element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC10_5_c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9309', '0.57759196', '0.29974659', '89.7304', '0.4944761', '0.33338899', '0.00017590163', '0.51312145', '0.74682047', '0.25258605', '0.99549564'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'O'] representative atom coordinates = [[6.6661101e-01 1.7590163e-04 4.8687855e-01] [0.0000000e+00 4.9447610e-01 0.0000000e+00] [2.5317953e-01 2.5258605e-01 4.5043600e-03]] spacegroup = 5 cell = [[10.9309, 0, 0], [0, 6.3136, 0], [0.015417211317184, 0, 3.2764637278009]] ========================================= Step Time Energy fmax BFGS: 0 13:40:21 -13.666082 182.5523 BFGS: 1 13:40:22 -24.288653 169.4747 BFGS: 2 13:40:22 -32.866136 157.6938 BFGS: 3 13:40:22 -43.570042 145.2629 BFGS: 4 13:40:22 -53.067281 133.8424 BFGS: 5 13:40:22 -61.314986 123.4028 BFGS: 6 13:40:22 -68.669392 113.8180 BFGS: 7 13:40:22 -75.679822 104.7507 BFGS: 8 13:40:22 -82.189542 96.2910 BFGS: 9 13:40:22 -87.873295 88.5335 BFGS: 10 13:40:22 -93.241573 81.2477 BFGS: 11 13:40:22 -98.081865 74.4684 BFGS: 12 13:40:22 -102.528666 68.1039 BFGS: 13 13:40:22 -106.595517 62.1360 BFGS: 14 13:40:22 -110.324340 56.5301 BFGS: 15 13:40:22 -113.748161 51.2283 BFGS: 16 13:40:22 -116.892786 46.2068 BFGS: 17 13:40:22 -119.773210 41.4213 BFGS: 18 13:40:23 -122.393739 36.8594 BFGS: 19 13:40:23 -124.748348 32.5253 BFGS: 20 13:40:23 -126.823904 28.4319 BFGS: 21 13:40:23 -128.607497 24.6015 BFGS: 22 13:40:23 -130.096446 21.0597 BFGS: 23 13:40:23 -131.301081 17.8098 BFGS: 24 13:40:23 -132.245903 14.8601 BFGS: 25 13:40:23 -132.965935 12.2039 BFGS: 26 13:40:23 -133.501854 9.8277 BFGS: 27 13:40:23 -133.897058 7.7133 BFGS: 28 13:40:23 -134.193644 5.8403 BFGS: 29 13:40:23 -134.429521 4.1883 BFGS: 30 13:40:23 -134.635852 2.7642 BFGS: 31 13:40:23 -134.833951 1.5032 BFGS: 32 13:40:23 -135.035381 1.4829 BFGS: 33 13:40:23 -135.247257 1.4755 BFGS: 34 13:40:23 -135.473150 1.4172 BFGS: 35 13:40:23 -135.669568 1.9587 BFGS: 36 13:40:23 -135.835872 2.2430 BFGS: 37 13:40:23 -135.983449 2.3388 BFGS: 38 13:40:23 -136.117580 2.2919 BFGS: 39 13:40:23 -136.240913 2.1376 BFGS: 40 13:40:23 -136.355388 1.9080 BFGS: 41 13:40:24 -136.463514 1.8729 BFGS: 42 13:40:24 -136.568741 2.0208 BFGS: 43 13:40:24 -136.672684 2.1564 BFGS: 44 13:40:24 -136.779279 2.2820 BFGS: 45 13:40:24 -136.887989 2.4017 BFGS: 46 13:40:24 -136.997315 2.4969 BFGS: 47 13:40:24 -137.110204 2.5889 BFGS: 48 13:40:24 -137.226408 2.7501 BFGS: 49 13:40:24 -137.347015 2.9524 BFGS: 50 13:40:24 -137.470354 3.1503 BFGS: 51 