element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A10B7C6_mP46_11_2e4f_e3f_2e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7563', '2.475589', '0.7582769', '98.816', '0.19403012', '0.57145016', '0.74889363', '0.35902376', '0.53724075', '0.67047348', '0.38564002', '0.78516938', '0.72089151', '0.65712505', '0.55849723', '0.60524415', '0.7121093', '0.68278682', '0.55699094', '0.18293184', '0.17063823', '0.55433948', '0.32258556', '0.037752184', '0.61806095', '0.87667334', '0.61345453', '0.68937514', '0.070603946', '0.37259895', '0.61362364', '0.052896425', '0.195936', '0.68921315', '0.23294664', '0.54960464', '0.62026729', '0.01168655', '0.2050228', '0.62233232', '0.12426548'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42854984 0.25 0.19403012] [0.64097624 0.25 0.74889363] [0.2878907 0.60524415 0.55849723] [0.81706816 0.55699094 0.68278682] [0.67741444 0.55433948 0.17063823] [0.12332666 0.61806095 0.03775218] [0.32952652 0.25 0.53724075] [0.92939605 0.68937514 0.61345453] [0.94710357 0.61362364 0.37259895] [0.76705336 0.68921315 0.195936 ] [0.21483062 0.25 0.38564002] [0.34287495 0.25 0.72089151] [0.98831345 0.62026729 0.54960464] [0.87573452 0.62233232 0.2050228 ]] spacegroup = 11 cell = [[6.6397, 0, 0], [0, 21.677, 0], [1.3420062620352, 0, 8.6528497550032]] ========================================= Step Time Energy fmax BFGS: 0 13:32:25 -183.988022 25.4703 BFGS: 1 13:32:26 -201.776697 12.9600 BFGS: 2 13:32:26 -213.920269 12.6002 BFGS: 3 13:32:26 -219.727336 21.5189 BFGS: 4 13:32:26 -228.100593 12.1740 BFGS: 5 13:32:26 -232.112951 8.8259 BFGS: 6 13:32:27 -234.404964 8.3930 BFGS: 7 13:32:27 -235.654858 3.0241 BFGS: 8 13:32:27 -236.008325 2.9813 BFGS: 9 13:32:27 -236.431620 3.2575 BFGS: 10 13:32:27 -236.967261 3.9729 BFGS: 11 13:32:27 -237.501393 4.6249 BFGS: 12 13:32:27 -238.054245 5.1109 BFGS: 13 13:32:27 -238.618004 5.4993 BFGS: 14 13:32:27 -239.183889 5.8123 BFGS: 15 13:32:27 -239.752302 6.0673 BFGS: 16 13:32:27 -240.320269 6.2659 BFGS: 17 13:32:27 -240.888065 6.4122 BFGS: 18 13:32:27 -241.454595 6.4919 BFGS: 19 13:32:27 -242.020755 6.5190 BFGS: 20 13:32:27 -242.585524 6.5000 BFGS: 21 13:32:27 -243.148369 6.4369 BFGS: 22 13:32:27 -243.711158 6.3191 BFGS: 23 13:32:27 -244.275676 6.1601 BFGS: 24 13:32:27 -244.841262 6.0773 BFGS: 25 13:32:27 -245.408674 6.2785 BFGS: 26 13:32:27 -245.975968 6.5194 BFGS: 27 13:32:27 -246.545465 6.7472 BFGS: 28 13:32:27 -247.115235 6.9681 BFGS: 29 13:32:27 -247.692683 7.1620 BFGS: 30 13:32:27 -248.282471 7.3905 BFGS: 31 13:32:27 -248.859278 8.8168 BFGS: 32 13:32:27 -249.541749 9.7845 BFGS: 33 13:32:27 -250.361578 10.2827 BFGS: 34 13:32:27 -251.198958 10.7029 BFGS: 35 13:32:27 -252.048206 11.2131 BFGS: 36 13:32:27 -252.932999 11.5421 BFGS: 37 13:32:27 -253.831332 12.2775 BFGS: 38 13:32:27 -254.883896 10.3461 BFGS: 39 13:32:27 -255.884351 10.4000 BFGS: 40 13:32:27 -256.968783 11.1593 BFGS: 41 13:32:28 -258.170591 11.5165 BFGS: 42 13:32:28 -259.487005 13.8792 BFGS: 43 13:32:28 -260.833637 15.8261 BFGS: 44 13:32:28 -262.028843 19.2913 BFGS: 45 13:32:28 -263.147667 18.8663 BFGS: 46 13:32:28 -265.018745 18.3802 BFGS: 47 13:32:28 -266.814791 18.1355 BFGS: 48 13:32:28 -268.620332 17.6197 BFGS: 49 13:32:28 -270.422998 16.9163 BFGS: 50 13:32:28 -272.215713 16.0667 BFGS: 