 0. ] [0.41318275 0.29746164 0.11471864] [0.41448817 0.79962376 0.11477432] [0.83237356 0.0974484 0.231047 ] [0.83908187 0.60279637 0.22657376] [0.26210513 0.90785207 0.34342242] [0.25062011 0.39938984 0.34095316] [0.70051341 0.69106171 0.45806461] [0.69548655 0.1918108 0.45975711]] spacegroup = 2 cell = [[5.6591, 0, 0], [-2.3151098298565, 6.8896297226848, 0], [-0.0051693443510395, -1.7379922398035, 14.933805724338]] ========================================= Step Time Energy fmax BFGS: 0 13:47:39 -169.200457 2.9258 BFGS: 1 13:47:39 -171.715111 2.3711 BFGS: 2 13:47:39 -174.557927 2.1316 BFGS: 3 13:47:39 -176.786317 1.7336 BFGS: 4 13:47:39 -178.732675 1.7511 BFGS: 5 13:47:40 -180.586087 1.7861 BFGS: 6 13:47:40 -182.306418 1.8492 BFGS: 7 13:47:40 -184.025974 1.9569 BFGS: 8 13:47:40 -185.573180 2.2298 BFGS: 9 13:47:40 -187.236548 2.7395 BFGS: 10 13:47:41 -188.894684 3.2271 BFGS: 11 13:47:41 -190.547082 3.6466 BFGS: 12 13:47:41 -192.198201 3.9776 BFGS: 13 13:47:41 -193.871049 4.2124 BFGS: 14 13:47:42 -195.601650 4.4172 BFGS: 15 13:47:42 -197.430343 4.5505 BFGS: 16 13:47:42 -199.387724 4.5871 BFGS: 17 13:47:42 -201.538304 4.5178 BFGS: 18 13:47:42 -203.833209 4.3616 BFGS: 19 13:47:43 -206.081568 4.4532 BFGS: 20 13:47:43 -208.324075 4.4519 BFGS: 21 13:47:43 -210.652072 4.3354 BFGS: 22 13:47:43 -213.216744 4.1265 BFGS: 23 13:47:43 -215.679672 3.9938 BFGS: 24 13:47:44 -217.925455 4.0225 BFGS: 25 13:47:44 -220.596754 3.9629 BFGS: 26 13:47:44 -223.282537 3.7792 BFGS: 27 13:47:44 -226.039525 3.7778 BFGS: 28 13:47:45 -228.870041 4.0277 BFGS: 29 13:47:46 -231.722682 4.1183 BFGS: 30 13:47:46 -233.937467 4.0972 BFGS: 31 13:47:47 -236.194852 3.9756 BFGS: 32 13:47:47 -237.905526 3.8181 BFGS: 33 13:47:47 -239.251362 4.3761 BFGS: 34 13:47:47 -240.668694 6.3915 BFGS: 35 13:47:47 -241.974964 6.3753 BFGS: 36 13:47:47 -243.093871 5.0074 BFGS: 37 13:47:47 -244.145060 11.5216 BFGS: 38 13:47:48 -245.069900 5.3896 BFGS: 39 13:47:48 -245.781828 5.2828 BFGS: 40 13:47:48 -246.478871 6.3627 BFGS: 41 13:47:48 -247.165450 4.9047 BFGS: 42 13:47:48 -247.888660 4.7754 BFGS: 43 13:47:48 -248.591501 4.8399 BFGS: 44 13:47:48 -249.232274 4.9398 BFGS: 45 13:47:48 -249.832754 5.1493 BFGS: 46 13:47:49 -250.448340 4.9419 BFGS: 47 13:47:49 -251.058929 4.8558 BFGS: 48 13:47:49 -251.674535 4.7082 BFGS: 49 13:47:50 -252.296412 4.5610 BFGS: 50 13:47:50 -252.922751 4.3762 BFGS: 51 13:47:51 -253.549125 4.0822 BFGS: 52 13:47:51 -254.170025 3.5770 BFGS: 53 13:47:52 -254.779586 3.0073 BFGS: 54 13:47:52 -255.375572 2.9948 BFGS: 55 13:47:52 -255.955849 2.9751 BFGS: 56 13:47:52 -256.548893 2.9533 BFGS: 57 13:47:53 -257.146195 2.9291 BFGS: 58 13:47:53 -257.732933 3.1281 BFGS: 59 13:47:53 -258.306571 3.2764 BFGS: 60 13:47:53 -258.868158 3.3919 BFGS: 61 13:47:54 -259.419853 3.5008 BFGS: 62 13:47:54 -259.964663 3.5623 BFGS: 63 13:47:54 -260.497656 3.5234 BFGS: 64 13:47:54 -261.024279 6.6994 BFGS: 65 13:47:54 -261.416835 345.2069 BFGS: 66 13:47:54 -261.931844 26.8184 BFGS: 67 13:47:54 -262.279486 18.6792 BFGS: 68 13:47:54 -262.385348 63.2538 BFGS: 69 13:47:55 -263.214131 5.7219 BFGS: 70 13:47:55 -264.135308 7.8179 BFGS: 71 13:47:55 -264.920842 6.9931 BFGS: 72 13:47:55 -265.631699 6.6146 BFGS: 73 13:47:55 -266.338366 7.3166 BFGS: 74 13:47:55 -267.101271 8.0202 BFGS: 75 13:47:56 -267.693793 7.5372 BFGS: 76 13:47:56 -268.300680 8.1995 BFGS: 77 13:47:56 -268.912464 7.7245 BFGS: 78 13:47:56 -269.518146 7.6908 BFGS: 79 13:47:56 -270.130416 7.2879 BFGS: 80 13:47:57 -270.744400 6.9679 BFGS: 81 13:47:57 -271.374377 6.6662 BFGS: 82 13:47:57 -272.023969 6.5775 BFGS: 83 13:47:58 -272.728225 7.0355 BFGS: 84 13:47:58 -273.512477 7.3336 BFGS: 85 13:47:59 -274.386091 6.7396 BFGS: 86 13:47:59 -275.177052 6.3467 BFGS: 87 13:48:00 -276.217881 7.1176 BFGS: 88 13:48:01 -277.562215 7.2882 BFGS: 89 13:48:02 -278.411282 7.9193 BFGS: 90 13:48:02 -279.297832 9.0779 BFGS: 91 13:48:02 -280.200338 9.6639 BFGS: 92 13:48:02 -280.999064 10.1917 BFGS: 93 13:48:02 -281.527746 11.2855 BFGS: 94 13:48:02 -282.643035 14.0512 BFGS: 95 13:48:02 -283.750370 16.4062 BFGS: 96 13:48:03 -284.812174 16.5714 BFGS: 97 13:48:03 -285.210886 38.0998 BFGS: 98 13:48:04 -285.313023 39.0433 BFGS: 99 13:48:04 -285.568910 35.3227 BFGS: 100 13:48:04 -286.115383 23.2857 BFGS: 101 13:48:04 -286.815852 11.7798 BFGS: 102 13:48:05 -287.415173 8.7937 BFGS: 103 13:48:05 -288.071706 6.4651 BFGS: 104 13:48:05 -288.620578 5.8154 BFGS: 105 13:48:06 -289.058299 9.4600 BFGS: 106 13:48:06 -289.398262 17.7238 BFGS: 107 13:48:06 -289.830870 16.3718 BFGS: 108 13:48:06 -290.026183 68.3527 BFGS: 109 13:48:07 -290.097132 55.4956 BFGS: 110 13:48:07 -290.470713 26.2131 BFGS: 111 13:48:07 -290.482233 25.3652 BFGS: 112 13:48:07 -290.581473 17.4180 BFGS: 113 13:48:07 -291.296109 18.1921 BFGS: 114 13:48:07 -291.747197 21.6617 BFGS: 115 13:48:07 -292.208087 16.5642 BFGS: 116 13:48:07 -292.667187 15.2547 BFGS: 117 13:48:07 -293.129345 12.8153 BFGS: 118 13:48:07 -293.579046 19.4623 BFGS: 119 13:48:07 -294.023560 14.6847 BFGS: 120 13:48:08 -294.095650 572.4423 BFGS: 121 13:48:08 -294.262002 1542.2151 BFGS: 122 13:48:08 -294.643462 346.0713 BFGS: 123 13:48:08 -294.950369 201.6992 BFGS: 124 13:48:08 -295.325439 179.0928 BFGS: 125 13:48:08 -295.771269 183.2351 BFGS: 126 13:48:08 -296.179349 170.8668 BFGS: 127 13:48:08 -296.640605 168.0461 BFGS: 128 13:48:08 -297.238348 161.5459 BFGS: 129 13:48:08 -298.500029 218.0008 BFGS: 130 13:48:08 -299.205004 304.6500 BFGS: 131 13:48:08 -300.046643 527.4928 BFGS: 132 13:48:09 -300.695420 520.2222 BFGS: 133 13:48:09 -301.357437 784.9984 BFGS: 134 13:48:10 -301.895961 397.5327 BFGS: 135 13:48:10 -303.043829 279.3313 BFGS: 136 13:48:11 -304.161547 298.7008 BFGS: 137 13:48:11 -305.343546 252.1776 BFGS: 138 13:48:11 -306.601665 215.2343 BFGS: 139 13:48:12 -307.847610 185.1011 BFGS: 140 13:48:12 -309.535475 150.3719 BFGS: 141 13:48:12 -311.047925 123.1475 BFGS: 142 13:48:13 -312.478914 99.1912 BFGS: 143 13:48:13 -313.826890 78.4665 BFGS: 144 13:48:13 -315.115591 62.5412 BFGS: 145 13:48:13 -316.634445 51.5103 BFGS: 146 13:48:14 -318.270389 45.0950 BFGS: 147 13:48:14 -319.979371 43.5415 BFGS: 148 13:48:14 -321.259927 35.8877 BFGS: 149 13:48:14 -322.663490 34.5753 BFGS: 150 13:48:15 -323.900631 35.2113 BFGS: 151 13:48:15 -325.266579 35.7631 BFGS: 152 13:48:15 -326.606239 36.2283 BFGS: 153 13:48:15 -327.959941 36.4589 BFGS: 154 13:48:16 -329.260880 37.4174 BFGS: 155 13:48:16 -330.519727 38.4236 BFGS: 156 13:48:16 -331.763954 41.8891 BFGS: 157 13:48:16 -333.000234 44.9401 BFGS: 158 13:48:17 -334.234104 48.7633 BFGS: 159 13:48:17 -335.468065 52.4932 BFGS: 160 13:48:17 -336.715515 56.3146 BFGS: 161 13:48:17 -338.009025 59.3093 BFGS: 162 13:48:18 -339.351594 62.0009 BFGS: 163 13:48:18 -340.801016 62.7439 BFGS: 164 13:48:18 -342.314097 66.4695 BFGS: 165 13:48:18 -343.874078 77.5562 BFGS: 166 13:48:18 -343.934444 116.1735 BFGS: 167 13:48:19 -345.232695 176.6712 BFGS: 168 13:48:19 -343.014416 59.6316 BFGS: 169 13:48:20 -342.534866 40.3820 BFGS: 170 13:48:20 -344.310482 33.1485 BFGS: 171 13:48:20 -345.249004 49.4459 BFGS: 172 13:48:21 -343.243411 227.2713 BFGS: 173 13:48:21 -339.527910 50.6054 BFGS: 174 13:48:22 -340.035486 75.9177 BFGS: 175 13:48:22 -342.757908 59.5568 BFGS: 176 13:48:22 -343.811114 47.7064 BFGS: 177 13:48:23 -345.144797 44.0380 BFGS: 178 13:48:23 -345.890949 64.1354 BFGS: 179 13:48:23 -346.768866 53.4957 BFGS: 180 13:48:24 -347.517381 94.8763 BFGS: 181 13:48:24 -348.369562 113.3510 BFGS: 182 13:48:24 -349.299970 111.1223 BFGS: 183 13:48:25 -350.021072 133.1558 BFGS: 184 13:48:25 -349.413827 242.5007 BFGS: 185 13:48:25 -350.146422 90.1936 BFGS: 186 13:48:26 -350.901563 70.2561 BFGS: 187 13:48:26 -351.788728 66.1551 BFGS: 188 13:48:27 -352.519912 104.8623 BFGS: 189 13:48:27 -352.671996 153.1499 