element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:30:14 -39.315920 103.049550 BFGS: 1 16:30:14 -77.321925 270.937574 BFGS: 2 16:30:14 -136.545790 519.136019 BFGS: 3 16:30:14 -189.619870 729.291479 BFGS: 4 16:30:14 -341.712802 1360.234309 BFGS: 5 16:30:14 -357.963373 1427.567195 BFGS: 6 16:30:14 -379.638369 1498.378693 BFGS: 7 16:30:14 -552.865005 2252.171984 BFGS: 8 16:30:14 -712.676510 2938.954320 BFGS: 9 16:30:14 -787.001144 3276.286750 BFGS: 10 16:30:14 -844.260782 3510.411953 BFGS: 11 16:30:14 -883.506873 3670.352018 BFGS: 12 16:30:14 -934.722418 3882.694873 BFGS: 13 16:30:14 -986.907458 4098.611251 BFGS: 14 16:30:14 -1073.598268 4462.921449 BFGS: 15 16:30:14 -1199.866675 5005.216608 BFGS: 16 16:30:14 -1243.284245 5196.223715 BFGS: 17 16:30:14 -1270.211439 5314.141480 BFGS: 18 16:30:14 -1299.043715 5439.380951 BFGS: 19 16:30:14 -1326.725024 5560.433943 BFGS: 20 16:30:14 -1366.448457 5737.162627 BFGS: 21 16:30:14 -1407.571489 5918.744624 BFGS: 22 16:30:15 -1454.379599 6125.276463 BFGS: 23 16:30:15 -1500.205102 6327.174130 BFGS: 24 16:30:15 -1546.070744 6528.764704 BFGS: 25 16:30:15 -1594.486019 6740.767758 BFGS: 26 16:30:15 -1645.368839 6962.226077 BFGS: 27 16:30:15 -1691.380275 7161.047616 BFGS: 28 16:30:15 -1740.101510 7371.633270 BFGS: 29 16:30:15 -1793.072429 7601.064012 BFGS: 30 16:30:15 -1850.062950 7848.422138 BFGS: 31 16:30:15 -1911.923318 8117.550655 BFGS: 32 16:30:15 -1978.388632 8407.405129 BFGS: 33 16:30:15 -2050.008070 8720.507893 BFGS: 34 16:30:15 -2126.578191 9056.162270 BFGS: 35 16:30:15 -2208.681991 9417.101478 BFGS: 36 16:30:15 -2292.491034 9787.769266 BFGS: 37 16:30:15 -2350.658087 10044.160879 BFGS: 38 16:30:15 -2439.916569 10448.686371 BFGS: 39 16:30:15 -2524.943652 10828.917542 BFGS: 40 16:30:15 -2626.876389 11285.621272 BFGS: 41 16:30:15 -2713.495985 11660.319569 BFGS: 42 16:30:15 -2798.044509 11999.484156 BFGS: 43 16:30:15 -2902.107912 12417.187331 BFGS: 44 16:30:15 -3008.356354 12828.471231 BFGS: 45 16:30:15 -3133.757538 13300.838829 BFGS: 46 16:30:15 -3258.294959 13758.408337 BFGS: 47 16:30:15 -3397.802147 14251.983503 BFGS: 48 16:30:15 -3539.622970 14734.766446 BFGS: 49 16:30:15 -3692.585605 15230.966293 BFGS: 50 16:30:15 -3846.982642 15704.629435 BFGS: 51 16:30:15 -4006.077353 16162.655097 BFGS: 52 16:30:15 -4161.250419 16575.794344 BFGS: 53 16:30:15 -4313.049714 16945.643748 BFGS: 54 16:30:15 -4456.093573 17254.515769 BFGS: 55 16:30:15 -4594.313796 17511.547487 BFGS: 56 16:30:15 -4726.896568 17688.065190 BFGS: 57 16:30:15 -4854.111236 17799.215708 BFGS: 58 16:30:15 -4975.237853 17872.264891 BFGS: 59 16:30:15 -5100.062428 17947.255171 BFGS: 60 16:30:15 -5224.234202 18033.038306 BFGS: 61 16:30:15 -5407.143133 18272.956976 BFGS: 62 16:30:15 -5522.819698 18281.802515 BFGS: 63 16:30:15 -5635.734449 18274.438261 BFGS: 64 16:30:15 -5737.161561 18240.926488 BFGS: 65 