51 13:32:28 -273.993548 15.2191 BFGS: 52 13:32:28 -275.757525 16.2964 BFGS: 53 13:32:28 -277.511835 17.4079 BFGS: 54 13:32:28 -279.264815 18.5852 BFGS: 55 13:32:28 -281.026669 19.7924 BFGS: 56 13:32:28 -282.811067 21.0810 BFGS: 57 13:32:28 -284.621982 22.3623 BFGS: 58 13:32:28 -286.462667 23.7381 BFGS: 59 13:32:28 -288.321580 25.0235 BFGS: 60 13:32:28 -290.198586 26.4145 BFGS: 61 13:32:28 -292.078044 27.6011 BFGS: 62 13:32:28 -293.958126 28.9343 BFGS: 63 13:32:28 -295.819761 29.8827 BFGS: 64 13:32:28 -297.661487 30.9795 BFGS: 65 13:32:28 -299.469801 31.6260 BFGS: 66 13:32:29 -301.250856 32.2273 BFGS: 67 13:32:29 -303.002672 32.4695 BFGS: 68 13:32:29 -304.733732 32.4974 BFGS: 69 13:32:29 -306.447138 32.2274 BFGS: 70 13:32:29 -308.143763 31.6727 BFGS: 71 13:32:29 -309.828095 30.8618 BFGS: 72 13:32:29 -311.490235 31.6891 BFGS: 73 13:32:29 -313.136971 33.7430 BFGS: 74 13:32:29 -314.751225 35.5421 BFGS: 75 13:32:29 -316.339650 37.2859 BFGS: 76 13:32:29 -317.892778 38.7631 BFGS: 77 13:32:29 -319.414726 39.9801 BFGS: 78 13:32:29 -320.917581 41.0239 BFGS: 79 13:32:29 -322.398870 41.6546 BFGS: 80 13:32:29 -323.881583 42.3111 BFGS: 81 13:32:29 -325.355075 42.4708 BFGS: 82 13:32:29 -326.838032 42.6901 BFGS: 83 13:32:29 -328.324001 42.5715 BFGS: 84 13:32:29 -329.817334 42.3962 BFGS: 85 13:32:29 -331.316392 42.0192 BFGS: 86 13:32:29 -332.819384 41.5418 BFGS: 87 13:32:29 -334.327471 40.9301 BFGS: 88 13:32:29 -335.834478 40.1909 BFGS: 89 13:32:29 -337.346116 39.3597 BFGS: 90 13:32:29 -338.854094 38.4020 BFGS: 91 13:32:29 -340.364851 37.3720 BFGS: 92 13:32:29 -341.872749 39.0744 BFGS: 93 13:32:29 -343.381390 41.7519 BFGS: 94 13:32:29 -344.888274 44.3675 BFGS: 95 13:32:29 -346.394671 46.9503 BFGS: 96 13:32:29 -347.899702 49.4408 BFGS: 97 13:32:29 -349.405654 51.8929 BFGS: 98 13:32:29 -350.910592 54.2469 BFGS: 99 13:32:29 -352.417212 56.5634 BFGS: 100 13:32:29 -353.924377 58.7884 BFGS: 101 13:32:29 -355.435776 60.9840 BFGS: 102 13:32:29 -356.948464 63.1180 BFGS: 103 13:32:29 -358.464768 65.2142 BFGS: 104 13:32:29 -359.983436 67.2797 BFGS: 105 13:32:30 -361.506812 69.3118 BFGS: 106 13:32:30 -363.032355 71.3295 BFGS: 107 13:32:30 -364.561735 73.3119 BFGS: 108 13:32:30 -366.093441 75.3020 BFGS: 109 13:32:30 -367.626429 77.2376 BFGS: 110 13:32:30 -369.160223 79.2247 BFGS: 111 13:32:30 -370.694501 81.0716 BFGS: 112 13:32:30 -372.226009 83.1020 BFGS: 113 13:32:30 -373.756434 84.7514 BFGS: 114 13:32:30 -375.279703 86.8396 BFGS: 115 13:32:30 -376.801321 88.4337 BFGS: 116 13:32:30 -378.314295 90.3395 BFGS: 117 13:32:30 -379.820629 91.9220 BFGS: 118 13:32:30 -381.317934 93.6386 BFGS: 119 13:32:30 -382.806336 95.1387 BFGS: 120 13:32:30 -384.285262 96.6918 BFGS: 121 13:32:30 -385.753050 98.0301 BFGS: 122 13:32:30 -387.212540 99.4282 BFGS: 123 13:32:30 -388.658038 100.5542 BFGS: 124 13:32:30 -390.097517 101.8067 BFGS: 125 13:32:30 -391.520346 102.7288 BFGS: 126 13:32:30 -392.940515 103.7722 BFGS: 127 13:32:30 -394.346681 104.5327 BFGS: 128 13:32:30 -395.750838 105.3545 BFGS: 129 13:32:30 -397.146166 105.9505 BFGS: 130 13:32:30 -398.539377 106.5791 BFGS: 131 13:32:30 -399.927297 107.0059 BFGS: 132 13:32:30 -401.313119 107.4474 BFGS: 133 13:32:30 -402.696376 107.7318 BFGS: 134 13:32:30 -404.077576 108.0118 BFGS: 135 13:32:30 -405.456712 108.1665 