element(s): ['O', 'Ta'] AFLOW prototype label: A3B2_mC20_12_3i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0135', '0.23730803', '0.94092479', '141.9219', '0.4181232', '0.55634102', '0.96797219', '0.15398335', '0.73430984', '0.20797439', '0.68091592', '0.84430326', '0.30304193', '0.64339406'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ta', 'Ta'] representative atom coordinates = [[0.4181232 0. 0.55634102] [0.96797219 0. 0.15398335] [0.73430984 0. 0.20797439] [0.68091592 0. 0.84430326] [0.30304193 0. 0.64339406]] spacegroup = 12 cell = [[12.0135, 0, 0], [0, 2.8509, 0], [-8.8980214281663, 0, 6.9714495697734]] ========================================= Step Time Energy fmax BFGS: 0 17:00:43 -97.690484 198.8999 BFGS: 1 17:00:43 -144.417835 145.6347 BFGS: 2 17:00:43 -164.006835 141.3894 BFGS: 3 17:00:43 -179.358400 134.0311 BFGS: 4 17:00:43 -191.485331 126.3066 BFGS: 5 17:00:43 -204.294665 120.9532 BFGS: 6 17:00:43 -218.322446 114.7753 BFGS: 7 17:00:43 -234.431629 108.8908 BFGS: 8 17:00:43 -249.119366 103.3112 BFGS: 9 17:00:43 -262.958031 98.1790 BFGS: 10 17:00:43 -276.682450 93.0646 BFGS: 11 17:00:43 -290.180157 87.9762 BFGS: 12 17:00:43 -303.082252 83.0977 BFGS: 13 17:00:43 -314.879041 78.5901 BFGS: 14 17:00:44 -325.928579 74.3600 BFGS: 15 17:00:44 -336.266091 70.3946 BFGS: 16 17:00:44 -346.063806 66.6544 BFGS: 17 17:00:44 -355.368655 63.2504 BFGS: 18 17:00:44 -364.276723 61.7928 BFGS: 19 17:00:44 -372.859990 60.3498 BFGS: 20 17:00:44 -381.184390 58.9525 BFGS: 21 17:00:44 -389.330534 57.6168 BFGS: 22 17:00:44 -397.386406 56.3638 BFGS: 23 17:00:44 -404.911515 55.2990 BFGS: 24 17:00:44 -411.786323 54.4338 BFGS: 25 17:00:45 -418.726042 53.6320 BFGS: 26 17:00:46 -425.811771 52.8085 BFGS: 27 17:00:46 -433.189181 51.9596 BFGS: 28 17:00:47 -441.028508 51.0527 BFGS: 29 17:00:48 -449.403212 50.0937 BFGS: 30 17:00:48 -457.805320 49.0592 BFGS: 31 17:00:49 -464.838139 47.3378 BFGS: 32 17:00:49 -469.828331 44.6787 BFGS: 33 17:00:50 -473.662313 41.7980 BFGS: 34 17:00:50 -476.867183 39.1966 BFGS: 35 17:00:51 -479.685708 36.9408 BFGS: 36 17:00:52 -482.246959 34.9818 BFGS: 37 17:00:52 -484.627140 33.2476 BFGS: 38 17:00:52 -486.873117 31.7057 BFGS: 39 17:00:53 -489.015959 30.2919 BFGS: 40 17:00:53 -491.079973 28.9867 BFGS: 41 17:00:54 -493.075281 27.7599 BFGS: 42 17:00:55 -495.013528 26.5957 BFGS: 43 17:00:55 -496.904988 25.4625 BFGS: 44 17:00:56 -498.752144 24.3489 BFGS: 45 17:00:57 -500.559112 23.2279 BFGS: 46 17:00:58 -502.325142 22.0826 BFGS: 47 17:00:59 -504.048118 20.8977 BFGS: 48 17:00:59 -505.724748 19.6541 BFGS: 49 17:01:00 -507.349139 18.3439 BFGS: 50 17:01:01 -508.915557 16.9481 BFGS: 51 17:01:02 -510.414700 