element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', '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: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 11:50:59 -164.407756 61.6209 BFGS: 1 11:51:00 -260.600245 119.7491 BFGS: 2 11:51:00 -339.814598 174.8892 BFGS: 3 11:51:00 -403.564604 229.2635 BFGS: 4 11:51:00 -444.375009 273.0999 BFGS: 5 11:51:00 -507.325105 341.1555 BFGS: 6 11:51:00 -668.277588 415.9862 BFGS: 7 11:51:00 -731.019892 442.4108 BFGS: 8 11:51:00 -854.017801 549.4212 BFGS: 9 11:51:00 -922.927635 611.2165 BFGS: 10 11:51:00 -1047.900454 689.2033 BFGS: 11 11:51:00 -1174.981377 838.9515 BFGS: 12 11:51:00 -1298.808093 1016.7832 BFGS: 13 11:51:00 -1431.028290 1151.5257 BFGS: 14 11:51:00 -1629.273532 1356.0471 BFGS: 15 11:51:00 -1808.399133 1551.3104 BFGS: 16 11:51:00 -1949.278466 1710.2864 BFGS: 17 11:51:01 -2014.570816 1787.6399 BFGS: 18 11:51:01 -2055.421680 1835.2122 BFGS: 19 11:51:01 -2086.443573 1873.1175 BFGS: 20 11:51:01 -2111.441551 1904.1081 BFGS: 21 11:51:01 -2135.216599 1932.2883 BFGS: 22 11:51:01 -2157.956931 1957.5328 BFGS: 23 11:51:01 -2184.290206 1986.2391 BFGS: 24 11:51:01 -2209.171871 2009.5395 BFGS: 25 11:51:01 -2245.939967 2052.5110 BFGS: 26 11:51:01 -2284.967734 2097.9857 BFGS: 27 11:51:01 -2323.910395 2143.7864 BFGS: 28 11:51:01 -2364.118723 2192.0304 BFGS: 29 11:51:01 -2408.134735 2246.5409 BFGS: 30 11:51:01 -2459.080363 2312.1793 BFGS: 31 11:51:01 -2511.310697 2381.6736 BFGS: 32 11:51:01 -2556.929196 2442.9499 BFGS: 33 11:51:01 -2600.627436 2501.4322 BFGS: 34 11:51:01 -2642.885420 2557.7508 BFGS: 35 11:51:01 -2685.612368 2614.4400 BFGS: 36 11:51:01 -2728.449826 2671.1368 BFGS: 37 11:51:01 -2771.681971 2728.1878 BFGS: 38 11:51:01 -2815.448515 2785.7854 BFGS: 39 11:51:01 -2859.912401 2844.1608 BFGS: 40 11:51:01 -2905.226247 2903.5157 BFGS: 41 11:51:01 -2951.525346 2964.0339 BFGS: 42 11:51:01 -2998.928006 3025.8859 BFGS: 43 11:51:01 -3047.548236 3089.2327 BFGS: 44 11:51:01 -3097.496614 3154.2262 BFGS: 45 11:51:01 -3148.864190 3221.0006 BFGS: 46 11:51:01 -3201.755404 3289.6949 BFGS: 47 11:51:01 -3256.240030 3360.4366 BFGS: 48 11:51:01 -3312.418016 3433.3605 BFGS: 49 11:51:01 -3370.367141 3508.5823 BFGS: 50 11:51:01 -3430.178729 3586.2356 BFGS: 51 11:51:01 -3491.928741 3666.4414 BFGS: 52 11:51:02 -3555.708682 3749.3351 BFGS: 53 11:51:02 -3621.602639 3835.0437 BFGS: 54 11:51:02 -3689.709964 3923.7088 BFGS: 55 11:51:02 -3760.108935 4015.4653 BFGS: 56 11:51:02 -3832.920646 4110.4816 BFGS: 57 11:51:02 -3908.238113 4208.9046 BFGS: 58 11:51:02 -3986.190057 4310.9190 BFGS: 59 11:51:02 -4066.883330 4416.6935 BFGS: 60 11:51:02 -4150.471101 4526.4466 BFGS: 61 11:51:02 -4237.084444 4640.3820 BFGS: 62 11:51:02 -4326.911806 4758.7626 BFGS: 63 11:51:02 -4420.109355 4881.8234 BFGS: 64 11:51:02 -4516.896246 5009.8778 BFGS: 65 11:51:02 -4616.894645 5142.4558 BFGS: 66 11:51:02 -4720.144691 5279.6344 BFGS: 67 11:51:02 -4826.824847 5421.6759 BFGS: 68 11:51:02 -4937.054468 5568.7534 BFGS: 69 11:51:02 -5051.044686 5721.1872 BFGS: 70 11:51:02 -5168.901149 5879.1265 BFGS: 71 11:51:02 -5290.923646 6043.0178 BFGS: 72 11:51:02 -5417.181551 6212.9596 BFGS: 73 11:51:02 -5548.086841 6389.5596 BFGS: 74 11:51:02 -5683.671467 6572.8474 BFGS: 75 11:51:02 -5824.509595 6763.6953 BFGS: 76 11:51:02 -5970.467501 6961.8512 BFGS: 77 11:51:02 -6122.547902 7168.8534 BFGS: 78 11:51:02 -6280.108685 7383.6368 BFGS: 79 11:51:02 -6445.146299 7609.2986 BFGS: 80 11:51:02 -6606.629791 7829.4573 BFGS: 81 11:51:02 -6776.133160 8061.5200 BFGS: 82 11:51:02 -6976.642761 8340.1489 BFGS: 83 11:51:02 -7132.326293 8551.5390 BFGS: 84 11:51:02 -7351.498515 8860.1729 BFGS: 85 11:51:03 -7507.942080 9070.5435 BFGS: 86 11:51:03 -7752.079801 9422.1830 BFGS: 87 11:51:03 -7912.432300 9634.2436 BFGS: 88 11:51:03 -8108.713727 9918.0342 BFGS: 89 11:51:03 -8369.693465 10269.7618 BFGS: 90 11:51:03 -8781.288401 10789.7194 BFGS: 91 11:51:03 -9038.821798 11145.2015 BFGS: 92 11:51:03 -9335.525365 11577.3186 BFGS: 93 11:51:03 -9583.003843 11928.7940 BFGS: 94 11:51:03 -10215.651770 12856.0785 BFGS: 95 11:51:03 -10490.287817 13247.2212 BFGS: 96 11:51:03 -10612.731861 13417.6661 BFGS: 97 11:51:03 -10920.239763 13873.5485 BFGS: 98 11:51:03 -11647.804219 14927.3524 BFGS: 99 11:51:03 -12445.495768 16105.5929 BFGS: 100 11:51:03 -13333.049644 17417.2588 BFGS: 101 11:51:03 -14299.472024 18857.7884 BFGS: 102 11:51:03 -15400.263230 20506.3814 BFGS: 103 11:51:03 -16624.806250 22350.7017 BFGS: 104 11:51:03 -18047.111343 24503.5467 BFGS: 105 11:51:03 -19256.164499 26340.2960 BFGS: 106 11:51:03 -20235.525357 27832.9328 BFGS: 107 11:51:03 -21078.551852 29118.2511 BFGS: 108 11:51:03 -21826.689019 30258.1346 BFGS: 109 11:51:03 -22518.422534 31311.5503 BFGS: 110 11:51:03 -23167.327865 32299.1200 BFGS: 111 11:51:03 -23787.933955 33243.3894 BFGS: 112 11:51:03 -24385.332657 34152.1596 BFGS: 113 11:51:03 -24966.431285 35036.5543 BFGS: 114 11:51:03 -25535.869396 35904.5660 BFGS: 115 11:51:03 -26122.028469 36805.4100 BFGS: 116 11:51:03 -27309.733887 38778.5932 BFGS: 117 11:51:03 -27695.887319 39352.1543 BFGS: 118 11:51:03 -28287.461307 40256.0634 BFGS: 119 11:51:03 -28952.610168 41282.0036 BFGS: 120 11:51:03 -29694.085792 42427.4814 BFGS: 121 11:51:03 -30423.625649 43554.0224 BFGS: 122 11:51:03 -31160.735097 44693.7763 BFGS: 123 11:51:03 -31909.898130 45853.2638 BFGS: 124 11:51:03 -32680.693474 47048.7510 BFGS: 125 11:51:03 -33463.140157 48263.3515 BFGS: 126 11:51:03 -34266.138444 49512.2623 BFGS: 127 11:51:03 -35087.284978 50790.9243 BFGS: 128 11:51:03 -35931.427214 52107.9870 BFGS: 129 11:51:03 -36797.225431 53460.8879 BFGS: 130 11:51:03 -37700.282016 54875.5163 BFGS: 131 11:51:03 -38593.907806 56278.5776 BFGS: 132 11:51:03 -39579.683989 57833.3330 BFGS: 