BFGS: 136 13:32:30 -406.832734 108.3015 BFGS: 137 13:32:30 -408.203972 108.3184 BFGS: 138 13:32:30 -409.569434 108.3054 BFGS: 139 13:32:30 -410.927141 108.1681 BFGS: 140 13:32:30 -412.277439 107.9733 BFGS: 141 13:32:31 -413.619063 107.6341 BFGS: 142 13:32:31 -414.951680 107.2531 BFGS: 143 13:32:31 -416.279135 106.6759 BFGS: 144 13:32:31 -417.605561 106.0922 BFGS: 145 13:32:31 -418.929595 105.3260 BFGS: 146 13:32:31 -420.262828 104.5488 BFGS: 147 13:32:31 -421.592608 103.6915 BFGS: 148 13:32:31 -422.936530 102.6994 BFGS: 149 13:32:31 -424.275793 101.7526 BFGS: 150 13:32:31 -425.622653 100.5889 BFGS: 151 13:32:31 -426.959691 99.5171 BFGS: 152 13:32:31 -428.292768 98.1630 BFGS: 153 13:32:31 -429.604470 96.9710 BFGS: 154 13:32:31 -430.904089 95.4118 BFGS: 155 13:32:31 -432.177877 94.1054 BFGS: 156 13:32:31 -433.441639 92.3985 BFGS: 157 13:32:31 -434.685736 90.9701 BFGS: 158 13:32:31 -435.926099 89.2241 BFGS: 159 13:32:31 -437.156265 87.6617 BFGS: 160 13:32:31 -438.384963 85.9201 BFGS: 161 13:32:31 -439.607833 84.2690 BFGS: 162 13:32:31 -440.828729 82.5280 BFGS: 163 13:32:31 -442.044886 80.8381 BFGS: 164 13:32:31 -443.256960 79.1023 BFGS: 165 13:32:32 -444.463750 77.4149 BFGS: 166 13:32:32 -445.666219 75.7090 BFGS: 167 13:32:32 -446.863560 74.0643 BFGS: 168 13:32:32 -448.056481 72.4175 BFGS: 169 13:32:32 -449.246660 70.8351 BFGS: 170 13:32:32 -450.434611 69.2669 BFGS: 171 13:32:32 -451.622402 67.7590 BFGS: 172 13:32:32 -452.811495 66.2753 BFGS: 173 13:32:32 -454.001570 64.8366 BFGS: 174 13:32:32 -455.195924 63.4238 BFGS: 175 13:32:32 -456.396350 62.0271 BFGS: 176 13:32:32 -457.603539 60.6613 BFGS: 177 13:32:32 -458.819674 59.2884 BFGS: 178 13:32:32 -460.045012 57.9466 BFGS: 179 13:32:32 -461.281397 56.5734 BFGS: 180 13:32:32 -462.529264 55.2330 BFGS: 181 13:32:32 -463.790354 53.8525 BFGS: 182 13:32:32 -465.065524 52.4974 BFGS: 183 13:32:32 -466.355495 51.1071 BFGS: 184 13:32:32 -467.659845 49.7317 BFGS: 185 13:32:32 -468.976239 48.3531 BFGS: 186 13:32:32 -470.305017 46.9802 BFGS: 187 13:32:32 -471.643626 45.6246 BFGS: 188 13:32:32 -472.989268 44.2847 BFGS: 189 13:32:32 -474.340487 42.9717 BFGS: 190 13:32:33 -475.694659 41.6782 BFGS: 191 13:32:33 -477.055358 40.4092 BFGS: 192 13:32:33 -478.415941 39.1635 BFGS: 193 13:32:33 -479.786522 38.2039 BFGS: 194 13:32:33 -481.151302 37.9047 BFGS: 195 13:32:33 -482.529509 37.5991 BFGS: 196 13:32:33 -483.908014 37.2013 BFGS: 197 13:32:33 -485.291366 36.8189 BFGS: 198 13:32:33 -486.690110 36.2962 BFGS: 199 13:32:33 -488.083744 35.8356 BFGS: 200 13:32:33 -489.505092 35.2108 BFGS: 201 13:32:33 -490.925330 34.5989 BFGS: 202 13:32:33 -492.378015 34.6358 BFGS: 203 13:32:33 -493.845881 35.0276 BFGS: 204 13:32:33 -495.350846 35.3787 BFGS: 205 13:32:33 -496.862922 35.7186 BFGS: 206 13:32:33 -498.374959 36.0298 BFGS: 207 13:32:33 -499.883743 36.3003 BFGS: 208 13:32:33 -501.396644 36.5664 BFGS: 209 13:32:33 -502.916652 36.7778 BFGS: 210 13:32:33 -504.448748 36.9975 BFGS: 211 13:32:33 -505.994030 37.1623 BFGS: 212 13:32:33 -507.557959 37.3309 BFGS: 213 13:32:33 -509.134366 37.4829 BFGS: 214 13:32:33 -510.735897 37.5718 BFGS: 215 13:32:33 -512.347971 37.7498 BFGS: 216 13:32:34 -513.987876 37.7942 BFGS: 217 13:32:34 -515.647743 37.9364 BFGS: 218 13:32:34 -517.334062 37.9640 BFGS: 219 13:32:34 -519.045029 38.0819 BFGS: 220 13:32:34 -520.782204 38.0868 BFGS: 221 13:32:34 -522.542987 38.1715 BFGS: 222 13:32:34 -524.326085 38.1797 BFGS: 223 13:32:34 -526.129063 38.2363 BFGS: 224 13:32:34 -527.950073 38.2536 BFGS: 225 13:32:34 -529.785665 38.2996 BFGS: 226 13:32:34 -531.631956 38.3382 BFGS: 227 13:32:34 -533.487494 38.3977 BFGS: 228 13:32:34 -535.352401 38.4565 BFGS: 229 13:32:34 -537.222122 38.5367 BFGS: 230 13:32:34 -539.094805 38.6234 BFGS: 231 13:32:34 -540.974890 38.7155 BFGS: 232 13:32:34 -542.859593 38.8275 BFGS: 233 13:32:35 -544.755667 38.8946 BFGS: 234 13:32:35 -546.655051 39.0793 BFGS: 235 13:32:35 -548.570877 39.0731 BFGS: 236 13:32:35 -550.491998 39.4929 BFGS: 237 13:32:35 -552.434305 40.2867 BFGS: 238 13:32:35 -554.397428 40.9566 BFGS: 239 13:32:35 -556.382098 41.5946 BFGS: 240 13:32:35 -558.392720 42.1573 BFGS: 241 13:32:35 -560.422068 42.5685 BFGS: 242 13:32:35 -562.462939 43.0309 BFGS: 243 13:32:35 -564.509693 43.2563 BFGS: 244 13:32:35 -566.567246 43.5256 BFGS: 245 13:32:35 -568.629311 43.5886 BFGS: 246 13:32:35 -570.703135 43.6845 BFGS: 247 13:32:35 -572.780742 43.5479 BFGS: 248 13:32:35 -574.869775 43.4832 BFGS: 249 13:32:35 -576.961282 44.4784 BFGS: 250 13:32:35 -579.063644 45.6119 BFGS: 251 13:32:36 -581.159379 46.8444 BFGS: 252 13:32:36 -583.254419 47.9077 BFGS: 253 13:32:36 -585.326493 49.1352 BFGS: 254 13:32:36 -587.377718 50.0774 BFGS: 255 13:32:36 -589.383392 51.2434 BFGS: 256 13:32:36 -591.349626 52.0204 BFGS: 257 13:32:36 -593.265413 53.0104 BFGS: 258 13:32:36 -595.140075 53.6343 BFGS: 259 13:32:36 -596.978322 54.3371 BFGS: 260 13:32:36 -598.783362 54.8543 BFGS: 261 13:32:36 -600.567103 55.2631 BFGS: 262 13:32:36 -602.327112 55.6809 BFGS: 263 13:32:36 -604.078729 55.9104 BFGS: 264 13:32:36 -605.818792 56.1982 BFGS: 265 13:32:36 -607.560992 56.3639 BFGS: 266 13:32:36 -609.306621 56.5388 BFGS: 267 13:32:36 -611.048772 56.7405 BFGS: 268 13:32:36 -612.803316 56.8465 BFGS: 269 13:32:36 -614.580936 56.9364 BFGS: 270 13:32:36 -616.392025 56.9441 BFGS: 271 13:32:36 -618.247788 56.8953 BFGS: 272 13:32:36 -620.155302 56.7567 BFGS: 273 13:32:36 -622.133121 56.5365 BFGS: 274 13:32:36 -624.169020 56.2170 BFGS: 275 13:32:36 -626.180087 55.8211 BFGS: 276 13:32:36 -628.181154 55.3507 BFGS: 277 13:32:36 -630.169608 54.8517 BFGS: 278 13:32:36 -632.167124 54.2857 BFGS: 279 13:32:36 -634.167133 53.7281 BFGS: 280 13:32:36 -636.183040 53.1172 BFGS: 281 13:32:37 -638.201842 52.5118 BFGS: 282 13:32:37 -640.253145 51.7146 BFGS: 283 13:32:37 -642.369358 51.0343 BFGS: 284 13:32:37 -644.598136 49.9397 BFGS: 285 13:32:37 -646.968820 49.9298 BFGS: 286 13:32:37 -649.382705 49.5657 BFGS: 287 13:32:37 -652.155130 48.1670 BFGS: 288 13:32:37 -655.323850 47.1097 BFGS: 289 13:32:37 -658.801614 44.9994 BFGS: 290 13:32:37 -661.380297 40.6872 BFGS: 291 13:32:37 -665.983361 39.3307 BFGS: 292 13:32:37 -670.584186 38.1212 BFGS: 293 13:32:37 -675.287602 37.0722 BFGS: 294 13:32:37 -679.860689 36.1569 BFGS: 295 13:32:37 -684.200251 35.2061 BFGS: 296 13:32:37 -688.130037 34.4473 BFGS: 297 13:32:37 -691.506177 33.9069 BFGS: 298 13:32:37 -694.248703 33.6310 BFGS: 299 13:32:37 -697.150518 33.0346 BFGS: 300 13:32:37 -700.062564 32.3807 BFGS: 301 13:32:37 -703.003164 31.6443 BFGS: 302 13:32:37 -705.993034 30.7944 BFGS: 303 