13:40:24 -137.599581 3.3304 BFGS: 52 13:40:24 -137.732176 3.5055 BFGS: 53 13:40:25 -137.868935 3.6755 BFGS: 54 13:40:25 -138.009835 3.8443 BFGS: 55 13:40:25 -138.153919 4.0158 BFGS: 56 13:40:25 -138.301905 4.1883 BFGS: 57 13:40:25 -138.453056 4.3654 BFGS: 58 13:40:25 -138.607479 4.5480 BFGS: 59 13:40:25 -138.764716 4.7371 BFGS: 60 13:40:25 -138.924004 4.9348 BFGS: 61 13:40:26 -139.084749 5.1424 BFGS: 62 13:40:26 -139.247772 5.3542 BFGS: 63 13:40:26 -139.412252 5.5750 BFGS: 64 13:40:26 -139.577952 5.8036 BFGS: 65 13:40:26 -139.746275 6.0412 BFGS: 66 13:40:26 -139.918798 6.2793 BFGS: 67 13:40:26 -140.090921 6.5287 BFGS: 68 13:40:26 -140.264254 6.7843 BFGS: 69 13:40:26 -140.438250 7.0469 BFGS: 70 13:40:26 -140.616185 7.3140 BFGS: 71 13:40:26 -140.795945 7.5882 BFGS: 72 13:40:26 -140.975780 7.8697 BFGS: 73 13:40:26 -141.155651 8.1596 BFGS: 74 13:40:26 -141.335854 8.4571 BFGS: 75 13:40:26 -141.516458 8.7612 BFGS: 76 13:40:26 -141.697877 9.0714 BFGS: 77 13:40:26 -141.880451 9.3867 BFGS: 78 13:40:26 -142.064143 9.7065 BFGS: 79 13:40:26 -142.249281 10.0300 BFGS: 80 13:40:26 -142.436351 10.3551 BFGS: 81 13:40:26 -142.626017 10.6819 BFGS: 82 13:40:26 -142.819512 11.0284 BFGS: 83 13:40:26 -143.017914 11.5998 BFGS: 84 13:40:26 -143.221897 12.1841 BFGS: 85 13:40:26 -143.432018 12.7797 BFGS: 86 13:40:27 -143.649919 13.3841 BFGS: 87 13:40:27 -143.877131 13.9959 BFGS: 88 13:40:27 -144.116089 14.6083 BFGS: 89 13:40:27 -144.370561 15.2032 BFGS: 90 13:40:27 -144.643638 15.8096 BFGS: 91 13:40:27 -144.939977 16.4028 BFGS: 92 13:40:27 -145.266231 16.9750 BFGS: 93 13:40:27 -145.627751 17.5119 BFGS: 94 13:40:27 -146.034107 18.0074 BFGS: 95 13:40:27 -146.490641 18.4677 BFGS: 96 13:40:27 -147.005525 18.8843 BFGS: 97 13:40:28 -147.584863 19.2413 BFGS: 98 13:40:28 -148.231461 19.5535 BFGS: 99 13:40:28 -148.948582 19.7996 BFGS: 100 13:40:28 -149.737707 20.0109 BFGS: 101 13:40:28 -150.597134 20.1641 BFGS: 102 13:40:28 -151.523877 20.2663 BFGS: 103 13:40:28 -152.512928 20.3195 BFGS: 104 13:40:28 -153.562687 20.3135 BFGS: 105 13:40:28 -154.668934 20.2494 BFGS: 106 13:40:28 -155.829114 20.1093 BFGS: 107 13:40:29 -157.042199 19.8747 BFGS: 108 13:40:29 -158.313927 19.5121 BFGS: 109 13:40:29 -159.733797 18.7517 BFGS: 110 13:40:29 -160.870071 18.7318 BFGS: 111 13:40:29 -162.289661 17.7763 BFGS: 112 13:40:29 -163.603558 16.6668 BFGS: 113 13:40:29 -164.820515 15.5315 BFGS: 114 13:40:29 -165.978926 14.3641 BFGS: 115 13:40:29 -167.091932 13.1695 BFGS: 116 13:40:29 -168.172045 11.9653 BFGS: 117 13:40:29 -169.225110 10.7552 BFGS: 118 13:40:30 -170.262810 