15.4789 BFGS: 52 17:01:03 -511.841269 13.9211 BFGS: 53 17:01:03 -513.182162 12.3026 BFGS: 54 17:01:04 -514.436479 10.8808 BFGS: 55 17:01:04 -515.561796 10.3167 BFGS: 56 17:01:05 -516.494035 9.7866 BFGS: 57 17:01:06 -517.289275 9.3294 BFGS: 58 17:01:07 -517.966893 8.9097 BFGS: 59 17:01:07 -518.559722 8.5441 BFGS: 60 17:01:08 -519.082763 8.2152 BFGS: 61 17:01:08 -519.553630 7.9255 BFGS: 62 17:01:09 -519.982391 7.6652 BFGS: 63 17:01:09 -520.378402 7.4301 BFGS: 64 17:01:10 -520.748074 7.2210 BFGS: 65 17:01:11 -521.097296 7.0309 BFGS: 66 17:01:12 -521.430373 6.8552 BFGS: 67 17:01:12 -521.751434 6.6938 BFGS: 68 17:01:12 -522.064881 6.5405 BFGS: 69 17:01:13 -522.374133 6.3947 BFGS: 70 17:01:14 -522.684520 6.2593 BFGS: 71 17:01:15 -523.000723 6.1230 BFGS: 72 17:01:15 -523.259330 6.0241 BFGS: 73 17:01:16 -523.829638 5.8514 BFGS: 74 17:01:17 -524.522803 5.6721 BFGS: 75 17:01:18 -525.341198 5.4868 BFGS: 76 17:01:18 -526.320012 5.2666 BFGS: 77 17:01:19 -527.582800 5.2336 BFGS: 78 17:01:19 -529.067968 5.9588 BFGS: 79 17:01:19 -530.772705 6.6619 BFGS: 80 17:01:20 -532.691333 7.3003 BFGS: 81 17:01:20 -534.298682 7.7202 BFGS: 82 17:01:21 -535.079807 7.8040 BFGS: 83 17:01:21 -536.682252 8.2764 BFGS: 84 17:01:22 -538.336752 8.7695 BFGS: 85 17:01:23 -539.347875 9.0434 BFGS: 86 17:01:23 -542.205857 10.0654 BFGS: 87 17:01:24 -545.800471 10.8927 BFGS: 88 17:01:25 -549.594040 9.9490 BFGS: 89 17:01:26 -552.795795 9.7444 BFGS: 90 17:01:26 -554.583777 8.4137 BFGS: 91 17:01:26 -556.160228 7.9233 BFGS: 92 17:01:27 -557.367216 7.6160 BFGS: 93 17:01:27 -558.417796 7.3107 BFGS: 94 17:01:28 -559.244365 6.9479 BFGS: 95 17:01:29 -560.000689 6.6576 BFGS: 96 17:01:29 -560.626184 6.3118 BFGS: 97 17:01:30 -561.210845 6.0497 BFGS: 98 17:01:31 -561.713392 5.7300 BFGS: 99 17:01:31 -562.193176 5.6158 BFGS: 100 17:01:32 -562.617535 5.8079 BFGS: 101 17:01:33 -563.027501 5.9797 BFGS: 102 17:01:33 -563.396713 6.2795 BFGS: 103 17:01:34 -563.733774 6.5177 BFGS: 104 17:01:34 -564.035002 6.8169 BFGS: 105 17:01:35 -564.320252 7.0487 BFGS: 106 17:01:36 -564.586819 7.3096 BFGS: 107 17:01:37 -564.847672 7.5128 BFGS: 108 17:01:37 -565.098781 7.7339 BFGS: 109 17:01:38 -565.350962 7.9032 BFGS: 110 17:01:39 -565.600859 8.0778 BFGS: 111 17:01:40 -565.849706 8.2195 BFGS: 112 17:01:41 -566.102410 8.3617 BFGS: 113 17:01:42 -566.357828 8.4744 BFGS: 114 17:01:43 -566.618007 8.5817 BFGS: 115 17:01:43 -566.882803 8.6644 BFGS: 116 17:01:44 -567.154324 8.7448 BFGS: 117 17:01:45 -567.433901 8.7989 BFGS: 118 17:01:45 -567.723536 8.8457 BFGS: 119 17:01:46 -568.014051 8.8639 BFGS: 120 17:01:47 -568.304156 8.8683 BFGS: 121 17:01:47 -568.593213 8.8481 BFGS: 122 17:01:48 -568.883733 