BFGS: 190 13:48:27 -353.186626 92.2701 BFGS: 191 13:48:28 -353.737909 129.3252 BFGS: 192 13:48:28 -354.294915 114.9090 BFGS: 193 13:48:29 -354.859545 132.0361 BFGS: 194 13:48:29 -354.568667 654.3213 BFGS: 195 13:48:30 -354.879053 642.5344 BFGS: 196 13:48:30 -355.827242 342.3941 BFGS: 197 13:48:30 -355.971012 188.2183 BFGS: 198 13:48:31 -357.358296 165.2142 BFGS: 199 13:48:31 -358.358752 88.6723 BFGS: 200 13:48:32 -359.074281 69.6279 BFGS: 201 13:48:32 -359.780781 58.3742 BFGS: 202 13:48:32 -360.518562 57.0508 BFGS: 203 13:48:33 -361.046134 48.1742 BFGS: 204 13:48:33 -361.789056 50.7301 BFGS: 205 13:48:33 -362.459833 53.0232 BFGS: 206 13:48:34 -363.208347 62.2949 BFGS: 207 13:48:34 -363.861954 57.3503 BFGS: 208 13:48:35 -364.479894 57.8478 BFGS: 209 13:48:35 -364.957165 58.4977 BFGS: 210 13:48:35 -365.169993 59.5884 BFGS: 211 13:48:36 -365.875959 61.5556 BFGS: 212 13:48:36 -365.955398 132.3811 BFGS: 213 13:48:37 -366.471120 63.2709 BFGS: 214 13:48:37 -366.960953 62.6067 BFGS: 215 13:48:37 -367.151389 61.7759 BFGS: 216 13:48:38 -367.889498 60.8912 BFGS: 217 13:48:38 -368.082980 61.6087 BFGS: 218 13:48:39 -368.069213 62.1091 BFGS: 219 13:48:39 -368.517083 79.1242 BFGS: 220 13:48:40 -368.927744 64.2729 BFGS: 221 13:48:40 -369.135543 247.2454 BFGS: 222 13:48:41 -369.354539 313.1983 BFGS: 223 13:48:41 -369.974032 68.8372 BFGS: 224 13:48:42 -370.316850 71.0738 BFGS: 225 13:48:42 -370.666917 73.7716 BFGS: 226 13:48:43 -371.002889 75.5902 BFGS: 227 13:48:44 -371.301483 77.7427 BFGS: 228 13:48:44 -371.472816 144.5793 BFGS: 229 13:48:44 -371.742453 119.4126 BFGS: 230 13:48:45 -371.988119 84.4097 BFGS: 231 13:48:45 -372.217698 87.0925 BFGS: 232 13:48:46 -372.464286 90.3215 BFGS: 233 13:48:46 -372.727487 93.6595 BFGS: 234 13:48:46 -373.068070 96.5588 BFGS: 235 13:48:46 -373.406321 99.6797 BFGS: 236 13:48:47 -373.704258 102.9495 BFGS: 237 13:48:47 -373.997495 115.2394 BFGS: 238 13:48:47 -374.292336 112.7959 BFGS: 239 13:48:47 -374.570947 114.9306 BFGS: 240 13:48:47 -374.855569 123.7544 BFGS: 241 13:48:48 -375.148286 136.4672 BFGS: 242 13:48:48 -375.495239 156.2804 BFGS: 243 13:48:48 -375.843071 183.0851 BFGS: 244 13:48:48 -376.176753 214.9036 BFGS: 245 13:48:48 -376.534805 255.7325 BFGS: 246 13:48:49 -376.903910 308.0433 BFGS: 247 13:48:49 -377.302046 350.7755 BFGS: 248 13:48:49 -377.672966 1881.3880 BFGS: 249 13:48:49 -377.483159 4982.6888 BFGS: 250 13:48:49 -377.861322 2707.0377 BFGS: 251 13:48:50 -378.529058 474.7019 BFGS: 252 13:48:50 -376.843464 1734.7700 BFGS: 253 13:48:50 -377.472101 906.6412 BFGS: 254 13:48:50 -380.176016 695.8169 BFGS: 255 13:48:51 -380.196615 378.6544 BFGS: 256 13:48:51 -381.886993 616.4513 BFGS: 257 13:48:51 -383.152265 326.2989 BFGS: 258 13:48:51 -383.920752 244.4464 BFGS: 259 13:48:51 -384.630970 211.8788 BFGS: 260 13:48:52 -385.282530 199.5149 BFGS: 261 13:48:52 -385.952415 194.9035 BFGS: 262 13:48:52 -386.646549 185.0883 BFGS: 263 13:48:52 -387.371077 183.2113 BFGS: 264 13:48:52 -388.032600 189.8996 BFGS: 265 13:48:53 -388.723267 192.5490 BFGS: 266 13:48:53 -389.968280 191.1229 BFGS: 267 13:48:53 -390.966240 188.2628 BFGS: 268 13:48:53 -391.798163 191.7690 BFGS: 269 13:48:53 -392.664169 195.7542 BFGS: 270 13:48:54 -394.048065 202.3157 BFGS: 271 13:48:54 -395.911222 203.1117 BFGS: 272 13:48:54 -398.430430 187.8190 BFGS: 273 13:48:54 -400.684461 177.8374 BFGS: 274 13:48:54 -403.271435 171.1840 BFGS: 275 13:48:55 -405.705116 169.0701 BFGS: 276 13:48:55 -407.835892 166.4711 BFGS: 277 13:48:55 -409.784374 165.1436 BFGS: 278 13:48:55 -411.607171 161.5319 BFGS: 279 13:48:56 -413.419103 158.8049 BFGS: 280 13:48:56 -415.325822 155.7632 BFGS: 281 13:48:56 -417.524889 151.6318 BFGS: 282 13:48:56 -419.552133 148.4674 BFGS: 283 13:48:56 -421.748714 145.6786 BFGS: 284 13:48:57 -423.855666 140.9627 BFGS: 285 13:48:57 -425.380402 135.7812 BFGS: 286 13:48:57 -428.360497 138.3555 BFGS: 