9.5467 BFGS: 119 13:40:30 -171.297638 8.3502 BFGS: 120 13:40:30 -172.355823 7.1545 BFGS: 121 13:40:30 -173.445788 5.9618 BFGS: 122 13:40:30 -174.592696 4.7617 BFGS: 123 13:40:30 -175.822206 5.3067 BFGS: 124 13:40:30 -177.168020 6.4420 BFGS: 125 13:40:30 -178.670174 7.8332 BFGS: 126 13:40:31 -180.367420 9.4587 BFGS: 127 13:40:31 -182.306843 11.2128 BFGS: 128 13:40:31 -184.485221 12.8886 BFGS: 129 13:40:31 -186.844218 13.9609 BFGS: 130 13:40:31 -189.104589 13.3799 BFGS: 131 13:40:31 -190.779213 9.3346 BFGS: 132 13:40:31 -191.161797 7.5804 BFGS: 133 13:40:31 -191.382228 7.2264 BFGS: 134 13:40:32 -191.548446 6.9836 BFGS: 135 13:40:32 -191.721705 6.6756 BFGS: 136 13:40:32 -191.893593 6.3352 BFGS: 137 13:40:32 -192.064392 5.9921 BFGS: 138 13:40:32 -192.236169 5.6544 BFGS: 139 13:40:32 -192.410599 5.3325 BFGS: 140 13:40:32 -192.588498 5.2619 BFGS: 141 13:40:32 -192.770299 5.3332 BFGS: 142 13:40:32 -192.956427 5.4092 BFGS: 143 13:40:32 -193.147199 5.4882 BFGS: 144 13:40:32 -193.342045 5.5775 BFGS: 145 13:40:32 -193.541101 5.6707 BFGS: 146 13:40:32 -193.743423 5.7706 BFGS: 147 13:40:32 -193.949026 6.0081 BFGS: 148 13:40:32 -194.157905 6.4150 BFGS: 149 13:40:33 -194.369827 6.8101 BFGS: 150 13:40:33 -194.584688 7.2031 BFGS: 151 13:40:33 -194.801837 7.5859 BFGS: 152 13:40:33 -195.020943 7.9585 BFGS: 153 13:40:33 -195.241755 8.3243 BFGS: 154 13:40:33 -195.470062 8.6753 BFGS: 155 13:40:33 -195.715452 9.0280 BFGS: 156 13:40:33 -195.995640 9.3852 BFGS: 157 13:40:33 -196.351312 9.7674 BFGS: 158 13:40:33 -196.883837 10.2181 BFGS: 159 13:40:33 -197.847528 10.7897 BFGS: 160 13:40:34 -199.336657 11.5371 BFGS: 161 13:40:34 -201.384658 13.0755 BFGS: 162 13:40:34 -203.705262 11.3111 BFGS: 163 13:40:34 -204.809491 8.2870 BFGS: 164 13:40:34 -205.302658 9.0438 BFGS: 165 13:40:34 -205.480822 7.7587 BFGS: 166 13:40:34 -205.637780 7.4623 BFGS: 167 13:40:34 -205.818333 7.8059 BFGS: 168 13:40:34 -206.025892 7.7097 BFGS: 169 13:40:34 -206.258962 7.2910 BFGS: 170 13:40:34 -206.516541 6.6372 BFGS: 171 13:40:35 -206.797555 5.8343 BFGS: 172 13:40:35 -207.102261 5.7892 BFGS: 173 13:40:35 -207.428660 5.7724 BFGS: 174 13:40:35 -207.770047 5.7583 BFGS: 175 13:40:35 -208.118234 5.7374 BFGS: 176 13:40:35 -208.466896 5.8411 BFGS: 177 13:40:35 -208.811832 5.8960 BFGS: 178 13:40:36 -209.149770 5.8938 BFGS: 179 13:40:36 -209.477752 5.8345 BFGS: 180 13:40:36 -209.793790 5.6982 BFGS: 181 13:40:36 -210.095169 5.5256 BFGS: 182 13:40:36 -210.379355 5.2776 BFGS: 183 13:40:36 -210.643856 4.9670 BFGS: 184 13:40:36 -210.886065 4.5961 BFGS: 185 13:40:36 -211.103491 4.4713 