16:30:15 -5847.869991 18200.445519 BFGS: 66 16:30:16 -5946.946232 18157.900766 BFGS: 67 16:30:16 -6049.937403 18091.859225 BFGS: 68 16:30:16 -6148.119914 18028.696816 BFGS: 69 16:30:16 -6247.999250 17962.228304 BFGS: 70 16:30:16 -6346.421938 17890.098393 BFGS: 71 16:30:16 -6440.874965 17993.306236 BFGS: 72 16:30:16 -6530.398078 18593.106873 BFGS: 73 16:30:16 -6624.710468 19233.585654 BFGS: 74 16:30:16 -6717.047461 19871.928317 BFGS: 75 16:30:16 -6810.422321 20525.891864 BFGS: 76 16:30:16 -6906.637671 21221.079429 BFGS: 77 16:30:16 -7011.829412 21991.416048 BFGS: 78 16:30:16 -7114.859563 22760.198613 BFGS: 79 16:30:16 -7210.472564 23483.908108 BFGS: 80 16:30:16 -7303.707288 24196.930191 BFGS: 81 16:30:16 -7397.009910 24917.538619 BFGS: 82 16:30:16 -7491.207262 25651.996043 BFGS: 83 16:30:16 -7586.625036 26402.538620 BFGS: 84 16:30:16 -7683.459114 27170.339912 BFGS: 85 16:30:16 -7781.873050 27956.289878 BFGS: 86 16:30:16 -7882.023533 28755.763469 BFGS: 87 16:30:16 -7982.800132 29569.409105 BFGS: 88 16:30:16 -8087.160594 30421.936973 BFGS: 89 16:30:16 -8194.554078 31299.416751 BFGS: 90 16:30:16 -8303.186223 32189.250739 BFGS: 91 16:30:16 -8414.727501 33105.544428 BFGS: 92 16:30:16 -8529.166632 34048.045737 BFGS: 93 16:30:16 -8646.797770 35018.747040 BFGS: 94 16:30:16 -8767.897907 36019.605215 BFGS: 95 16:30:16 -8892.780032 37052.854517 BFGS: 96 16:30:16 -9021.776774 38120.933711 BFGS: 97 16:30:16 -9155.259557 39226.606400 BFGS: 98 16:30:16 -9293.618942 40372.865956 BFGS: 99 16:30:16 -9437.302452 41563.096320 BFGS: 100 16:30:16 -9586.797791 42801.113099 BFGS: 101 16:30:16 -9742.629517 44091.062052 BFGS: 102 16:30:16 -9905.391319 45437.650608 BFGS: 103 16:30:16 -10075.750554 46846.259607 BFGS: 104 16:30:16 -10254.442395 48322.854909 BFGS: 105 16:30:16 -10442.320902 49874.375104 BFGS: 106 16:30:16 -10640.358907 51507.205450 BFGS: 107 16:30:16 -10849.420356 53233.077964 BFGS: 108 16:30:16 -11071.755915 55065.809858 BFGS: 109 16:30:16 -11307.820792 57011.355270 BFGS: 110 16:30:16 -11560.354981 59090.638631 BFGS: 111 16:30:16 -11831.719762 61323.582946 BFGS: 112 16:30:16 -12125.435002 63737.882563 BFGS: 113 16:30:16 -12446.147890 66368.603695 BFGS: 114 16:30:16 -12800.689161 69270.304764 BFGS: 115 16:30:16 -13200.162209 72521.401386 BFGS: 116 16:30:17 -13660.667583 76237.994040 BFGS: 117 16:30:17 -14211.096856 80610.430312 BFGS: 118 16:30:17 -14896.585696 85929.003077 BFGS: 119 16:30:17 -15773.212015 92383.621971 BFGS: 120 16:30:17 -16176.973149 95029.435108 BFGS: 121 16:30:17 -16438.473596 96636.582471 BFGS: 122 16:30:17 -16775.226778 98464.121795 BFGS: 123 16:30:17 -17037.869092 100211.582516 BFGS: 124 16:30:17 -17389.902227 102682.073797 BFGS: 125 16:30:17 -17829.082580 105899.314946 BFGS: 126 16:30:17 -18359.936432 109927.012994 BFGS: 127 16:30:17 -18978.231147 114767.237709 BFGS: 128 16:30:17 -19630.493697 