287 13:48:57 -430.021601 143.6058 BFGS: 288 13:48:57 -433.904798 158.7418 BFGS: 289 13:48:58 -436.675899 167.6038 BFGS: 290 13:48:58 -439.589575 174.2518 BFGS: 291 13:48:58 -442.530844 180.6785 BFGS: 292 13:48:58 -444.808646 181.1778 BFGS: 293 13:48:59 -447.165616 179.4386 BFGS: 294 13:48:59 -450.471735 182.9604 BFGS: 295 13:48:59 -453.771826 185.9106 BFGS: 296 13:48:59 -457.407953 189.1801 BFGS: 297 13:49:00 -462.407496 176.8002 BFGS: 298 13:49:00 -467.490009 166.4604 BFGS: 299 13:49:00 -472.835211 154.6865 BFGS: 300 13:49:00 -478.473877 142.9963 BFGS: 301 13:49:00 -484.276394 132.0671 BFGS: 302 13:49:00 -490.162371 122.8360 BFGS: 303 13:49:01 -496.168670 115.3624 BFGS: 304 13:49:01 -502.350944 109.6602 BFGS: 305 13:49:01 -508.753469 105.9457 BFGS: 306 13:49:01 -515.260926 99.6021 BFGS: 307 13:49:01 -521.839582 96.6146 BFGS: 308 13:49:01 -528.541215 93.2893 BFGS: 309 13:49:01 -535.241935 89.6093 BFGS: 310 13:49:01 -542.008837 83.7372 BFGS: 311 13:49:01 -548.792673 74.8162 BFGS: 312 13:49:01 -555.603287 65.9109 BFGS: 313 13:49:01 -562.358459 61.0148 BFGS: 314 13:49:01 -568.657962 60.6770 BFGS: 315 13:49:01 -574.495640 74.3819 BFGS: 316 13:49:01 -580.076181 96.7678 BFGS: 317 13:49:01 -585.469075 113.9789 BFGS: 318 13:49:01 -589.785781 127.1648 BFGS: 319 13:49:01 -593.350631 128.1059 BFGS: 320 13:49:02 -595.316505 127.2063 BFGS: 321 13:49:02 -599.442621 116.4059 BFGS: 322 13:49:02 -601.095337 102.5498 BFGS: 323 13:49:02 -600.961587 89.1262 BFGS: 324 13:49:02 -604.614469 77.4798 BFGS: 325 13:49:02 -607.625558 67.7995 BFGS: 326 13:49:02 -608.708702 59.5482 BFGS: 327 13:49:02 -610.317661 53.4303 BFGS: 328 13:49:02 -611.766280 48.4733 BFGS: 329 13:49:02 -613.116698 44.4832 BFGS: 330 13:49:02 -614.263165 41.7702 BFGS: 331 13:49:02 -615.446155 39.0690 BFGS: 332 13:49:03 -616.686707 36.5493 BFGS: 333 13:49:03 -617.964902 34.2873 BFGS: 334 13:49:03 -619.254629 32.8358 BFGS: 335 13:49:03 -620.559034 32.4098 BFGS: 336 13:49:03 -621.891776 32.1716 BFGS: 337 13:49:03 -623.244714 33.5625 BFGS: 338 13:49:03 -624.620646 35.2362 BFGS: 339 13:49:03 -625.995240 38.7602 BFGS: 340 13:49:03 -627.379882 41.3115 BFGS: 341 13:49:03 -628.720120 48.3438 BFGS: 342 13:49:03 -630.089829 49.6520 BFGS: 343 13:49:03 -631.468867 52.9183 BFGS: 344 13:49:03 -632.917635 45.6058 BFGS: 345 13:49:03 -635.347096 59.8273 BFGS: 346 13:49:04 -637.021271 57.0773 BFGS: 347 13:49:04 -638.874540 53.9105 BFGS: 348 13:49:04 -640.755101 99.4236 BFGS: 349 13:49:04 -642.725318 86.9090 BFGS: 350 13:49:04 -645.531066 380.6689 BFGS: 351 13:49:04 -647.283508 298.6106 BFGS: 352 13:49:04 -647.846733 517.4159 BFGS: 353 13:49:04 -650.217516 343.1147 BFGS: 354 13:49:04 -651.860661 156.5720 BFGS: 355 13:49:04 -655.152327 213.0198 BFGS: 356 13:49:04 -648.993414 111.3233 BFGS: 357 13:49:04 -651.237251 67.0140 BFGS: 358 13:49:04 -653.830991 49.0172 BFGS: 359 13:49:05 -656.313293 189.1323 BFGS: 360 13:49:05 -656.339102 130.5942 BFGS: 361 13:49:05 -658.148671 132.0320 BFGS: 362 13:49:05 -663.805482 82.5643 BFGS: 363 13:49:05 -663.450885 110.1425 BFGS: 364 13:49:05 -665.362516 115.4213 BFGS: 365 13:49:05 -666.382595 91.6213 BFGS: 366 13:49:05 -669.100831 66.6795 BFGS: 367 13:49:05 -670.390800 97.1876 BFGS: 368 13:49:05 -671.870672 94.1951 BFGS: 369 13:49:05 -673.114854 70.9494 BFGS: 370 13:49:05 -674.126834 67.9251 BFGS: 371 13:49:06 -675.152055 61.3271 BFGS: 372 13:49:06 -676.192670 82.2231 BFGS: 373 13:49:06 -677.079618 90.4466 BFGS: 374 13:49:07 -678.162946 86.9871 BFGS: 375 13:49:07 -679.007345 141.1177 BFGS: 376 13:49:07 -679.337822 226.4470 BFGS: 377 13:49:07 -681.654036 311.8596 BFGS: 378 13:49:08 -680.370944 314.2415 BFGS: 379 13:49:08 -681.315916 208.0743 BFGS: 380 13:49:08 -678.289584 222.5641 BFGS: 381 13:49:09 -677.901405 512.5195 BFGS: 382 13:49:10 -681.474580 303.6855 BFGS: 383 13:49:10 -680.507708 335.8136 BFGS: 384 13:49:11 -683.109717 186.5111 