BFGS: 186 13:40:37 -211.292991 4.4571 BFGS: 187 13:40:37 -211.450625 4.4185 BFGS: 188 13:40:37 -211.573179 4.3417 BFGS: 189 13:40:37 -211.654946 4.2189 BFGS: 190 13:40:37 -211.690480 4.0399 BFGS: 191 13:40:37 -211.699538 3.9591 BFGS: 192 13:40:37 -211.720964 3.7013 BFGS: 193 13:40:38 -211.730235 3.5700 BFGS: 194 13:40:38 -211.745880 3.3697 BFGS: 195 13:40:38 -211.764537 3.1997 BFGS: 196 13:40:38 -211.785974 3.0420 BFGS: 197 13:40:38 -211.809343 2.9009 BFGS: 198 13:40:38 -211.833853 2.7737 BFGS: 199 13:40:38 -211.858895 2.6585 BFGS: 200 13:40:39 -211.883981 2.5542 BFGS: 201 13:40:39 -211.908716 2.4596 BFGS: 202 13:40:39 -211.932793 2.3740 BFGS: 203 13:40:39 -211.955987 2.2966 BFGS: 204 13:40:39 -211.978147 2.2268 BFGS: 205 13:40:39 -211.999184 2.1643 BFGS: 206 13:40:39 -212.019055 2.1085 BFGS: 207 13:40:39 -212.037756 2.0637 BFGS: 208 13:40:39 -212.055308 2.0196 BFGS: 209 13:40:40 -212.071719 1.9819 BFGS: 210 13:40:40 -212.087066 1.9497 BFGS: 211 13:40:40 -212.101381 1.9228 BFGS: 212 13:40:40 -212.114717 1.9010 BFGS: 213 13:40:40 -212.127118 1.8841 BFGS: 214 13:40:40 -212.138633 1.8718 BFGS: 215 13:40:40 -212.149307 1.8641 BFGS: 216 13:40:40 -212.159183 1.8606 BFGS: 217 13:40:40 -212.168304 1.8613 BFGS: 218 13:40:40 -212.176710 1.8660 BFGS: 219 13:40:40 -212.184443 1.8744 BFGS: 220 13:40:40 -212.191545 1.8863 BFGS: 221 13:40:40 -212.198059 1.9017 BFGS: 222 13:40:40 -212.204035 1.9167 BFGS: 223 13:40:40 -212.209479 1.9384 BFGS: 224 13:40:40 -212.214512 1.9625 BFGS: 225 13:40:40 -212.219180 1.9847 BFGS: 226 13:40:40 -212.223505 2.0141 BFGS: 227 13:40:40 -212.227567 2.0443 BFGS: 228 13:40:40 -212.231477 2.0759 BFGS: 229 13:40:40 -212.235335 2.1082 BFGS: 230 13:40:40 -212.239244 2.1413 BFGS: 231 13:40:40 -212.243297 2.1785 BFGS: 232 13:40:41 -212.247606 2.2058 BFGS: 233 13:40:41 -212.252152 2.2429 BFGS: 234 13:40:41 -212.257010 2.2801 BFGS: 235 13:40:41 -212.262198 2.3186 BFGS: 236 13:40:41 -212.267722 2.3586 BFGS: 237 13:40:41 -212.273573 2.4004 BFGS: 238 13:40:41 -212.279734 2.4441 BFGS: 239 13:40:41 -212.286174 2.4899 BFGS: 240 13:40:41 -212.292863 2.5379 BFGS: 241 13:40:41 -212.299766 2.5881 BFGS: 242 13:40:41 -212.306856 2.6406 BFGS: 243 13:40:41 -212.314109 2.6952 BFGS: 244 13:40:41 -212.321505 2.7519 BFGS: 245 13:40:41 -212.329026 2.8105 BFGS: 246 13:40:41 -212.336657 2.8704 BFGS: 247 13:40:41 -212.344376 2.9324 BFGS: 248 13:40:41 -212.352188 2.9960 BFGS: 249 13:40:41 -212.360071 3.0607 BFGS: 250 13:40:41 -212.368015 3.1266 BFGS: 251 13:40:41 -212.376025 3.1930 BFGS: 252 13:40:41 -212.384068 3.2608 BFGS: 253 