120032.271504 BFGS: 129 16:30:17 -20245.815437 125151.765725 BFGS: 130 16:30:17 -20836.345925 130212.707598 BFGS: 131 16:30:17 -21411.704692 135289.443140 BFGS: 132 16:30:17 -21977.207720 140424.390554 BFGS: 133 16:30:17 -22535.117580 145630.772173 BFGS: 134 16:30:17 -23086.192833 150903.236986 BFGS: 135 16:30:17 -23630.606077 156242.182090 BFGS: 136 16:30:17 -24168.220336 161649.952294 BFGS: 137 16:30:17 -24699.100857 167087.600819 BFGS: 138 16:30:17 -25224.487363 172561.165720 BFGS: 139 16:30:17 -25743.880845 178070.705103 BFGS: 140 16:30:17 -26257.686223 183607.817669 BFGS: 141 16:30:17 -26766.707780 189173.023419 BFGS: 142 16:30:17 -27271.977204 194791.335872 BFGS: 143 16:30:17 -27769.971333 200412.122094 BFGS: 144 16:30:17 -28267.772093 206065.937065 BFGS: 145 16:30:17 -28754.907514 211739.224811 BFGS: 146 16:30:17 -29240.617972 217405.418193 BFGS: 147 16:30:17 -29712.986834 223041.988808 BFGS: 148 16:30:17 -30182.638489 228644.839996 BFGS: 149 16:30:17 -30630.479004 234222.379145 BFGS: 150 16:30:18 -31077.785245 239680.927494 BFGS: 151 16:30:18 -31493.965634 245074.551205 BFGS: 152 16:30:18 -31915.593812 250294.283272 BFGS: 153 16:30:18 -32299.799956 255512.132940 BFGS: 154 16:30:18 -32689.996639 260543.750560 BFGS: 155 16:30:18 -33053.786052 265615.087839 BFGS: 156 16:30:18 -33419.903340 270576.560366 BFGS: 157 16:30:18 -33772.663186 275568.684389 BFGS: 158 16:30:18 -34128.525339 280567.222921 BFGS: 159 16:30:18 -34468.524733 285539.314167 BFGS: 160 16:30:18 -34776.401897 289970.156571 BFGS: 161 16:30:18 -35056.889806 294085.432785 BFGS: 162 16:30:18 -35316.407392 297816.048669 BFGS: 163 16:30:18 -35559.580642 301347.466504 BFGS: 164 16:30:18 -35790.681237 304592.026827 BFGS: 165 16:30:18 -36013.286160 307692.813330 BFGS: 166 16:30:18 -36229.954918 310681.439942 BFGS: 167 16:30:18 -36442.591939 313566.152724 BFGS: 168 16:30:18 -36652.699716 316393.160627 BFGS: 169 16:30:18 -36862.077966 319181.671474 BFGS: 170 16:30:18 -37070.754151 321966.174672 BFGS: 171 16:30:18 -37279.580944 324764.108614 BFGS: 172 16:30:18 -37488.801215 327585.324359 BFGS: 173 16:30:18 -37698.544574 330426.515574 BFGS: 174 16:30:18 -37909.082110 333299.404450 BFGS: 175 16:30:18 -38120.551093 336198.431477 BFGS: 176 16:30:18 -38333.269227 339140.071336 BFGS: 177 16:30:18 -38547.393068 342116.418689 BFGS: 178 16:30:18 -38763.280795 345147.580277 BFGS: 179 16:30:18 -38981.109924 348241.599220 BFGS: 180 16:30:18 -39201.156818 351377.622258 BFGS: 181 16:30:18 -39423.486180 354546.253157 BFGS: 182 16:30:18 -39648.999565 357845.950592 BFGS: 183 16:30:18 -39877.467564 361182.529396 BFGS: 184 16:30:18 -40109.767826 364655.255520 BFGS: 185 16:30:18 -40345.946203 368186.778770 BFGS: 186 16:30:18 -40586.837840 371841.360898 BFGS: 187 16:30:18 -40832.852567 375642.666352 BFGS: 188 16:30:18 -41084.356779 379568.928623 BFGS: 189 