8.8118 BFGS: 123 17:01:49 -569.178132 8.7478 BFGS: 124 17:01:49 -569.479575 8.6772 BFGS: 125 17:01:50 -569.786465 8.5618 BFGS: 126 17:01:51 -570.106947 8.4231 BFGS: 127 17:01:52 -570.428364 8.2504 BFGS: 128 17:01:53 -570.715892 8.0771 BFGS: 129 17:01:55 -571.007727 7.8813 BFGS: 130 17:01:55 -571.263975 7.6871 BFGS: 131 17:01:56 -571.517793 7.4888 BFGS: 132 17:01:56 -571.760572 7.2860 BFGS: 133 17:01:57 -572.000463 7.0819 BFGS: 134 17:01:58 -572.236373 6.8734 BFGS: 135 17:01:59 -572.470727 6.6721 BFGS: 136 17:02:00 -572.703390 6.4757 BFGS: 137 17:02:01 -572.935180 6.2690 BFGS: 138 17:02:02 -573.166226 6.3575 BFGS: 139 17:02:04 -573.397287 6.4583 BFGS: 140 17:02:05 -573.626791 6.5344 BFGS: 141 17:02:06 -573.856118 6.5934 BFGS: 142 17:02:06 -574.084795 6.6232 BFGS: 143 17:02:07 -574.312421 6.6436 BFGS: 144 17:02:07 -574.538935 6.6338 BFGS: 145 17:02:08 -574.763914 6.6087 BFGS: 146 17:02:08 -574.986848 6.5573 BFGS: 147 17:02:09 -575.208350 6.4902 BFGS: 148 17:02:10 -575.425646 6.4038 BFGS: 149 17:02:11 -575.640692 6.2995 BFGS: 150 17:02:12 -575.852057 6.1705 BFGS: 151 17:02:12 -576.059739 6.0242 BFGS: 152 17:02:13 -576.262753 5.8554 BFGS: 153 17:02:14 -576.460276 5.6677 BFGS: 154 17:02:15 -576.652427 5.4638 BFGS: 155 17:02:15 -576.838218 5.2332 BFGS: 156 17:02:16 -577.016318 5.0019 BFGS: 157 17:02:17 -577.187254 4.7378 BFGS: 158 17:02:17 -577.350165 4.4559 BFGS: 159 17:02:18 -577.503744 4.1557 BFGS: 160 17:02:18 -577.647837 3.8267 BFGS: 161 17:02:19 -577.781054 3.4736 BFGS: 162 17:02:20 -577.902541 3.0928 BFGS: 163 17:02:20 -578.010979 2.6929 BFGS: 164 17:02:21 -578.105272 2.3469 BFGS: 165 17:02:22 -578.183818 2.0132 BFGS: 166 17:02:23 -578.245517 2.0155 BFGS: 167 17:02:24 -578.287271 1.9851 BFGS: 168 17:02:24 -578.305186 1.8953 BFGS: 169 17:02:25 -578.309931 1.8322 BFGS: 170 17:02:26 -578.321311 1.5929 BFGS: 171 17:02:27 -578.323600 1.5150 BFGS: 172 17:02:27 -578.324817 1.4825 BFGS: 173 17:02:28 -578.326040 1.4614 BFGS: 174 17:02:29 -578.327900 1.4289 BFGS: 175 17:02:29 -578.330400 1.3947 BFGS: 176 17:02:30 -578.333541 1.4224 BFGS: 177 17:02:31 -578.337467 1.5093 BFGS: 178 17:02:31 -578.343326 1.6409 BFGS: 179 17:02:32 -578.350073 1.7036 BFGS: 180 17:02:32 -578.357906 1.7367 BFGS: 181 17:02:33 -578.366359 1.7268 BFGS: 182 17:02:33 -578.375245 1.6970 BFGS: 183 17:02:33 -578.384293 1.6496 BFGS: 184 17:02:33 -578.393197 1.6003 BFGS: 185 17:02:34 -578.401954 1.5395 BFGS: 186 17:02:35 -578.410426 1.4750 BFGS: 187 17:02:35 -578.418533 1.4294 BFGS: 188 17:02:36 -578.426234 1.4123 BFGS: 189 17:02:36 -578.433519 1.3831 BFGS: 190 17:02:37 -578.440398 1.3443 BFGS: 191 17:02:38 -578.446893 1.2978 BFGS: 192 17:02:38 -578.453031 