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 11:19:57 -13.666082 182.5523 BFGS: 1 11:19:58 -24.288653 169.4747 BFGS: 2 11:19:58 -32.866136 157.6938 BFGS: 3 11:19:58 -43.570042 145.2629 BFGS: 4 11:19:58 -53.067281 133.8424 BFGS: 5 11:19:58 -61.314986 123.4028 BFGS: 6 11:19:58 -68.669392 113.8180 BFGS: 7 11:19:58 -75.679822 104.7507 BFGS: 8 11:19:59 -82.189542 96.2910 BFGS: 9 11:19:59 -87.873295 88.5335 BFGS: 10 11:19:59 -93.241573 81.2477 BFGS: 11 11:19:59 -98.081865 74.4684 BFGS: 12 11:19:59 -102.528666 68.1039 BFGS: 13 11:19:59 -106.595517 62.1360 BFGS: 14 11:19:59 -110.324340 56.5301 BFGS: 15 11:19:59 -113.748161 51.2283 BFGS: 16 11:19:59 -116.892786 46.2068 BFGS: 17 11:19:59 -119.773210 41.4213 BFGS: 18 11:19:59 -122.393739 36.8594 BFGS: 19 11:19:59 -124.748348 32.5253 BFGS: 20 11:20:00 -126.823904 28.4319 BFGS: 21 11:20:00 -128.607497 24.6015 BFGS: 22 11:20:00 -130.096446 21.0597 BFGS: 23 11:20:00 -131.301081 17.8098 BFGS: 24 11:20:01 -132.245903 14.8601 BFGS: 25 11:20:01 -132.965935 12.2039 BFGS: 26 11:20:01 -133.501854 9.8277 BFGS: 27 11:20:01 -133.897058 7.7133 BFGS: 28 11:20:01 -134.193644 5.8403 BFGS: 29 11:20:01 -134.429521 4.1883 BFGS: 30 11:20:01 -134.635852 2.7642 BFGS: 31 11:20:01 -134.833951 1.5032 BFGS: 32 11:20:01 -135.035381 1.4829 BFGS: 33 11:20:01 -135.247257 1.4755 BFGS: 34 11:20:01 -135.473150 1.4172 BFGS: 35 11:20:02 -135.669568 1.9587 BFGS: 36 11:20:02 -135.835872 2.2430 BFGS: 37 11:20:02 -135.983449 2.3388 BFGS: 38 11:20:02 -136.117580 2.2919 BFGS: 39 11:20:02 -136.240913 2.1376 BFGS: 40 11:20:02 -136.355388 1.9080 BFGS: 41 11:20:02 -136.463514 1.8729 BFGS: 42 11:20:03 -136.568741 2.0208 BFGS: 43 11:20:03 -136.672684 2.1564 BFGS: 44 11:20:03 -136.779279 2.2820 BFGS: 45 11:20:03 -136.887989 2.4017 BFGS: 46 11:20:03 -136.997315 2.4969 BFGS: 47 11:20:03 -137.110204 2.5889 BFGS: 48 11:20:03 -137.226408 2.7501 BFGS: 49 11:20:03 -137.347015 2.9524 BFGS: 50 11:20:03 -137.470354 3.1503 BFGS: 51 11:20:03 -137.599581 3.3304 BFGS: 52 11:20:03 -137.732176 3.5055 BFGS: 53 11:20:03 -137.868935 3.6755 BFGS: 54 11:20:03 -138.009835 3.8443 BFGS: 55 11:20:03 -138.153919 4.0158 BFGS: 56 11:20:03 -138.301905 4.1883 BFGS: 57 11:20:03 -138.453056 4.3654 BFGS: 58 11:20:03 -138.607479 4.5480 BFGS: 59 11:20:04 -138.764716 4.7371 BFGS: 60 11:20:04 -138.924004 4.9348 BFGS: 61 11:20:04 -139.084749 5.1424 BFGS: 62 11:20:04 -139.247772 5.3542 BFGS: 63 11:20:04 -139.412252 5.5750 BFGS: 64 11:20:04 -139.577952 