BFGS: 385 13:49:11 -684.174890 135.0559 BFGS: 386 13:49:11 -685.032684 152.0298 BFGS: 387 13:49:12 -679.625835 444.6804 BFGS: 388 13:49:12 -682.224313 491.5786 BFGS: 389 13:49:13 -679.628270 381.4306 BFGS: 390 13:49:13 -683.702164 203.2791 BFGS: 391 13:49:14 -681.586935 300.6286 BFGS: 392 13:49:14 -685.707026 315.2898 BFGS: 393 13:49:15 -680.382193 137.1331 BFGS: 394 13:49:15 -683.627691 192.5782 BFGS: 395 13:49:15 -681.560293 231.7926 BFGS: 396 13:49:16 -684.500377 375.0230 BFGS: 397 13:49:16 -683.524289 427.5402 BFGS: 398 13:49:16 -682.820789 280.2646 BFGS: 399 13:49:17 -686.925747 416.9057 BFGS: 400 13:49:17 -683.012676 418.3779 BFGS: 401 13:49:17 -678.855079 250.7765 BFGS: 402 13:49:17 -682.614342 178.9404 BFGS: 403 13:49:18 -681.995977 310.8245 BFGS: 404 13:49:18 -684.414190 97.5159 BFGS: 405 13:49:18 -685.057242 248.2643 BFGS: 406 13:49:19 -686.353073 306.2655 BFGS: 407 13:49:19 -685.595850 363.4804 BFGS: 408 13:49:19 -681.397567 436.4841 BFGS: 409 13:49:20 -684.576205 266.9437 BFGS: 410 13:49:20 -687.076880 474.5209 BFGS: 411 13:49:20 -682.295627 284.6734 BFGS: 412 13:49:21 -686.381918 507.0865 BFGS: 413 13:49:21 -687.313147 412.7732 BFGS: 414 13:49:21 -688.585600 140.7714 BFGS: 415 13:49:21 -688.904766 375.7183 BFGS: 416 13:49:22 -689.544265 128.0025 BFGS: 417 13:49:22 -689.890480 432.2687 BFGS: 418 13:49:22 -690.239607 137.7198 BFGS: 419 13:49:23 -690.613915 143.1450 BFGS: 420 13:49:23 -690.322248 618.1366 BFGS: 421 13:49:23 -691.066052 423.2051 BFGS: 422 13:49:24 -690.795331 275.1219 BFGS: 423 13:49:24 -691.558322 183.6991 BFGS: 424 13:49:24 -691.860175 1775.2726 BFGS: 425 13:49:25 -689.358824 1007.4337 BFGS: 426 13:49:25 -691.078014 458.3291 BFGS: 427 13:49:25 -691.551385 639.6459 BFGS: 428 13:49:26 -693.203091 248.1850 BFGS: 429 13:49:26 -692.549291 473.8289 BFGS: 430 13:49:26 -692.529500 373.7035 BFGS: 431 13:49:26 -695.387762 744.0345 BFGS: 432 13:49:26 -689.673855 698.3335 BFGS: 433 13:49:27 -693.462694 320.3247 BFGS: 434 13:49:27 -696.048924 599.1193 BFGS: 435 13:49:27 -696.167568 190.1522 BFGS: 436 13:49:27 -697.283354 124.4831 BFGS: 437 13:49:28 -697.278337 282.7484 BFGS: 438 13:49:28 -696.631233 332.3435 BFGS: 439 13:49:28 -698.084543 174.5815 BFGS: 440 13:49:29 -698.695211 160.2911 BFGS: 441 13:49:29 -699.376743 277.2616 BFGS: 442 13:49:29 -699.107136 595.8637 BFGS: 443 13:49:30 -701.848910 765.4511 BFGS: 444 13:49:30 -701.334392 746.5245 BFGS: 445 13:49:30 -699.133597 384.5983 BFGS: 446 13:49:31 -698.826298 708.7627 BFGS: 447 13:49:31 -702.255241 401.9076 BFGS: 448 13:49:31 -700.345194 604.7830 BFGS: 449 13:49:31 -703.358409 240.9324 BFGS: 450 13:49:31 -703.031698 553.1349 BFGS: 451 13:49:31 -703.835707 114.0573 BFGS: 452 13:49:32 -703.620820 480.0760 BFGS: 453 13:49:32 -704.164768 99.0354 BFGS: 454 13:49:32 -704.346216 126.1166 BFGS: 455 13:49:32 -704.771310 452.5770 BFGS: 456 13:49:32 -705.249889 368.5847 BFGS: 457 13:49:32 -703.952735 2062.4313 BFGS: 458 13:49:32 -702.859030 1457.5003 BFGS: 459 13:49:33 -703.009475 655.9603 BFGS: 460 13:49:33 -703.445584 1749.7395 BFGS: 461 13:49:33 -701.951251 751.0101 BFGS: 462 13:49:33 -704.791907 1507.0290 BFGS: 463 13:49:34 -702.032380 1373.0760 BFGS: 464 13:49:34 -702.266706 1656.0424 BFGS: 465 13:49:34 -702.942010 647.3694 BFGS: 466 13:49:34 -704.079032 1067.1699 BFGS: 467 13:49:35 -704.288054 800.1913 BFGS: 468 13:49:35 -704.857067 731.3496 BFGS: 469 13:49:35 -705.135106 337.3720 BFGS: 470 13:49:35 -705.287194 773.0384 BFGS: 471 13:49:35 -705.576882 576.0865 BFGS: 472 13:49:36 -705.896203 271.8868 BFGS: 473 13:49:36 -706.205159 257.2041 BFGS: 474 13:49:36 -706.404066 1638.8720 BFGS: 475 13:49:36 -706.898962 2837.0159 BFGS: 476 13:49:37 -707.231033 2487.4660 BFGS: 477 13:49:37 -706.926793 2071.6368 BFGS: 478 13:49:37 -707.462862 1889.0306 BFGS: 479 13:49:37 -707.914729 1725.4423 BFGS: 480 13:49:38 -708.061739 1330.6598 BFGS: 481 