133 11:51:04 -40540.534544 59361.6978 BFGS: 134 11:51:04 -42669.302330 62939.3990 BFGS: 135 11:51:04 -43093.224633 63562.7588 BFGS: 136 11:51:04 -43698.672464 64504.9351 BFGS: 137 11:51:04 -44968.325719 66535.4850 BFGS: 138 11:51:04 -46010.181155 68200.0648 BFGS: 139 11:51:04 -47798.268137 71110.9337 BFGS: 140 11:51:04 -49121.893209 73248.9691 BFGS: 141 11:51:04 -50827.415888 76035.7576 BFGS: 142 11:51:04 -52549.600681 78883.0318 BFGS: 143 11:51:04 -54754.568123 82624.3910 BFGS: 144 11:51:04 -57362.691564 87178.9828 BFGS: 145 11:51:04 -59431.737384 90770.4751 BFGS: 146 11:51:04 -62686.978327 96424.8655 BFGS: 147 11:51:04 -70322.806690 110238.4229 BFGS: 148 11:51:04 -79335.856591 126510.5666 BFGS: 149 11:51:04 -85696.352350 138458.8631 BFGS: 150 11:51:04 -93442.791977 152726.4410 BFGS: 151 11:51:04 -95782.501137 157312.6780 BFGS: 152 11:51:04 -100529.439403 165908.4562 BFGS: 153 11:51:04 -103251.336458 171171.5756 BFGS: 154 11:51:04 -107459.448037 178910.3294 BFGS: 155 11:51:04 -111080.804497 185753.1942 BFGS: 156 11:51:04 -114537.928837 192172.2437 BFGS: 157 11:51:04 -117700.496451 198079.1689 BFGS: 158 11:51:04 -120581.115751 203425.5529 BFGS: 159 11:51:04 -123242.472501 208356.7213 BFGS: 160 11:51:04 -125716.753805 212921.5337 BFGS: 161 11:51:04 -128031.129026 217173.2205 BFGS: 162 11:51:04 -130207.125298 221149.8248 BFGS: 163 11:51:04 -132260.972087 224880.4107 BFGS: 164 11:51:04 -134206.657560 228389.4240 BFGS: 165 11:51:04 -136055.414431 231696.0031 BFGS: 166 11:51:04 -137769.618570 234732.7078 BFGS: 167 11:51:04 -139334.264487 237474.6207 BFGS: 168 11:51:04 -140763.908076 239950.3208 BFGS: 169 11:51:04 -142075.134536 242192.4907 BFGS: 170 11:51:04 -143286.469271 244237.5467 BFGS: 171 11:51:04 -144417.681465 246124.0794 BFGS: 172 11:51:04 -145488.431387 247890.1000 BFGS: 173 11:51:04 -146516.354960 249569.3585 BFGS: 174 11:51:04 -147515.154038 251187.8052 BFGS: 175 11:51:04 -148493.897910 252762.4091 BFGS: 176 11:51:04 -149457.937764 254303.0209 BFGS: 177 11:51:04 -150410.281758 255815.0913 BFGS: 178 11:51:04 -151352.565715 257301.5863 BFGS: 179 11:51:04 -152285.678414 258764.1245 BFGS: 180 11:51:04 -153210.101037 260203.6080 BFGS: 181 11:51:04 -154126.094312 261620.5338 BFGS: 182 11:51:04 -155033.805604 263015.2005 BFGS: 183 11:51:04 -155933.806977 264388.5104 BFGS: 184 11:51:04 -156826.586762 265741.1684 BFGS: 185 11:51:04 -157709.637508 267069.8534 BFGS: 186 11:51:04 -158584.441373 268377.0574 BFGS: 187 11:51:04 -159454.053357 269666.0810 BFGS: 188 11:51:04 -160314.716341 270932.8881 BFGS: 189 11:51:04 -161167.578728 272179.7696 BFGS: 190 11:51:04 -162015.957400 273409.8082 BFGS: 191 11:51:04 -162857.709015 274621.6576 BFGS: 192 11:51:04 -163693.546209 275816.9254 BFGS: 193 11:51:04 -164525.363511 276997.9855 BFGS: 194 11:51:04 -165352.898072 278164.8017 BFGS: 195 11:51:05 -166176.830007 