5.8036 BFGS: 65 11:20:04 -139.746275 6.0412 BFGS: 66 11:20:04 -139.918798 6.2793 BFGS: 67 11:20:04 -140.090921 6.5287 BFGS: 68 11:20:04 -140.264254 6.7843 BFGS: 69 11:20:05 -140.438250 7.0469 BFGS: 70 11:20:05 -140.616185 7.3140 BFGS: 71 11:20:05 -140.795945 7.5882 BFGS: 72 11:20:05 -140.975780 7.8697 BFGS: 73 11:20:05 -141.155651 8.1596 BFGS: 74 11:20:05 -141.335854 8.4571 BFGS: 75 11:20:06 -141.516458 8.7612 BFGS: 76 11:20:06 -141.697877 9.0714 BFGS: 77 11:20:06 -141.880451 9.3867 BFGS: 78 11:20:06 -142.064143 9.7065 BFGS: 79 11:20:06 -142.249281 10.0300 BFGS: 80 11:20:06 -142.436351 10.3551 BFGS: 81 11:20:06 -142.626017 10.6819 BFGS: 82 11:20:06 -142.819512 11.0284 BFGS: 83 11:20:06 -143.017914 11.5998 BFGS: 84 11:20:06 -143.221897 12.1841 BFGS: 85 11:20:06 -143.432018 12.7797 BFGS: 86 11:20:06 -143.649919 13.3841 BFGS: 87 11:20:06 -143.877131 13.9959 BFGS: 88 11:20:06 -144.116089 14.6083 BFGS: 89 11:20:06 -144.370561 15.2032 BFGS: 90 11:20:06 -144.643638 15.8096 BFGS: 91 11:20:06 -144.939977 16.4028 BFGS: 92 11:20:06 -145.266231 16.9750 BFGS: 93 11:20:06 -145.627751 17.5119 BFGS: 94 11:20:06 -146.034107 18.0074 BFGS: 95 11:20:06 -146.490641 18.4677 BFGS: 96 11:20:06 -147.005525 18.8843 BFGS: 97 11:20:06 -147.584863 19.2413 BFGS: 98 11:20:06 -148.231461 19.5535 BFGS: 99 11:20:06 -148.948582 19.7996 BFGS: 100 11:20:06 -149.737707 20.0109 BFGS: 101 11:20:06 -150.597134 20.1641 BFGS: 102 11:20:06 -151.523877 20.2663 BFGS: 103 11:20:06 -152.512928 20.3195 BFGS: 104 11:20:06 -153.562687 20.3135 BFGS: 105 11:20:06 -154.668934 20.2494 BFGS: 106 11:20:06 -155.829114 20.1093 BFGS: 107 11:20:06 -157.042199 19.8747 BFGS: 108 11:20:06 -158.313927 19.5121 BFGS: 109 11:20:06 -159.733797 18.7517 BFGS: 110 11:20:06 -160.870071 18.7318 BFGS: 111 11:20:06 -162.289661 17.7763 BFGS: 112 11:20:06 -163.603558 16.6668 BFGS: 113 11:20:06 -164.820515 15.5315 BFGS: 114 11:20:06 -165.978926 14.3641 BFGS: 115 11:20:06 -167.091932 13.1695 BFGS: 116 11:20:06 -168.172045 11.9653 BFGS: 117 11:20:06 -169.225110 10.7552 BFGS: 118 11:20:07 -170.262810 9.5467 BFGS: 119 11:20:07 -171.297638 8.3502 BFGS: 120 11:20:07 -172.355823 7.1545 BFGS: 121 11:20:07 -173.445788 5.9618 BFGS: 122 11:20:07 -174.592696 4.7617 BFGS: 123 11:20:07 -175.822206 5.3067 BFGS: 124 11:20:07 -177.168020 6.4420 BFGS: 125 11:20:07 -178.670174 7.8332 BFGS: 126 11:20:07 -180.367420 9.4587 BFGS: 127 11:20:07 -182.306843 11.2128 BFGS: 128 11:20:07 -184.485221 12.8886 