13:49:38 -707.309228 1886.5517 BFGS: 482 13:49:38 -707.959588 1764.8881 BFGS: 483 13:49:39 -707.864076 2724.2082 BFGS: 484 13:49:39 -708.811685 2193.4840 BFGS: 485 13:49:39 -708.440312 2130.7879 BFGS: 486 13:49:39 -708.791816 1234.0278 BFGS: 487 13:49:40 -707.470413 2668.2780 BFGS: 488 13:49:40 -708.287555 1843.1311 BFGS: 489 13:49:40 -707.690557 1174.3730 BFGS: 490 13:49:41 -709.125504 558.6981 BFGS: 491 13:49:41 -709.509178 335.2294 BFGS: 492 13:49:41 -709.752328 639.9016 BFGS: 493 13:49:41 -710.019969 886.0646 BFGS: 494 13:49:42 -710.229741 1287.6985 BFGS: 495 13:49:42 -710.401976 1360.8933 BFGS: 496 13:49:42 -705.956369 23300.6813 BFGS: 497 13:49:43 -702.945524 11029.8406 BFGS: 498 13:49:43 -702.527308 7656.2238 BFGS: 499 13:49:43 -705.805619 4409.5594 BFGS: 500 13:49:43 -702.297342 2344.3346 BFGS: 501 13:49:43 -705.873444 2519.3909 BFGS: 502 13:49:44 -706.506067 4103.5889 BFGS: 503 13:49:44 -701.293576 3115.3431 BFGS: 504 13:49:44 -701.528390 2444.6510 BFGS: 505 13:49:44 -703.176747 1496.4778 BFGS: 506 13:49:44 -705.185743 3392.4002 BFGS: 507 13:49:44 -702.939358 2281.1049 BFGS: 508 13:49:44 -706.154196 2684.0268 BFGS: 509 13:49:44 -703.525015 3351.8687 BFGS: 510 13:49:44 -707.950491 2363.2179 BFGS: 511 13:49:44 -708.985718 2115.7755 BFGS: 512 13:49:44 -707.634599 4719.9807 BFGS: 513 13:49:44 -708.137769 4535.5837 BFGS: 514 13:49:44 -708.803011 2847.2013 BFGS: 515 13:49:44 -709.667490 2951.0725 BFGS: 516 13:49:45 -710.639391 1634.9228 BFGS: 517 13:49:45 -710.825611 1423.8225 BFGS: 518 13:49:45 -711.029763 406.5091 BFGS: 519 13:49:45 -711.235997 468.6864 BFGS: 520 13:49:46 -711.583819 1251.6051 BFGS: 521 13:49:46 -711.690559 9160.0119 BFGS: 522 13:49:46 -710.240004 21996.9642 BFGS: 523 13:49:46 -708.145358 11158.9510 BFGS: 524 13:49:46 -705.549335 6671.4119 BFGS: 525 13:49:47 -707.342164 5136.0510 BFGS: 526 13:49:47 -708.539162 4627.1916 BFGS: 527 13:49:47 -708.651890 4682.1181 BFGS: 528 13:49:47 -709.117328 5437.8961 BFGS: 529 13:49:47 -703.384363 3838.8615 BFGS: 530 13:49:47 -705.402142 7195.8202 BFGS: 531 13:49:47 -706.888801 6991.6234 BFGS: 532 13:49:47 -708.372895 8305.2075 BFGS: 533 13:49:48 -709.194662 6935.1466 BFGS: 534 13:49:48 -709.765038 4672.8970 BFGS: 535 13:49:48 -711.104780 3857.6821 BFGS: 536 13:49:48 -711.577081 4032.7969 BFGS: 537 13:49:49 -711.242344 4092.8515 BFGS: 538 13:49:49 -711.242170 11289.7144 BFGS: 539 13:49:49 -709.692388 8140.6075 BFGS: 540 13:49:49 -710.756201 5385.9963 BFGS: 541 13:49:50 -711.547292 3629.4146 BFGS: 542 13:49:50 -712.026765 3633.1855 BFGS: 543 13:49:50 -711.989977 8765.5000 BFGS: 544 13:49:51 -712.231469 9059.5393 BFGS: 545 13:49:51 -712.256206 4170.7364 BFGS: 546 13:49:51 -712.599212 4200.7479 BFGS: 547 13:49:51 -712.151660 4109.1984 BFGS: 548 13:49:51 -712.296100 7081.9585 BFGS: 549 13:49:51 -711.066603 4414.4475 BFGS: 550 13:49:51 -712.239636 3385.1168 BFGS: 551 13:49:51 -712.796947 4175.6034 BFGS: 552 13:49:51 -713.015877 2817.9889 BFGS: 553 13:49:51 -712.908694 15219.8612 BFGS: 554 13:49:52 -711.778535 9917.9120 BFGS: 555 13:49:52 -712.639465 3664.6044 BFGS: 556 13:49:52 -712.979532 3966.4485 BFGS: 557 13:49:52 -713.160439 5265.9266 BFGS: 558 13:49:52 -713.238120 3313.2101 BFGS: 559 13:49:52 -713.118583 3102.7554 BFGS: 560 13:49:52 -713.526444 2214.3104 BFGS: 561 13:49:52 -713.410708 3517.6215 BFGS: 562 13:49:52 -713.569197 2993.2313 BFGS: 563 13:49:52 -713.167832 3815.0212 BFGS: 564 13:49:52 -713.625949 1992.1937 BFGS: 565 13:49:53 -713.318287 4929.3920 BFGS: 566 13:49:53 -713.631786 2225.5577 BFGS: 567 13:49:53 -711.959835 4834.4219 BFGS: 568 13:49:53 -713.354977 1697.8196 BFGS: 569 13:49:53 -713.274845 7253.6512 BFGS: 570 13:49:53 -713.715937 1000.0418 BFGS: 571 13:49:53 -713.889595 672.8579 BFGS: 572 13:49:53 -713.529211 6093.8273 BFGS: 573 13:49:53 -713.962194 1624.4520 BFGS: 574 13:49:53 -713.840572 2299.8293 BFGS: 575 13:49:54 -714.113719 377.2329 BFGS: 576 13:49:54 -714.168999 1564.4175 BFGS: 577 13:49:54 -714.279896 4533.0240 BFGS: 578 13:49:54 -712.350397 43911.7412 BFGS: 579 13:49:54 -707.511646 12120.9026 BFGS: 580 13:49:54 -709.992466 8951.7236 BFGS: 581 13:49:54 -712.345771 5302.9823 BFGS: 582 13:49:54 -704.170350 10316.5530 BFGS: 583 13:49:54 -712.459422 6784.8573 BFGS: 584 13:49:55 -710.361611 8576.4294 BFGS: 585 13:49:55 -713.375280 2160.9185 BFGS: 586 13:49:55 -713.920630 2774.4410 BFGS: 587 13:49:55 -714.114567 3140.2416 BFGS: 588 13:49:55 -714.303342 950.2126 BFGS: 589 13:49:55 -714.413483 881.6410 BFGS: 590 13:49:55 -714.489844 1344.3462 BFGS: 591 13:49:55 -714.573506 974.8792 BFGS: 592 13:49:55 -714.681122 933.2046 BFGS: 593 13:49:55 -714.783606 908.3106 BFGS: 594 13:49:55 -714.859097 977.8004 BFGS: 595 13:49:56 -714.935010 975.5628 BFGS: 596 13:49:56 -715.003900 972.5465 BFGS: 597 13:49:56 -715.078122 1671.3491 BFGS: 598 13:49:56 -715.165466 2229.0324 BFGS: 599 13:49:56 -715.210788 16160.4471 BFGS: 600 13:49:56 -715.274299 14061.4583 BFGS: 601 13:49:57 -714.727392 15891.1276 BFGS: 602 13:49:57 -714.065852 5685.1020 BFGS: 603 13:49:57 -714.542742 4909.2556 BFGS: 604 13:49:57 -714.167076 6506.3383 BFGS: 605 13:49:57 -714.016402 4395.7101 BFGS: 606 13:49:57 -714.313394 3918.5293 BFGS: 607 13:49:57 -715.038357 1719.1606 BFGS: 608 13:49:57 -715.175113 1790.9212 BFGS: 609 13:49:57 -715.340283 1120.9416 BFGS: 610 13:49:58 -715.425873 1132.0112 BFGS: 611 13:49:58 -715.487315 1156.5027 BFGS: 612 13:49:58 -715.545447 1196.6528 BFGS: 613 13:49:58 -715.603032 1263.2619 BFGS: 614 13:49:58 -715.661133 1429.8764 BFGS: 615 13:49:58 -715.719935 1556.7770 BFGS: 616 13:49:58 -715.779744 1643.4678 BFGS: 617 13:49:58 -715.838964 1760.0708 BFGS: 618 13:49:58 -715.899648 1796.4569 BFGS: 619 13:49:58 -715.959240 1848.0336 BFGS: 620 13:49:59 -716.019352 1881.5748 BFGS: 621 13:49:59 -716.079137 1911.4335 BFGS: 622 13:49:59 -716.137466 2013.6725 BFGS: 623 13:49:59 -716.196655 2129.6103 BFGS: 624 13:49:59 -716.253655 2251.7882 BFGS: 625 13:49:59 -716.309796 2389.2955 BFGS: 626 13:49:59 -716.363639 3354.2887 Minimization stalled after 627 steps. Maximum force component: 3120.2022374359094 eV/Angstrom Maximum stress component: 0.27636657656489644 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.00003512e-01 2.02403903e-06 4.99996641e-01] [4.99996488e-01 9.99997976e-01 5.00003359e-01] [5.00023695e-01 9.99987195e-01 5.00232839e-01] [4.99976305e-01 1.28049218e-05 4.99767161e-01] [5.01730417e-02 2.80106275e-01 3.00481418e-01] [9.49826958e-01 7.19893725e-01 6.99518582e-01] [4.95652676e-01 4.96094280e-01 5.00502359e-01] [5.04347324e-01 5.03905720e-01 4.99497641e-01] [9.31604512e-01 8.42047261e-01 9.12442284e-01] [6.83954878e-02 1.57952739e-01 8.75577159e-02] [1.47691068e-01 7.25912626e-01 1.41803600e-01] [8.52308932e-01 2.74087374e-01 8.58196400e-01] [4.30097366e-02 2.77915301e-01 2.98427946e-01] [9.56990263e-01 7.22084699e-01 7.01572054e-01] [5.31523118e-02 2.80986351e-01 3.01364719e-01] [9.46847688e-01 7.19013649e-01 6.98635281e-01] [4.90411309e-02 2.81855658e-01 3.01095647e-01] [9.50958869e-01 7.18144342e-01 6.98904353e-01] [1.49546691e-01 7.26383432e-01 1.41442500e-01] [8.50453309e-01 2.73616568e-01 8.58557500e-01] [1.49502468e-01 7.26319764e-01 1.41363869e-01] [8.50497532e-01 2.73680236e-01 8.58636131e-01] [1.49502140e-01 7.26319319e-01 1.41363309e-01] [8.50497860e-01 2.73680681e-01 8.58636691e-01] [8.93626000e-02 1.62662228e-01 8.57313383e-02] [9.10637400e-01 8.37337772e-01 9.14268662e-01] [1.49520135e-01 7.26344721e-01 1.41394896e-01] [8.50479865e-01 2.73655279e-01 8.58605104e-01] [1.49531224e-01 7.26360841e-01 1.41414985e-01] [8.50468776e-01 2.73639159e-01 8.58585015e-01] [1.51691712e-01 7.26900066e-01 1.40937859e-01] [8.48308288e-01 2.73099934e-01 8.59062141e-01] [1.49559484e-01 7.26400428e-01 1.41465519e-01] [8.50440516e-01 2.73599572e-01 8.58534481e-01] [1.00000000e+00 1.