1.2453 BFGS: 193 17:02:38 -578.458842 1.1882 BFGS: 194 17:02:39 -578.464352 1.1276 BFGS: 195 17:02:39 -578.469586 1.0644 BFGS: 196 17:02:40 -578.474564 0.9995 BFGS: 197 17:02:40 -578.479301 0.9335 BFGS: 198 17:02:41 -578.483808 0.8669 BFGS: 199 17:02:42 -578.488094 0.8004 BFGS: 200 17:02:42 -578.492161 0.7344 BFGS: 201 17:02:43 -578.496012 0.6692 BFGS: 202 17:02:43 -578.499647 0.6263 BFGS: 203 17:02:44 -578.503062 0.5974 BFGS: 204 17:02:45 -578.506257 0.5694 BFGS: 205 17:02:46 -578.509228 0.5416 BFGS: 206 17:02:46 -578.511974 0.5141 BFGS: 207 17:02:47 -578.514495 0.4869 BFGS: 208 17:02:47 -578.516790 0.4602 BFGS: 209 17:02:48 -578.518862 0.4340 BFGS: 210 17:02:49 -578.520717 0.4096 BFGS: 211 17:02:49 -578.522360 0.3897 BFGS: 212 17:02:50 -578.523801 0.3712 BFGS: 213 17:02:51 -578.525050 0.3541 BFGS: 214 17:02:51 -578.526120 0.3384 BFGS: 215 17:02:52 -578.527026 0.3239 BFGS: 216 17:02:53 -578.527784 0.3107 BFGS: 217 17:02:53 -578.528391 0.3070 BFGS: 218 17:02:54 -578.528895 0.2987 BFGS: 219 17:02:55 -578.529321 0.2840 BFGS: 220 17:02:55 -578.529658 0.2746 BFGS: 221 17:02:56 -578.529930 0.2633 BFGS: 222 17:02:56 -578.530146 0.2557 BFGS: 223 17:02:58 -578.530324 0.2463 BFGS: 224 17:02:58 -578.530470 0.2397 BFGS: 225 17:02:59 -578.530596 0.2310 BFGS: 226 17:03:00 -578.530704 0.2248 BFGS: 227 17:03:00 -578.530801 0.2151 BFGS: 228 17:03:01 -578.530881 0.2085 BFGS: 229 17:03:01 -578.530945 0.1910 BFGS: 230 17:03:02 -578.530969 0.1911 BFGS: 231 17:03:03 -578.530989 0.1801 BFGS: 232 17:03:03 -578.531003 0.1835 BFGS: 233 17:03:04 -578.531009 0.1857 BFGS: 234 17:03:04 -578.531010 0.1869 BFGS: 235 17:03:05 -578.531012 0.1883 BFGS: 236 17:03:05 -578.531013 0.1884 BFGS: 237 17:03:06 -578.531016 0.1879 BFGS: 238 17:03:06 -578.531020 0.1866 BFGS: 239 17:03:07 -578.531027 0.1842 BFGS: 240 17:03:07 -578.531039 0.1847 BFGS: 241 17:03:08 -578.531060 0.1852 BFGS: 242 17:03:08 -578.531099 0.1850 BFGS: 243 17:03:10 -578.531169 0.1828 BFGS: 244 17:03:10 -578.531295 0.1764 BFGS: 245 17:03:11 -578.531518 0.1620 BFGS: 246 17:03:12 -578.531910 0.2256 BFGS: 247 17:03:13 -578.532528 0.2461 BFGS: 248 17:03:14 -578.533103 0.1964 BFGS: 249 17:03:14 -578.533587 0.1008 BFGS: 250 17:03:15 -578.533777 0.0211 BFGS: 251 17:03:16 -578.533797 0.0225 BFGS: 252 17:03:17 -578.533804 0.0159 BFGS: 253 17:03:17 -578.533806 0.0081 BFGS: 254 17:03:17 -578.533808 0.0026 BFGS: 255 17:03:17 -578.533808 0.0009 BFGS: 256 17:03:17 -578.533808 0.0003 BFGS: 257 17:03:18 -578.533808 0.0001 BFGS: 258 17:03:18 -578.533808 0.0000 BFGS: 259 17:03:18 -578.533808 0.0000 BFGS: 260 17:03:18 -578.533808 0.0000 BFGS: 261 17:03:18 -578.533808 0.0000 BFGS: 262 17:03:18 -578.533808 