BFGS: 129 11:20:07 -186.844218 13.9609 BFGS: 130 11:20:07 -189.104589 13.3799 BFGS: 131 11:20:07 -190.779213 9.3346 BFGS: 132 11:20:07 -191.161797 7.5804 BFGS: 133 11:20:07 -191.382228 7.2264 BFGS: 134 11:20:07 -191.548446 6.9836 BFGS: 135 11:20:07 -191.721705 6.6756 BFGS: 136 11:20:07 -191.893593 6.3352 BFGS: 137 11:20:07 -192.064392 5.9921 BFGS: 138 11:20:07 -192.236169 5.6544 BFGS: 139 11:20:07 -192.410599 5.3325 BFGS: 140 11:20:07 -192.588498 5.2619 BFGS: 141 11:20:07 -192.770299 5.3332 BFGS: 142 11:20:07 -192.956427 5.4092 BFGS: 143 11:20:07 -193.147199 5.4882 BFGS: 144 11:20:07 -193.342045 5.5775 BFGS: 145 11:20:07 -193.541101 5.6707 BFGS: 146 11:20:07 -193.743423 5.7706 BFGS: 147 11:20:07 -193.949026 6.0081 BFGS: 148 11:20:07 -194.157905 6.4150 BFGS: 149 11:20:07 -194.369827 6.8101 BFGS: 150 11:20:07 -194.584688 7.2031 BFGS: 151 11:20:07 -194.801837 7.5859 BFGS: 152 11:20:07 -195.020943 7.9585 BFGS: 153 11:20:07 -195.241755 8.3243 BFGS: 154 11:20:07 -195.470062 8.6753 BFGS: 155 11:20:07 -195.715452 9.0280 BFGS: 156 11:20:08 -195.995640 9.3852 BFGS: 157 11:20:08 -196.351312 9.7674 BFGS: 158 11:20:08 -196.883837 10.2181 BFGS: 159 11:20:08 -197.847528 10.7897 BFGS: 160 11:20:08 -199.336657 11.5371 BFGS: 161 11:20:08 -201.384659 13.0755 BFGS: 162 11:20:08 -203.705262 11.3111 BFGS: 163 11:20:08 -204.809491 8.2870 BFGS: 164 11:20:08 -205.302658 9.0438 BFGS: 165 11:20:08 -205.480822 7.7587 BFGS: 166 11:20:08 -205.637780 7.4623 BFGS: 167 11:20:08 -205.818333 7.8059 BFGS: 168 11:20:08 -206.025893 7.7097 BFGS: 169 11:20:08 -206.258962 7.2910 BFGS: 170 11:20:08 -206.516541 6.6372 BFGS: 171 11:20:08 -206.797555 5.8343 BFGS: 172 11:20:08 -207.102261 5.7892 BFGS: 173 11:20:08 -207.428660 5.7724 BFGS: 174 11:20:08 -207.770047 5.7583 BFGS: 175 11:20:08 -208.118234 5.7374 BFGS: 176 11:20:09 -208.466896 5.8411 BFGS: 177 11:20:09 -208.811832 5.8960 BFGS: 178 11:20:09 -209.149770 5.8938 BFGS: 179 11:20:09 -209.477752 5.8345 BFGS: 180 11:20:09 -209.793790 5.6982 BFGS: 181 11:20:09 -210.095169 5.5256 BFGS: 182 11:20:09 -210.379355 5.2776 BFGS: 183 11:20:09 -210.643856 4.9670 BFGS: 184 11:20:09 -210.886065 4.5961 BFGS: 185 11:20:09 -211.103491 4.4713 BFGS: 186 11:20:09 -211.292992 4.4571 BFGS: 187 11:20:09 -211.450625 4.4185 BFGS: 188 11:20:09 -211.573179 4.3417 BFGS: 189 11:20:09 -211.654946 4.2189 BFGS: 190 11:20:09 -211.690480 4.0399 BFGS: 191 11:20:09 -211.699538 3.9591 BFGS: 192 11:20:09 -211.720964 3.7013 BFGS: 193 