13:32:37 -709.056486 29.7955 BFGS: 304 13:32:37 -712.214434 28.5982 BFGS: 305 13:32:37 -715.277951 27.2441 BFGS: 306 13:32:37 -718.106134 25.8134 BFGS: 307 13:32:37 -720.564763 24.4602 BFGS: 308 13:32:37 -722.657706 23.2951 BFGS: 309 13:32:37 -724.524435 22.3092 BFGS: 310 13:32:37 -726.256399 21.4758 BFGS: 311 13:32:38 -727.904385 20.7564 BFGS: 312 13:32:38 -729.495691 20.1348 BFGS: 313 13:32:38 -731.042660 19.5880 BFGS: 314 13:32:38 -732.554581 19.1050 BFGS: 315 13:32:38 -734.036225 18.6681 BFGS: 316 13:32:38 -735.493814 18.2765 BFGS: 317 13:32:38 -736.931942 17.9199 BFGS: 318 13:32:38 -738.353518 17.5943 BFGS: 319 13:32:38 -739.762746 17.2979 BFGS: 320 13:32:38 -741.162481 17.0272 BFGS: 321 13:32:38 -742.554917 16.7797 BFGS: 322 13:32:38 -743.941580 16.5566 BFGS: 323 13:32:38 -745.325166 16.5247 BFGS: 324 13:32:38 -746.705574 16.5211 BFGS: 325 13:32:38 -748.085553 16.5085 BFGS: 326 13:32:38 -749.464189 16.5030 BFGS: 327 13:32:38 -750.842051 16.4856 BFGS: 328 13:32:38 -752.221268 16.4843 BFGS: 329 13:32:38 -753.603462 16.4600 BFGS: 330 13:32:38 -754.988343 16.4627 BFGS: 331 13:32:38 -756.377823 16.4304 BFGS: 332 13:32:38 -757.771522 16.4399 BFGS: 333 13:32:39 -759.170915 16.3968 BFGS: 334 13:32:39 -760.575812 16.4147 BFGS: 335 13:32:39 -761.988890 16.3571 BFGS: 336 13:32:39 -763.409053 16.3885 BFGS: 337 13:32:39 -764.840100 16.3099 BFGS: 338 13:32:39 -766.279116 16.3531 BFGS: 339 13:32:39 -767.730805 16.8877 BFGS: 340 13:32:39 -769.189603 17.5712 BFGS: 341 13:32:39 -770.661689 18.2559 BFGS: 342 13:32:39 -772.141228 18.9800 BFGS: 343 13:32:39 -773.633205 19.7077 BFGS: 344 13:32:39 -775.134029 20.4689 BFGS: 345 13:32:39 -776.645312 21.2368 BFGS: 346 13:32:39 -778.165219 22.0322 BFGS: 347 13:32:39 -779.695275 22.8364 BFGS: 348 13:32:39 -781.233828 23.6628 BFGS: 349 13:32:39 -782.780115 24.4968 BFGS: 350 13:32:39 -784.333097 25.3462 BFGS: 351 13:32:39 -785.889053 26.1976 BFGS: 352 13:32:39 -787.447587 27.0584 BFGS: 353 13:32:39 -789.007307 27.9132 BFGS: 354 13:32:39 -790.563639 28.7620 BFGS: 355 13:32:39 -792.114505 29.6001 BFGS: 356 13:32:39 -793.658990 30.4244 BFGS: 357 13:32:39 -795.195235 31.2253 BFGS: 358 13:32:40 -796.721237 32.0026 BFGS: 359 13:32:40 -798.238706 32.7495 BFGS: 360 13:32:40 -799.747397 33.4672 BFGS: 361 13:32:40 -801.248684 34.1495 BFGS: 362 13:32:40 -802.744446 34.7976 BFGS: 363 13:32:40 -804.234594 35.4111 BFGS: 364 13:32:40 -805.720104 35.9914 BFGS: 365 13:32:40 -807.202211 36.5378 BFGS: 366 13:32:40 -808.679665 37.0474 BFGS: 367 13:32:40 -810.154062 37.5181 BFGS: 368 13:32:40 -811.625406 37.9540 BFGS: 369 13:32:40 -813.091157 38.3514 BFGS: 370 13:32:40 -814.553163 38.7135 BFGS: 371 13:32:40 -816.010929 39.0359 BFGS: 372 13:32:40 -817.463106 39.3252 BFGS: 373 13:32:40 -818.909852 39.5782 BFGS: 374 13:32:40 -820.352505 39.7979 BFGS: 375 13:32:40 -821.790952 39.9849 BFGS: 376 13:32:40 -823.225561 40.1413 BFGS: 377 13:32:40 -824.657713 40.2683 BFGS: 378 13:32:40 -826.086014 40.3697 BFGS: 379 13:32:40 -827.511904 40.4467 BFGS: 380 13:32:40 -828.934813 40.5015 BFGS: 381 13:32:40 -830.357181 40.5320 BFGS: 382 13:32:41 -831.778871 40.5443 BFGS: 383 13:32:41 -833.200942 40.5395 BFGS: 384 13:32:41 -834.625529 40.5135 BFGS: 385 13:32:41 -836.053599 40.4710 BFGS: 386 13:32:41 -837.486193 40.4086 BFGS: 387 