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [5.06125814e-01 2.79646223e-01 8.76664934e-03] [4.93874186e-01 7.20353777e-01 9.91233351e-01] [5.98464705e-01 9.43176604e-01 8.35881098e-02] [4.01535295e-01 5.68233956e-02 9.16411890e-01] [7.53135398e-01 1.52569206e-01 1.85764246e-01] [2.46864602e-01 8.47430794e-01 8.14235754e-01] [6.74604975e-01 6.01206153e-01 2.04026378e-01] [3.25395025e-01 3.98793847e-01 7.95973622e-01] [3.42208733e-01 8.25611806e-01 2.94353147e-01] [6.57791267e-01 1.74388194e-01 7.05646853e-01] [3.76973379e-01 3.68622795e-01 2.77290656e-01] [6.23026621e-01 6.31377205e-01 7.22709344e-01] [7.05035980e-01 7.49284458e-01 4.39923950e-01] [2.94964020e-01 2.50715542e-01 5.60076050e-01] [8.09317195e-01 5.01374553e-01 4.11978210e-01] [1.90682805e-01 4.98625447e-01 5.88021790e-01]] cellpar = Cell([[5.423171951786228, 0.06388064882327527, 0.8687865220634852], [-2.771803875460573, 7.0633395064123645, -0.862091623484459], [1.4661493845829352, -1.7413870734130878, 14.249909531438533]]) forces = [[-1.43282098e+03 -1.73823287e+03 -1.00438828e+03] [ 1.43282098e+03 1.73823287e+03 1.00438828e+03] [-6.02316921e+01 1.11830784e+02 1.67863234e+01] [ 6.02316921e+01 -1.11830784e+02 -1.67863234e+01] [ 4.91804917e+01 2.36592101e+01 -4.12504512e+00] [-4.91804917e+01 -2.36592101e+01 4.12504512e+00] [ 2.43406312e-01 7.80191820e-01 1.00939732e+00] [-2.43406312e-01 -7.80191820e-01 -1.00939732e+00] [-3.74144296e-01 3.08528484e-01 -2.40684633e+00] [ 3.74144296e-01 -3.08528484e-01 2.40684633e+00] [ 1.60949776e+01 -5.37358310e+00 2.77508312e+01] [-1.60949776e+01 5.37358310e+00 -2.77508312e+01] [ 4.18664213e+00 -2.06457696e+00 -3.44625339e+00] [-4.18664213e+00 2.06457696e+00 3.44625339e+00] [-3.07820318e+01 1.47861945e+01 2.44918514e+01] [ 3.07820318e+01 -1.47861945e+01 -2.44918514e+01] [-1.94065502e+01 -3.73335474e+01 -2.08968146e+01] [ 1.94065502e+01 3.73335474e+01 2.08968146e+01] [-1.51678874e+02 -7.35880123e+02 8.92009011e+01] [ 1.51678874e+02 7.35880123e+02 -8.92009011e+01] [ 4.70056745e+01 -3.03076676e+03 1.05339014e+03] [-4.70056745e+01 3.03076676e+03 -1.05339014e+03] [ 3.44827558e+02 3.12020224e+03 -8.48621404e+02] [-3.44827558e+02 -3.12020224e+03 8.48621404e+02] [-4.39136191e+00 2.04640031e+00 2.78789798e+00] [ 4.39136191e+00 -2.04640031e+00 -2.78789798e+00] [-1.21006232e+02 -7.46319121e+01 8.07178063e+01] [ 1.21006232e+02 7.46319121e+01 -8.07178063e+01] [ 2.13119358e+01 8.29049954e+01 -6.09091094e+01] [-2.13119358e+01 -8.29049954e+01 6.09091094e+01] [-9.27407161e-01 -2.74445288e+01 -1.50278389e+01] [ 9.27407161e-01 2.74445288e+01 1.50278389e+01] [-1.49653801e+02 6.80326543e+02 -3.40788292e+02] [ 1.49653801e+02 -6.80326543e+02 3.40788292e+02] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.07926010e-01 7.50826442e-01 1.93217585e+00] [-8.07926010e-01 -7.50826442e-01 -1.93217585e+00] [-2.20507224e-01 1.88659131e+00 -3.24414724e+00] [ 2.20507224e-01 -1.88659131e+00 3.24414724e+00] [-2.52745337e+00 -1.29221483e+00 7.18147211e-02] [ 2.52745337e+00 1.29221483e+00 -7.18147211e-02] [-3.08224547e+00 1.16997780e+00 2.30969919e+00] [ 3.08224547e+00 -1.16997780e+00 -2.30969919e+00] [-6.70111550e-01 -3.37482223e-01 -1.81381921e+00] [ 6.70111550e-01 3.37482223e-01 1.81381921e+00] [ 3.77971276e+00 3.87570833e-01 7.61877388e-01] [-3.77971276e+00 -3.87570833e-01 -7.61877388e-01] [-6.61886810e-01 -1.05855861e+00 9.47650837e-01] [ 6.61886810e-01 1.05855861e+00 -9.47650837e-01] [-1.78925403e-01 1.34762679e+00 -1.20488970e+00] [ 1.78925403e-01 -1.34762679e+00 1.20488970e+00]] stress = [-0.08843543 -0.27636658 0.15660955 0.10633442 -0.09449714 0.03623215] energy per atom = -13.776223817432653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A17B9_aP52_2_17i_ac8i, while relaxed is A17B9_aP52_2_17i_ae8i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.