11:20:10 -211.730235 3.5700 BFGS: 194 11:20:10 -211.745880 3.3697 BFGS: 195 11:20:10 -211.764537 3.1997 BFGS: 196 11:20:10 -211.785974 3.0420 BFGS: 197 11:20:10 -211.809343 2.9009 BFGS: 198 11:20:10 -211.833853 2.7737 BFGS: 199 11:20:10 -211.858895 2.6585 BFGS: 200 11:20:10 -211.883981 2.5542 BFGS: 201 11:20:10 -211.908716 2.4596 BFGS: 202 11:20:10 -211.932793 2.3740 BFGS: 203 11:20:10 -211.955987 2.2966 BFGS: 204 11:20:10 -211.978147 2.2268 BFGS: 205 11:20:11 -211.999184 2.1643 BFGS: 206 11:20:11 -212.019055 2.1085 BFGS: 207 11:20:11 -212.037756 2.0637 BFGS: 208 11:20:11 -212.055308 2.0196 BFGS: 209 11:20:11 -212.071719 1.9819 BFGS: 210 11:20:11 -212.087066 1.9497 BFGS: 211 11:20:11 -212.101381 1.9228 BFGS: 212 11:20:11 -212.114717 1.9010 BFGS: 213 11:20:11 -212.127118 1.8841 BFGS: 214 11:20:11 -212.138633 1.8718 BFGS: 215 11:20:11 -212.149307 1.8641 BFGS: 216 11:20:11 -212.159183 1.8606 BFGS: 217 11:20:12 -212.168304 1.8613 BFGS: 218 11:20:12 -212.176710 1.8660 BFGS: 219 11:20:12 -212.184443 1.8744 BFGS: 220 11:20:12 -212.191545 1.8863 BFGS: 221 11:20:12 -212.198059 1.9017 BFGS: 222 11:20:12 -212.204035 1.9167 BFGS: 223 11:20:12 -212.209480 1.9384 BFGS: 224 11:20:12 -212.214512 1.9625 BFGS: 225 11:20:12 -212.219180 1.9847 BFGS: 226 11:20:12 -212.223505 2.0141 BFGS: 227 11:20:12 -212.227567 2.0443 BFGS: 228 11:20:12 -212.231477 2.0759 BFGS: 229 11:20:12 -212.235335 2.1082 BFGS: 230 11:20:12 -212.239244 2.1414 BFGS: 231 11:20:12 -212.243297 2.1785 BFGS: 232 11:20:12 -212.247607 2.2058 BFGS: 233 11:20:12 -212.252152 2.2429 BFGS: 234 11:20:12 -212.257010 2.2801 BFGS: 235 11:20:12 -212.262198 2.3186 BFGS: 236 11:20:12 -212.267722 2.3586 BFGS: 237 11:20:12 -212.273574 2.4004 BFGS: 238 11:20:12 -212.279734 2.4441 BFGS: 239 11:20:12 -212.286175 2.4899 BFGS: 240 11:20:12 -212.292863 2.5379 BFGS: 241 11:20:12 -212.299766 2.5881 BFGS: 242 11:20:13 -212.306857 2.6406 BFGS: 243 11:20:13 -212.314109 2.6953 BFGS: 244 11:20:13 -212.321505 2.7519 BFGS: 245 11:20:13 -212.329026 2.8105 BFGS: 246 11:20:13 -212.336658 2.8704 BFGS: 247 11:20:13 -212.344376 2.9324 BFGS: 248 11:20:13 -212.352189 2.9960 BFGS: 249 11:20:13 -212.360071 3.0607 BFGS: 250 11:20:13 -212.368016 3.1266 BFGS: 251 11:20:13 -212.376026 3.1930 BFGS: 252 11:20:13 -212.384069 3.2608 BFGS: 253 11:20:13 -212.392176 3.3287 BFGS: 254 11:20:13 -212.400335 3.3968 BFGS: 255 11:20:13 -212.408566 3.4644 BFGS: 256 11:20:13 -212.416835 3.5325 BFGS: 257 11:20:13 -212.425235 