16:30:18 -41342.025077 383650.213607 BFGS: 190 16:30:18 -41606.480315 387905.928995 BFGS: 191 16:30:18 -41878.272254 392359.401546 BFGS: 192 16:30:18 -42157.984492 397019.154354 BFGS: 193 16:30:18 -42446.181405 401913.583555 BFGS: 194 16:30:18 -42743.430346 407054.786865 BFGS: 195 16:30:18 -43050.126204 412480.773677 BFGS: 196 16:30:18 -43366.522526 418192.003006 BFGS: 197 16:30:19 -43692.608344 424228.294046 BFGS: 198 16:30:19 -44028.045745 430577.912038 BFGS: 199 16:30:19 -44355.631458 436908.840198 BFGS: 200 16:30:19 -44671.429586 443169.223335 BFGS: 201 16:30:19 -44973.394323 449417.825605 BFGS: 202 16:30:19 -45267.983808 455541.348813 BFGS: 203 16:30:19 -45549.491853 461675.559714 BFGS: 204 16:30:19 -45826.815838 467623.081396 BFGS: 205 16:30:19 -46091.447668 473695.953377 BFGS: 206 16:30:19 -46353.109286 479588.618012 BFGS: 207 16:30:19 -46605.463807 485574.195108 BFGS: 208 16:30:19 -46854.532946 491443.713361 BFGS: 209 16:30:19 -47096.888958 497377.523271 BFGS: 210 16:30:19 -47335.956610 503248.903897 BFGS: 211 16:30:19 -47569.797582 509165.487142 BFGS: 212 16:30:19 -47800.588834 515029.050649 BFGS: 213 16:30:19 -48026.760511 520940.840222 BFGS: 214 16:30:19 -48249.887098 526813.388766 BFGS: 215 16:30:19 -48468.609937 532729.081426 BFGS: 216 16:30:19 -48683.910458 538584.598303 BFGS: 217 16:30:19 -48894.027111 544486.514035 BFGS: 218 16:30:19 -49097.919572 550350.586783 BFGS: 219 16:30:19 -49301.927717 556282.806194 BFGS: 220 16:30:19 -49523.323884 562509.163071 BFGS: 221 16:30:19 -49785.058573 569384.851627 BFGS: 222 16:30:19 -50119.646451 577375.584367 BFGS: 223 16:30:19 -50470.423500 584999.126332 BFGS: 224 16:30:19 -50826.252383 592088.991943 BFGS: 225 16:30:19 -51182.587411 598720.714826 BFGS: 226 16:30:19 -51536.748450 604934.123919 BFGS: 227 16:30:19 -51887.701747 610827.710771 BFGS: 228 16:30:19 -52235.096945 616428.665486 BFGS: 229 16:30:19 -52579.234234 621817.187600 BFGS: 230 16:30:19 -52920.415514 627006.395614 BFGS: 231 16:30:19 -53259.153565 632084.641907 BFGS: 232 16:30:19 -53595.636878 636964.570829 BFGS: 233 16:30:19 -53930.815682 641844.491253 BFGS: 234 16:30:19 -54264.244711 646477.493434 BFGS: 235 16:30:19 -54597.335810 651335.070425 BFGS: 236 16:30:19 -55017.489242 657310.022953 BFGS: 237 16:30:19 -55459.915229 663138.371412 BFGS: 238 16:30:19 -55927.732111 669045.283198 BFGS: 239 16:30:19 -56340.266383 674811.245354 BFGS: 240 16:30:19 -56757.474490 680467.256271 BFGS: 241 16:30:19 -57170.528070 686057.327634 BFGS: 242 16:30:19 -57582.858342 691594.432216 BFGS: 243 16:30:19 -57994.457464 697095.572293 BFGS: 244 16:30:19 -58406.156823 702588.616828 BFGS: 245 16:30:19 -58817.609015 708048.786357 BFGS: 246 16:30:19 -59230.675873 713505.697859 BFGS: 247 16:30:19 -59644.997077 718969.829581 BFGS: 248 16:30:19 -60061.165159 724447.416258 BFGS: 249 16:30:19 -60479.377323 729944.910645 