13:40:42 -212.392176 3.3287 BFGS: 254 13:40:42 -212.400334 3.3968 BFGS: 255 13:40:42 -212.408565 3.4644 BFGS: 256 13:40:42 -212.416834 3.5325 BFGS: 257 13:40:42 -212.425234 3.5958 BFGS: 258 13:40:42 -212.433739 3.6482 BFGS: 259 13:40:42 -212.442338 3.7151 BFGS: 260 13:40:42 -212.451140 3.7789 BFGS: 261 13:40:42 -212.460165 3.8405 BFGS: 262 13:40:42 -212.469609 3.8933 BFGS: 263 13:40:42 -212.479192 3.9503 BFGS: 264 13:40:43 -212.489390 3.9959 BFGS: 265 13:40:43 -212.500182 4.0502 BFGS: 266 13:40:43 -212.511627 4.0931 BFGS: 267 13:40:43 -212.524044 4.1270 BFGS: 268 13:40:43 -212.537503 4.1548 BFGS: 269 13:40:43 -212.552391 4.1718 BFGS: 270 13:40:43 -212.568986 4.1771 BFGS: 271 13:40:43 -212.587685 4.1675 BFGS: 272 13:40:43 -212.608949 4.1398 BFGS: 273 13:40:44 -212.633523 4.0882 BFGS: 274 13:40:44 -212.661453 4.0225 BFGS: 275 13:40:44 -212.694990 3.8966 BFGS: 276 13:40:44 -212.735207 3.7198 BFGS: 277 13:40:44 -212.785333 3.6641 BFGS: 278 13:40:44 -212.850724 3.4979 BFGS: 279 13:40:44 -212.888444 2.9770 BFGS: 280 13:40:44 -212.912341 2.3138 BFGS: 281 13:40:44 -212.926679 1.8569 BFGS: 282 13:40:44 -212.933197 1.6013 BFGS: 283 13:40:44 -212.942941 1.4683 BFGS: 284 13:40:45 -212.956597 1.4650 BFGS: 285 13:40:45 -212.971592 1.5577 BFGS: 286 13:40:45 -212.984816 1.7121 BFGS: 287 13:40:45 -212.997390 1.8792 BFGS: 288 13:40:45 -213.007126 2.0905 BFGS: 289 13:40:45 -213.014889 2.2535 BFGS: 290 13:40:45 -213.020354 2.4600 BFGS: 291 13:40:45 -213.024989 2.5730 BFGS: 292 13:40:45 -213.030197 2.6647 BFGS: 293 13:40:45 -213.035747 2.6801 BFGS: 294 13:40:45 -213.040955 2.6743 BFGS: 295 13:40:45 -213.045795 2.6586 BFGS: 296 13:40:46 -213.050275 2.6391 BFGS: 297 13:40:46 -213.054411 2.6218 BFGS: 298 13:40:46 -213.058119 2.5949 BFGS: 299 13:40:46 -213.061262 2.5685 BFGS: 300 13:40:46 -213.063844 2.5399 BFGS: 301 13:40:46 -213.065835 2.5099 BFGS: 302 13:40:46 -213.067222 2.4776 BFGS: 303 13:40:46 -213.068019 2.4423 BFGS: 304 13:40:46 -213.068296 2.4180 BFGS: 305 13:40:46 -213.068450 2.4010 BFGS: 306 13:40:46 -213.068565 2.3847 BFGS: 307 13:40:46 -213.068630 2.3768 BFGS: 308 13:40:46 -213.068669 2.3729 BFGS: 309 13:40:47 -213.068687 2.3733 BFGS: 310 13:40:47 -213.068695 2.3742 BFGS: 311 13:40:47 -213.068698 2.3753 BFGS: 312 13:40:47 -213.068701 2.3767 BFGS: 313 13:40:47 -213.068701 2.3774 BFGS: 314 13:40:47 -213.068705 2.3790 BFGS: 315 13:40:47 -213.068709 2.3808 BFGS: 316 13:40:47 -213.068721 2.3831 BFGS: 317 13:40:47 -213.068748 2.3869 BFGS: 318 13:40:47 -213.068817 2.3920 BFGS: 319 13:40:47 -213.068988 2.4004 BFGS: 320 13:40:47 -213.069431 