3.5958 BFGS: 258 11:20:13 -212.433740 3.6482 BFGS: 259 11:20:13 -212.442339 3.7151 BFGS: 260 11:20:13 -212.451141 3.7789 BFGS: 261 11:20:13 -212.460166 3.8405 BFGS: 262 11:20:13 -212.469610 3.8933 BFGS: 263 11:20:13 -212.479193 3.9503 BFGS: 264 11:20:13 -212.489391 3.9959 BFGS: 265 11:20:13 -212.500183 4.0502 BFGS: 266 11:20:13 -212.511629 4.0931 BFGS: 267 11:20:13 -212.524046 4.1270 BFGS: 268 11:20:13 -212.537504 4.1548 BFGS: 269 11:20:13 -212.552393 4.1718 BFGS: 270 11:20:13 -212.568988 4.1771 BFGS: 271 11:20:13 -212.587687 4.1675 BFGS: 272 11:20:13 -212.608951 4.1398 BFGS: 273 11:20:13 -212.633525 4.0882 BFGS: 274 11:20:13 -212.661456 4.0225 BFGS: 275 11:20:13 -212.694993 3.8966 BFGS: 276 11:20:13 -212.735210 3.7198 BFGS: 277 11:20:13 -212.785337 3.6641 BFGS: 278 11:20:13 -212.850730 3.4979 BFGS: 279 11:20:13 -212.888447 2.9770 BFGS: 280 11:20:13 -212.912344 2.3137 BFGS: 281 11:20:13 -212.926681 1.8568 BFGS: 282 11:20:13 -212.933198 1.6013 BFGS: 283 11:20:13 -212.942943 1.4682 BFGS: 284 11:20:13 -212.956599 1.4651 BFGS: 285 11:20:14 -212.971594 1.5578 BFGS: 286 11:20:14 -212.984818 1.7121 BFGS: 287 11:20:14 -212.997392 1.8793 BFGS: 288 11:20:14 -213.007127 2.0905 BFGS: 289 11:20:14 -213.014890 2.2536 BFGS: 290 11:20:14 -213.020355 2.4600 BFGS: 291 11:20:14 -213.024989 2.5730 BFGS: 292 11:20:14 -213.030198 2.6647 BFGS: 293 11:20:14 -213.035748 2.6801 BFGS: 294 11:20:14 -213.040956 2.6743 BFGS: 295 11:20:14 -213.045796 2.6586 BFGS: 296 11:20:14 -213.050275 2.6391 BFGS: 297 11:20:14 -213.054412 2.6218 BFGS: 298 11:20:14 -213.058119 2.5949 BFGS: 299 11:20:14 -213.061262 2.5685 BFGS: 300 11:20:14 -213.063844 2.5399 BFGS: 301 11:20:14 -213.065835 2.5099 BFGS: 302 11:20:14 -213.067222 2.4776 BFGS: 303 11:20:14 -213.068019 2.4423 BFGS: 304 11:20:14 -213.068295 2.4180 BFGS: 305 11:20:14 -213.068450 2.4010 BFGS: 306 11:20:14 -213.068565 2.3847 BFGS: 307 11:20:15 -213.068630 2.3768 BFGS: 308 11:20:15 -213.068669 2.3729 BFGS: 309 11:20:15 -213.068686 2.3733 BFGS: 310 11:20:15 -213.068695 2.3742 BFGS: 311 11:20:15 -213.068698 2.3753 BFGS: 312 11:20:15 -213.068700 2.3767 BFGS: 313 11:20:15 -213.068701 2.3774 BFGS: 314 11:20:15 -213.068705 2.3790 BFGS: 315 11:20:15 -213.068709 2.3808 BFGS: 316 11:20:15 -213.068721 2.3831 BFGS: 317 11:20:15 -213.068747 2.3868 BFGS: 318 11:20:16 -213.068814 2.3918 BFGS: 319 11:20:16 -213.068983 2.4002 BFGS: 320 11:20:16 -213.069418 2.4120 BFGS: 321 11:20:16 -213.070541 2.4297 BFGS: 322 