13:32:41 -838.924739 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-1386.214628 5.9093 BFGS: 1015 13:33:20 -1386.290489 5.5181 BFGS: 1016 13:33:20 -1386.428225 4.8322 BFGS: 1017 13:33:20 -1386.550925 4.7508 BFGS: 1018 13:33:20 -1386.664901 4.7226 BFGS: 1019 13:33:20 -1386.795611 4.7116 BFGS: 1020 13:33:20 -1386.950190 4.5906 BFGS: 1021 13:33:20 -1387.130796 4.4553 BFGS: 1022 13:33:20 -1387.335294 4.2726 BFGS: 1023 13:33:20 -1387.555017 4.1193 BFGS: 1024 13:33:20 -1387.732154 4.2123 BFGS: 1025 13:33:20 -1387.864622 4.8037 BFGS: 1026 13:33:20 -1388.044161 5.6289 BFGS: 1027 13:33:20 -1388.199544 6.0423 BFGS: 1028 13:33:20 -1388.389552 6.3702 BFGS: 1029 13:33:20 -1388.565520 6.5540 BFGS: 1030 13:33:21 -1388.759550 6.6448 BFGS: 1031 13:33:21 -1388.967320 6.5502 BFGS: 1032 13:33:21 -1389.113696 6.2105 BFGS: 1033 13:33:21 -1389.242612 5.7122 BFGS: 1034 13:33:21 -1389.368913 5.0105 BFGS: 1035 13:33:21 -1389.483889 4.6187 BFGS: 1036 13:33:21 -1389.545443 4.6388 BFGS: 1037 13:33:21 -1389.600593 4.5654 BFGS: 1038 13:33:21 -1389.635617 4.5177 BFGS: 1039 13:33:21 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-1391.845852 4.2986 BFGS: 1065 13:33:23 -1391.856848 4.2923 BFGS: 1066 13:33:23 -1391.869197 4.1655 BFGS: 1067 13:33:23 -1391.878567 3.9974 BFGS: 1068 13:33:23 -1391.897392 3.9452 BFGS: 1069 13:33:23 -1391.925039 4.0125 BFGS: 1070 13:33:23 -1391.973248 4.1153 BFGS: 1071 13:33:23 -1392.032738 4.2828 BFGS: 1072 13:33:23 -1392.098747 4.5059 BFGS: 1073 13:33:23 -1392.162033 4.7180 BFGS: 1074 13:33:23 -1392.227196 4.9745 BFGS: 1075 13:33:23 -1392.281417 5.2002 BFGS: 1076 13:33:23 -1392.316891 5.3618 BFGS: 1077 13:33:23 -1392.337006 5.4174 BFGS: 1078 13:33:23 -1392.350239 5.3998 BFGS: 1079 13:33:23 -1392.361602 5.3133 BFGS: 1080 13:33:23 -1392.372084 5.1997 BFGS: 1081 13:33:23 -1392.382065 5.0637 BFGS: 1082 13:33:23 -1392.392190 4.9595 BFGS: 1083 13:33:24 -1392.404985 4.8659 BFGS: 1084 13:33:24 -1392.423249 4.8119 BFGS: 1085 13:33:24 -1392.453217 4.7607 BFGS: 1086 13:33:24 -1392.506707 4.8092 BFGS: 1087 13:33:24 -1392.587371 4.6956 BFGS: 1088 13:33:24 -1392.690118 4.6375 BFGS: 1089 13:33:24 -1392.808466 4.8141 BFGS: 1090 13:33:24 -1392.940723 4.9677 BFGS: 1091 13:33:24 -1393.078538 5.0979 BFGS: 1092 13:33:24 -1393.220562 5.2108 BFGS: 1093 13:33:24 -1393.363657 5.3078 BFGS: 1094 13:33:24 -1393.505321 5.3958 BFGS: 1095 13:33:24 -1393.642550 5.4748 BFGS: 1096 13:33:24 -1393.770777 5.5451 BFGS: 1097 13:33:24 -1393.887118 5.6092 BFGS: 1098 13:33:24 -1393.993711 5.6647 BFGS: 1099 13:33:24 -1394.080407 5.7130 BFGS: 1100 13:33:25 -1394.142470 5.7463 BFGS: 1101 13:33:25 -1394.163940 5.7292 BFGS: 1102 13:33:25 -1394.172672 5.6782 BFGS: 1103 13:33:25 -1394.185689 5.5495 BFGS: 1104 13:33:25 -1394.190542 5.5032 BFGS: 1105 13:33:25 -1394.197311 5.4756 BFGS: 1106 13:33:25 -1394.206977 5.4848 BFGS: 1107 13:33:25 -1394.232948 5.5565 BFGS: 1108 13:33:25 -1394.293601 5.7688 BFGS: 1109 13:33:25 -1394.387548 6.0428 BFGS: 1110 13:33:25 -1394.471995 6.2226 BFGS: 1111 13:33:25 -1394.557972 6.3565 BFGS: 1112 13:33:25 -1394.646999 6.4594 BFGS: 1113 13:33:25 -1394.736237 6.5398 BFGS: 1114 13:33:25 -1394.828188 6.6030 BFGS: 1115 13:33:25 -1394.920755 6.6514 BFGS: 1116 13:33:25 -1395.012858 6.6881 BFGS: 1117 13:33:25 -1395.102434 6.7132 BFGS: 