279318.7796 BFGS: 196 11:51:05 -166998.498475 280461.7988 BFGS: 197 11:51:05 -167818.404198 281595.1835 BFGS: 198 11:51:05 -168637.544174 282720.3961 BFGS: 199 11:51:05 -169457.701466 283835.6920 BFGS: 200 11:51:05 -170342.663093 285048.2663 BFGS: 201 11:51:05 -171196.187277 286195.5260 BFGS: 202 11:51:05 -172014.056195 287292.1420 BFGS: 203 11:51:05 -172849.644050 288394.9326 BFGS: 204 11:51:05 -173676.078383 289470.3015 BFGS: 205 11:51:05 -174477.538610 290517.4072 BFGS: 206 11:51:05 -175300.597905 291565.3868 BFGS: 207 11:51:05 -176104.457279 292589.9252 BFGS: 208 11:51:05 -176906.629203 293605.3638 BFGS: 209 11:51:05 -177712.767477 294616.6074 BFGS: 210 11:51:05 -178524.013194 295628.9746 BFGS: 211 11:51:05 -179352.319489 296655.4380 BFGS: 212 11:51:05 -180193.226707 297699.0609 BFGS: 213 11:51:05 -181040.054393 298762.8653 BFGS: 214 11:51:05 -181950.865545 299899.3704 BFGS: 215 11:51:05 -182915.959600 301153.2522 BFGS: 216 11:51:05 -183932.732451 302495.7316 BFGS: 217 11:51:05 -184836.639069 303685.4486 BFGS: 218 11:51:05 -185594.186570 304698.8202 BFGS: 219 11:51:05 -186424.831255 306111.1524 BFGS: 220 11:51:05 -187348.413128 307148.6569 BFGS: 221 11:51:05 -188204.406758 308081.2059 BFGS: 222 11:51:05 -189091.300669 309053.7847 BFGS: 223 11:51:05 -190053.048165 310114.8643 BFGS: 224 11:51:05 -191032.103919 311174.1480 BFGS: 225 11:51:05 -191990.559083 312180.8921 BFGS: 226 11:51:05 -192930.928385 313151.9385 BFGS: 227 11:51:05 -193872.547814 314117.4584 BFGS: 228 11:51:05 -194821.049896 315081.3790 BFGS: 229 11:51:05 -195768.807652 316036.2204 BFGS: 230 11:51:05 -196712.340710 316978.4724 BFGS: 231 11:51:05 -197651.422409 317908.2520 BFGS: 232 11:51:05 -198586.488441 318826.5297 BFGS: 233 11:51:05 -199517.453491 319733.1265 BFGS: 234 11:51:05 -200444.524701 320628.2425 BFGS: 235 11:51:05 -201367.668543 321511.5654 BFGS: 236 11:51:05 -202286.472446 322382.1096 BFGS: 237 11:51:05 -203200.232541 323238.4462 BFGS: 238 11:51:05 -204108.078603 324078.9328 BFGS: 239 11:51:05 -205009.104554 324901.9760 BFGS: 240 11:51:05 -205902.528746 325706.2267 BFGS: 241 11:51:05 -206787.702814 326490.6722 BFGS: 242 11:51:05 -207664.190003 327254.6522 BFGS: 243 11:51:05 -208531.712094 327997.8193 BFGS: 244 11:51:05 -209390.132581 328720.1067 BFGS: 245 11:51:05 -210239.453267 329421.6843 BFGS: 246 11:51:05 -211079.771493 330102.9262 BFGS: 247 11:51:05 -211911.312792 330764.3781 BFGS: 248 11:51:05 -212734.689056 331407.1486 BFGS: 249 11:51:05 -213549.528447 332031.0559 BFGS: 250 11:51:05 -214356.774812 332637.5807 BFGS: 251 11:51:05 -215156.833383 333227.5947 BFGS: 252 11:51:05 -215950.195860 333802.0436 BFGS: 253 11:51:05 -216737.375413 334361.8946 BFGS: 254 11:51:05 -217518.896935 334908.1164 BFGS: 255 11:51:05 -218295.653416 335442.1471 BFGS: 256 11:51:05 -219067.671490 335964.3336 BFGS: 257 11:51:05 -219835.177182 336475.1908 