2.4123 BFGS: 321 13:40:48 -213.070576 2.4301 BFGS: 322 13:40:48 -213.073538 2.4523 BFGS: 323 13:40:48 -213.081154 2.4738 BFGS: 324 13:40:48 -213.100294 2.4618 BFGS: 325 13:40:48 -213.144674 2.3555 BFGS: 326 13:40:48 -213.220181 2.1922 BFGS: 327 13:40:48 -213.331189 1.9891 BFGS: 328 13:40:48 -213.434811 1.2579 BFGS: 329 13:40:48 -213.489377 0.7490 BFGS: 330 13:40:48 -213.500969 0.3887 BFGS: 331 13:40:48 -213.502534 0.2497 BFGS: 332 13:40:49 -213.502858 0.0516 BFGS: 333 13:40:49 -213.502913 0.0375 BFGS: 334 13:40:49 -213.502930 0.0066 BFGS: 335 13:40:49 -213.502930 0.0010 BFGS: 336 13:40:49 -213.502930 0.0002 BFGS: 337 13:40:49 -213.502930 0.0001 BFGS: 338 13:40:49 -213.502930 0.0000 BFGS: 339 13:40:49 -213.502930 0.0000 BFGS: 340 13:40:49 -213.502930 0.0000 BFGS: 341 13:40:49 -213.502930 0.0000 BFGS: 342 13:40:49 -213.502930 0.0000 BFGS: 343 13:40:49 -213.502930 0.0000 Minimization converged after 343 steps. Maximum force component: 5.537059035668617e-09 eV/Angstrom Maximum stress component: 8.483089881553083e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.37896662e-01 1.51991996e-01 6.37896662e-01] [3.62103338e-01 1.51991996e-01 3.62103338e-01] [1.37896662e-01 6.51991996e-01 6.37896662e-01] [8.62103338e-01 6.51991996e-01 3.62103338e-01] [1.62794582e-16 4.36940257e-01 1.00000000e+00] [5.00000000e-01 9.36940257e-01 1.00000000e+00] [5.07022950e-02 1.29537865e-01 5.07022950e-02] [9.49297705e-01 1.29537865e-01 9.49297705e-01] [5.50702295e-01 6.29537865e-01 5.07022950e-02] [4.49297705e-01 6.29537865e-01 9.49297705e-01]] cellpar = Cell([[12.831327716540793, -1.977657471536501e-16, -4.482964380042891], [-1.2630286422709798e-18, 3.693497253063589, -8.958849331716752e-17], [0.2223430245688607, -2.6576948486620146e-17, 3.6981392443898438]]) forces = [[ 5.53705904e-09 4.61206178e-10 4.58705080e-10] [-5.53705904e-09 4.61206178e-10 -4.58705080e-10] [ 5.53705904e-09 4.61206178e-10 4.58705080e-10] [-5.53705904e-09 4.61206178e-10 -4.58705080e-10] [ 7.20385392e-28 -2.10663589e-09 5.10980034e-26] [ 7.20385392e-28 -2.10663589e-09 5.10980034e-26] [ 2.16163691e-09 5.92112187e-10 2.84687711e-10] [-2.16163691e-09 5.92112187e-10 -2.84687711e-10] [ 2.16163691e-09 5.92112187e-10 2.84687711e-10] [-2.16163691e-09 5.92112187e-10 -2.84687711e-10]] stress = [-8.48308988e-11 -6.41333722e-11 1.50524369e-11 1.76698762e-26 4.37191466e-11 9.89008556e-27] energy per atom = -21.350293038255195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_mC10_5_c_ac, while relaxed is A2B3_oI10_44_c_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.