1118 13:33:26 -1395.189050 6.7827 BFGS: 1119 13:33:26 -1395.271798 6.8617 BFGS: 1120 13:33:26 -1395.349281 6.9400 BFGS: 1121 13:33:26 -1395.418789 6.9992 BFGS: 1122 13:33:26 -1395.481442 7.0644 BFGS: 1123 13:33:26 -1395.533436 7.1006 BFGS: 1124 13:33:26 -1395.575332 7.1446 BFGS: 1125 13:33:26 -1395.603728 7.1353 BFGS: 1126 13:33:26 -1395.619598 7.1613 BFGS: 1127 13:33:26 -1395.624006 7.3338 BFGS: 1128 13:33:26 -1395.632158 7.6716 BFGS: 1129 13:33:26 -1395.657278 8.2503 BFGS: 1130 13:33:26 -1395.701815 8.8509 BFGS: 1131 13:33:26 -1395.779803 9.4159 BFGS: 1132 13:33:26 -1395.933334 9.8010 BFGS: 1133 13:33:26 -1396.234082 9.9428 BFGS: 1134 13:33:26 -1396.537901 9.6382 BFGS: 1135 13:33:27 -1396.780220 9.3533 BFGS: 1136 13:33:27 -1396.999913 9.0776 BFGS: 1137 13:33:27 -1397.208850 8.8329 BFGS: 1138 13:33:27 -1397.409071 8.5888 BFGS: 1139 13:33:27 -1397.594833 8.3636 BFGS: 1140 13:33:27 -1397.767729 8.1378 BFGS: 1141 13:33:27 -1397.921861 7.9218 BFGS: 1142 13:33:27 -1398.055272 7.7033 BFGS: 1143 13:33:27 -1398.164657 7.5023 BFGS: 1144 13:33:27 -1398.247984 7.3058 BFGS: 1145 13:33:27 -1398.303971 7.1415 BFGS: 1146 13:33:27 -1398.335583 7.0043 BFGS: 1147 13:33:27 -1398.344907 7.0900 BFGS: 1148 13:33:27 -1398.355406 7.1363 BFGS: 1149 13:33:27 -1398.362583 7.2369 BFGS: 1150 13:33:27 -1398.369575 7.4476 BFGS: 1151 13:33:27 -1398.374428 7.4490 BFGS: 1152 13:33:27 -1398.380577 7.4198 BFGS: 1153 13:33:28 -1398.391420 7.2333 BFGS: 1154 13:33:28 -1398.411402 6.8711 BFGS: 1155 13:33:28 -1398.446418 6.2985 BFGS: 1156 13:33:28 -1398.509961 6.4795 BFGS: 1157 13:33:28 -1398.597636 6.8270 BFGS: 1158 13:33:28 -1398.695316 7.1006 BFGS: 1159 13:33:28 -1398.823012 7.3255 BFGS: 1160 13:33:28 -1398.970325 7.4979 BFGS: 1161 13:33:28 -1399.146640 7.6276 BFGS: 1162 13:33:28 -1399.341421 7.7076 BFGS: 1163 13:33:28 -1399.562342 7.7513 BFGS: 1164 13:33:28 -1399.804382 7.7599 BFGS: 1165 13:33:28 -1400.069760 7.7294 BFGS: 1166 13:33:28 -1400.355851 7.6651 BFGS: 1167 13:33:28 -1400.665350 7.5648 BFGS: 1168 13:33:28 -1400.994944 7.4294 BFGS: 1169 13:33:28 -1401.342066 7.2636 BFGS: 1170 13:33:29 -1401.701650 7.0630 BFGS: 1171 13:33:29 -1402.077566 6.8336 BFGS: 1172 13:33:29 -1402.472517 6.5660 BFGS: 1173 13:33:29 -1402.874886 6.2700 BFGS: 1174 13:33:29 -1403.279946 5.9488 BFGS: 1175 13:33:29 -1403.689771 5.6008 BFGS: 1176 13:33:29 -1404.091043 5.2541 BFGS: 1177 13:33:29 -1404.496690 4.8649 BFGS: 1178 13:33:29 -1404.860818 4.5087 BFGS: 1179 13:33:29 -1405.245009 4.1141 BFGS: 1180 13:33:29 -1405.559097 3.9843 BFGS: 1181 13:33:29 -1405.921096 4.2266 BFGS: 1182 13:33:29 -1406.152331 4.3566 BFGS: 1183 13:33:29 -1406.502370 4.6510 BFGS: 1184 13:33:29 -1406.659413 4.7442 BFGS: 1185 13:33:29 -1406.899732 4.9790 BFGS: 1186 13:33:29 -1407.025779 5.0783 BFGS: 1187 13:33:30 -1407.163833 5.2253 BFGS: 1188 13:33:30 -1407.261440 5.3288 BFGS: 1189 13:33:30 -1407.349581 5.4375 BFGS: 1190 13:33:30 -1407.416269 5.5286 BFGS: 1191 13:33:30 -1407.472396 5.6314 BFGS: 1192 13:33:30 -1407.515359 5.8499 BFGS: 1193 13:33:30 -1407.551696 6.0905 BFGS: 1194 13:33:30 -1407.579773 6.2848 BFGS: 1195 13:33:30 -1407.603596 6.5142 BFGS: 1196 13:33:30 -1407.622442 6.6908 BFGS: 1197 13:33:30 -1407.637302 6.9260 BFGS: 1198 13:33:30 -1407.649552 7.0655 BFGS: 1199 13:33:30 -1407.658881 