BFGS: 258 11:51:05 -220599.281194 336976.3217 BFGS: 259 11:51:05 -221360.450454 337468.5966 BFGS: 260 11:51:05 -222119.200817 337952.9162 BFGS: 261 11:51:05 -222876.081546 338430.1918 BFGS: 262 11:51:05 -223631.638578 338901.3366 BFGS: 263 11:51:05 -224386.438955 339367.2679 BFGS: 264 11:51:05 -225141.030440 339828.8932 BFGS: 265 11:51:06 -225895.948126 340287.1038 BFGS: 266 11:51:06 -226651.692338 340742.7604 BFGS: 267 11:51:06 -227408.717159 341196.6690 BFGS: 268 11:51:06 -228167.400681 341649.5585 BFGS: 269 11:51:06 -228928.013735 342102.0585 BFGS: 270 11:51:06 -229690.720952 342554.6857 BFGS: 271 11:51:06 -230455.567977 343007.8365 BFGS: 272 11:51:06 -231222.508795 343461.7981 BFGS: 273 11:51:06 -231991.393201 343916.7716 BFGS: 274 11:51:06 -232759.209489 344371.2372 BFGS: 275 11:51:06 -233492.945963 344806.1048 BFGS: 276 11:51:06 -234198.022604 345226.3867 BFGS: 277 11:51:06 -234873.499999 345629.7253 BFGS: 278 11:51:06 -235522.216744 346018.0005 BFGS: 279 11:51:06 -236144.991080 346391.5225 BFGS: 280 11:51:06 -236740.578378 346749.1002 BFGS: 281 11:51:06 -237304.690033 347087.2785 BFGS: 282 11:51:06 -237826.804914 347398.0714 BFGS: 283 11:51:06 -238686.907177 347949.5045 BFGS: 284 11:51:06 -239479.114652 348505.3340 BFGS: 285 11:51:06 -240363.917892 349088.9713 BFGS: 286 11:51:06 -241307.629239 349751.1227 BFGS: 287 11:51:06 -242262.669448 350460.0467 BFGS: 288 11:51:06 -243252.882659 351211.8272 BFGS: 289 11:51:06 -244285.466700 352007.2511 BFGS: 290 11:51:06 -245362.346791 352845.4388 BFGS: 291 11:51:06 -246441.643485 353692.9491 BFGS: 292 11:51:06 -247521.582122 354547.8619 BFGS: 293 11:51:06 -248603.351352 355410.9967 BFGS: 294 11:51:06 -249688.325395 356283.5531 BFGS: 295 11:51:06 -250777.996475 357166.9887 BFGS: 296 11:51:06 -251873.923903 358062.9452 BFGS: 297 11:51:06 -252977.810501 358973.4258 BFGS: 298 11:51:06 -254091.057186 359899.8344 BFGS: 299 11:51:06 -255215.710463 360844.8357 BFGS: 300 11:51:06 -256353.624698 361810.6964 BFGS: 301 11:51:06 -257506.910008 362800.1207 BFGS: 302 11:51:06 -258677.817370 363816.0662 BFGS: 303 11:51:06 -259868.820198 364861.8382 BFGS: 304 11:51:06 -261082.606083 365941.1164 BFGS: 305 11:51:06 -262322.106940 367057.9655 BFGS: 306 11:51:06 -263590.438359 368216.8249 BFGS: 307 11:51:06 -264890.888636 369422.4579 BFGS: 308 11:51:06 -266226.787142 370679.8197 BFGS: 309 11:51:06 -267598.486254 371991.1083 BFGS: 310 11:51:06 -268933.856162 373287.9674 BFGS: 311 11:51:06 -270236.990578 374573.5036 BFGS: 312 11:51:06 -271513.309992 375851.6621 BFGS: 313 11:51:06 -272770.293061 377127.6915 BFGS: 314 11:51:06 -274018.593725 378408.6929 BFGS: 315 11:51:06 -275273.469264 379704.1801 BFGS: 316 11:51:06 -276555.829279 381026.5154 BFGS: 317 11:51:06 -277891.250491 382392.5902 BFGS: 318 11:51:06 -279307.559171 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