BFGS: 250 16:30:19 -60899.917886 735467.433820 BFGS: 251 16:30:19 -61322.990627 741019.572318 BFGS: 252 16:30:19 -61748.782782 746605.193333 BFGS: 253 16:30:19 -62177.456118 752227.695028 BFGS: 254 16:30:19 -62609.150756 757889.952010 BFGS: 255 16:30:19 -63043.987728 763594.468038 BFGS: 256 16:30:19 -63482.076754 769343.388607 BFGS: 257 16:30:19 -63923.507893 775138.559949 BFGS: 258 16:30:19 -64368.362373 780981.581314 BFGS: 259 16:30:19 -64816.714499 786873.864408 BFGS: 260 16:30:19 -65268.627064 792816.609863 BFGS: 261 16:30:19 -65724.158974 798810.891065 BFGS: 262 16:30:19 -66183.364395 804857.672761 BFGS: 263 16:30:19 -66646.289096 810957.766102 BFGS: 264 16:30:19 -67112.980281 817111.954404 BFGS: 265 16:30:19 -67583.479769 823315.606979 BFGS: 266 16:30:19 -68058.099998 829581.378532 BFGS: 267 16:30:19 -68536.391700 835905.017436 BFGS: 268 16:30:19 -69018.715767 842283.686847 BFGS: 269 16:30:19 -69504.922179 848720.132104 BFGS: 270 16:30:19 -69995.166257 855213.574744 BFGS: 271 16:30:19 -70489.416404 861765.465798 BFGS: 272 16:30:19 -70987.756981 868375.792979 BFGS: 273 16:30:19 -71490.197107 875045.497131 BFGS: 274 16:30:20 -71996.798998 881774.887024 BFGS: 275 16:30:20 -72507.589872 888564.714172 BFGS: 276 16:30:20 -73022.620731 895415.424235 BFGS: 277 16:30:20 -73541.928390 902327.703831 BFGS: 278 16:30:20 -74065.562329 909302.095290 BFGS: 279 16:30:20 -74593.562550 916339.251396 BFGS: 280 16:30:20 -75125.978688 923439.778405 BFGS: 281 16:30:20 -75662.856766 930604.349321 BFGS: 282 16:30:20 -76204.247453 937833.632028 BFGS: 283 16:30:20 -76750.199377 945128.323644 BFGS: 284 16:30:20 -77300.764281 952489.110258 BFGS: 285 16:30:20 -77855.996273 959916.747572 BFGS: 286 16:30:20 -78415.949328 967411.966726 BFGS: 287 16:30:20 -78980.679077 974975.544706 BFGS: 288 16:30:20 -79550.243169 982608.266745 BFGS: 289 16:30:20 -80124.700654 990310.954163 BFGS: 290 16:30:20 -80704.111390 998084.428641 BFGS: 291 16:30:20 -81288.537723 1005929.552258 BFGS: 292 16:30:20 -81878.041890 1013847.197045 BFGS: 293 16:30:20 -82472.690559 1021838.267140 BFGS: 294 16:30:20 -83072.552275 1029903.696681 BFGS: 295 16:30:20 -83677.693518 1038044.427090 BFGS: 296 16:30:20 -84288.185390 1046261.404368 BFGS: 297 16:30:20 -84904.098968 1054555.660022 BFGS: 298 16:30:20 -85525.508861 1062928.171555 BFGS: 299 16:30:20 -86152.490314 1071380.007450 BFGS: 300 16:30:20 -86785.121065 1079912.205906 BFGS: 301 16:30:20 -87423.480209 1088525.885917 BFGS: 302 16:30:20 -88067.650170 1097222.132596 BFGS: 303 16:30:20 -88717.713723 1106002.122786 BFGS: 304 16:30:20 -89373.757978 1114866.991915 BFGS: 305 16:30:20 -90035.868676 1123817.968501 BFGS: 306 16:30:20 -90704.139126 1132856.251912 BFGS: 307 16:30:20 -91378.660626 1141983.142932 BFGS: 308 16:30:20 -92059.528311 1151199.863949 BFGS: 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