11:20:16 -213.073451 2.4519 BFGS: 323 11:20:16 -213.080933 2.4737 BFGS: 324 11:20:16 -213.099749 2.4629 BFGS: 325 11:20:16 -213.143477 2.3606 BFGS: 326 11:20:16 -213.218221 2.1882 BFGS: 327 11:20:16 -213.328692 1.9974 BFGS: 328 11:20:17 -213.432829 1.2790 BFGS: 329 11:20:17 -213.488598 0.7514 BFGS: 330 11:20:17 -213.500898 0.4053 BFGS: 331 11:20:17 -213.502520 0.2412 BFGS: 332 11:20:17 -213.502874 0.0270 BFGS: 333 11:20:17 -213.502908 0.0488 BFGS: 334 11:20:17 -213.502930 0.0053 BFGS: 335 11:20:17 -213.502930 0.0006 BFGS: 336 11:20:17 -213.502930 0.0002 BFGS: 337 11:20:17 -213.502930 0.0001 BFGS: 338 11:20:17 -213.502930 0.0000 BFGS: 339 11:20:18 -213.502930 0.0000 BFGS: 340 11:20:18 -213.502930 0.0000 BFGS: 341 11:20:18 -213.502930 0.0000 BFGS: 342 11:20:18 -213.502930 0.0000 BFGS: 343 11:20:18 -213.502930 0.0000 Minimization converged after 343 steps. Maximum force component: 4.409748274103788e-09 eV/Angstrom Maximum stress component: 7.26572215044436e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.37896662e-01 1.51991997e-01 6.37896662e-01] [3.62103338e-01 1.51991997e-01 3.62103338e-01] [1.37896662e-01 6.51991997e-01 6.37896662e-01] [8.62103338e-01 6.51991997e-01 3.62103338e-01] [1.62698998e-16 4.36940258e-01 1.00000000e+00] [5.00000000e-01 9.36940258e-01 1.17612392e-16] [5.07022950e-02 1.29537866e-01 5.07022950e-02] [9.49297705e-01 1.29537866e-01 9.49297705e-01] [5.50702295e-01 6.29537866e-01 5.07022950e-02] [4.49297705e-01 6.29537866e-01 9.49297705e-01]] cellpar = Cell([[12.831156973953231, 1.7337021992338864e-16, -4.483453056670131], [2.1098247244558428e-17, 3.6934972530670316, -2.656583769758102e-18], [0.22248386769491915, 7.111884712376712e-19, 3.6981307737905467]]) forces = [[ 4.40974827e-09 3.65322868e-10 2.72247537e-10] [-4.40974827e-09 3.65322868e-10 -2.72247537e-10] [ 4.40974827e-09 3.65322868e-10 2.72247537e-10] [-4.40974827e-09 3.65322868e-10 -2.72247537e-10] [-7.83902989e-27 -1.37231472e-09 9.87050693e-28] [-7.83902989e-27 -1.37231472e-09 9.87050693e-28] [ 2.43338926e-09 3.20834423e-10 2.35327491e-10] [-2.43338926e-09 3.20834423e-10 -2.35327491e-10] [ 2.43338926e-09 3.20834423e-10 2.35327491e-10] [-2.43338926e-09 3.20834423e-10 -2.35327491e-10]] stress = [-7.26572215e-11 -5.89750794e-11 -7.12702687e-12 -2.58420605e-28 4.29113926e-11 4.72440038e-28] energy per atom = -21.350293038255167 =============================================== 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.