0.0000 BFGS: 263 17:03:18 -578.533808 0.0000 BFGS: 264 17:03:18 -578.533808 0.0000 Minimization converged after 264 steps. Maximum force component: 4.952962442798544e-09 eV/Angstrom Maximum stress component: 2.728551122557751e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[4.03086488e-01 8.12225301e-32 4.38977115e-01] [5.96913512e-01 0.00000000e+00 5.61022885e-01] [9.03086488e-01 5.00000000e-01 4.38977115e-01] [9.69135124e-02 5.00000000e-01 5.61022885e-01] [1.00000000e+00 7.75720793e-33 2.50000000e-01] [1.45004128e-12 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.96913512e-01 2.27582792e-32 6.10228851e-02] [4.03086488e-01 3.37666698e-32 9.38977115e-01] [9.69135124e-02 5.00000000e-01 6.10228851e-02] [9.03086488e-01 5.00000000e-01 9.38977115e-01] [7.09117961e-01 1.73396413e-32 8.45922000e-01] [2.90882039e-01 4.79121667e-33 1.54078000e-01] [2.09117961e-01 5.00000000e-01 8.45922000e-01] [7.90882039e-01 5.00000000e-01 1.54078000e-01] [2.90882039e-01 4.56306349e-33 6.54078000e-01] [7.09117961e-01 1.46018032e-32 3.45922000e-01] [7.90882039e-01 5.00000000e-01 6.54078000e-01] [2.09117961e-01 5.00000000e-01 3.45922000e-01]] cellpar = Cell([[11.895126814783062, 4.353566742284836e-17, -3.0549453572242955], [8.308527961827513e-18, 3.3765560322172568, 1.4874701310163996e-17], [-8.924881947824534, -4.74682074204896e-18, 7.974809496959221]]) forces = [[-4.65624265e-09 -1.50982687e-26 1.59140808e-09] [ 4.65624265e-09 1.50982687e-26 -1.59140808e-09] [-4.65624265e-09 -1.50982687e-26 1.59140808e-09] [ 4.65624265e-09 1.50982687e-26 -1.59140808e-09] [-1.28708838e-09 6.86964407e-27 2.68773483e-09] [ 1.28708838e-09 -6.86964407e-27 -2.68773483e-09] [-1.28708838e-09 6.86964407e-27 2.68773483e-09] [ 1.28708838e-09 -6.86964407e-27 -2.68773483e-09] [ 4.95296244e-09 1.91679087e-26 -1.06028811e-09] [-4.95296244e-09 -1.91679087e-26 1.06028811e-09] [ 4.95296244e-09 1.91679087e-26 -1.06028811e-09] [-4.95296244e-09 -1.91679087e-26 1.06028811e-09] [ 1.02436113e-09 -1.66414675e-26 -4.41359007e-09] [-1.02436113e-09 1.66414675e-26 4.41359007e-09] [ 1.02436113e-09 -1.66414675e-26 -4.41359007e-09] [-1.02436113e-09 1.66414675e-26 4.41359007e-09] [-2.64711422e-09 -7.59054401e-27 1.10684502e-09] [ 2.64711422e-09 7.59054401e-27 -1.10684502e-09] [-2.64711422e-09 -7.59054401e-27 1.10684502e-09] [ 2.64711422e-09 7.59054401e-27 -1.10684502e-09]] stress = [-2.72855112e-10 -2.41247039e-10 8.17750744e-11 -2.78285328e-28 1.30947885e-10 7.48375844e-28] energy per atom = -28.926690387140116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B2_mC20_12_3i_2i, while relaxed is A3B2_mC10_12_ai_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.