7.2791 BFGS: 1200 13:33:30 -1407.667140 7.4102 BFGS: 1201 13:33:30 -1407.674164 7.5310 BFGS: 1202 13:33:30 -1407.681352 7.5531 BFGS: 1203 13:33:30 -1407.686390 7.4997 BFGS: 1204 13:33:30 -1407.689765 7.4252 BFGS: 1205 13:33:31 -1407.692153 7.3547 BFGS: 1206 13:33:31 -1407.694019 7.3069 BFGS: 1207 13:33:31 -1407.695306 7.2933 BFGS: 1208 13:33:31 -1407.696185 7.2910 BFGS: 1209 13:33:31 -1407.696709 7.3057 BFGS: 1210 13:33:31 -1407.697118 7.3038 BFGS: 1211 13:33:31 -1407.697408 7.3167 BFGS: 1212 13:33:31 -1407.697606 7.3202 BFGS: 1213 13:33:31 -1407.697730 7.3179 BFGS: 1214 13:33:31 -1407.697789 7.3240 BFGS: 1215 13:33:31 -1407.697836 7.3296 BFGS: 1216 13:33:31 -1407.697857 7.3306 BFGS: 1217 13:33:31 -1407.697888 7.3435 BFGS: 1218 13:33:31 -1407.697898 7.3405 BFGS: 1219 13:33:31 -1407.697910 7.3352 BFGS: 1220 13:33:31 -1407.697918 7.3316 BFGS: 1221 13:33:31 -1407.697922 7.3294 BFGS: 1222 13:33:32 -1407.697925 7.3295 BFGS: 1223 13:33:32 -1407.697927 7.3300 BFGS: 1224 13:33:32 -1407.697929 7.3315 BFGS: 1225 13:33:32 -1407.697930 7.3326 BFGS: 1226 13:33:32 -1407.697930 7.3331 BFGS: 1227 13:33:32 -1407.697930 7.3335 BFGS: 1228 13:33:32 -1407.697930 7.3336 BFGS: 1229 13:33:32 -1407.697930 7.3337 BFGS: 1230 13:33:32 -1407.697931 7.3337 BFGS: 1231 13:33:32 -1407.697931 7.3337 BFGS: 1232 13:33:32 -1407.697931 7.3337 BFGS: 1233 13:33:32 -1407.697931 7.3337 BFGS: 1234 13:33:32 -1407.697931 7.3337 BFGS: 1235 13:33:32 -1407.697931 7.3337 BFGS: 1236 13:33:32 -1407.697931 7.3336 BFGS: 1237 13:33:32 -1407.697931 7.3336 BFGS: 1238 13:33:32 -1407.697931 7.3337 BFGS: 1239 13:33:33 -1407.697931 7.3337 BFGS: 1240 13:33:33 -1407.697931 7.3337 BFGS: 1241 13:33:33 -1407.697931 7.3337 BFGS: 1242 13:33:33 -1407.697931 7.3337 BFGS: 1243 13:33:33 -1407.697931 7.3338 BFGS: 1244 13:33:33 -1407.697931 7.3339 BFGS: 1245 13:33:33 -1407.697931 7.3340 BFGS: 1246 13:33:33 -1407.697931 7.3342 BFGS: 1247 13:33:33 -1407.697931 7.3345 BFGS: 1248 13:33:33 -1407.697931 7.3350 BFGS: 1249 13:33:33 -1407.697932 7.3357 BFGS: 1250 13:33:33 -1407.697935 7.3368 BFGS: 1251 13:33:33 -1407.697941 7.3386 BFGS: 1252 13:33:33 -1407.697957 7.3414 BFGS: 1253 13:33:34 -1407.698001 7.3457 BFGS: 1254 13:33:34 -1407.698114 7.3526 BFGS: 1255 13:33:34 -1407.698410 7.3635 BFGS: 1256 13:33:34 -1407.699186 7.3810 BFGS: 1257 13:33:34 -1407.701217 7.4090 BFGS: 1258 13:33:34 -1407.706538 7.4543 BFGS: 1259 13:33:34 -1407.720490 7.5282 BFGS: 1260 13:33:34 -1407.757120 7.6575 BFGS: 1261 13:33:34 -1407.852225 7.8671 BFGS: 1262 13:33:34 -1408.027470 8.3409 BFGS: 1263 13:33:34 -1408.228221 8.7010 BFGS: 1264 13:33:34 -1408.477031 8.9814 BFGS: 1265 13:33:34 -1408.770094 9.2056 BFGS: 1266 13:33:34 -1409.113176 9.3805 BFGS: 1267 13:33:34 -1409.492077 9.5101 BFGS: 1268 13:33:35 -1409.910619 9.5990 BFGS: 1269 13:33:35 -1410.366498 9.6481 BFGS: 1270 13:33:35 -1410.845132 9.6621 BFGS: 1271 13:33:35 -1411.365161 9.6371 BFGS: 1272 13:33:35 -1411.866085 9.5943 BFGS: 1273 13:33:35 -1412.465601 9.4919 BFGS: 1274 13:33:35 -1412.903688 9.4368 BFGS: 1275 13:33:35 -1413.685595 9.2021 BFGS: 1276 13:33:35 -1414.129906 9.1183 BFGS: 1277 13:33:35 -1414.709030 8.9434 BFGS: 1278 13:33:35 -1415.216570 8.7967 BFGS: 1279 13:33:35 -1415.749127 8.6156 BFGS: 1280 13:33:35 -1416.257076 8.4356 BFGS: 1281 13:33:35 -1416.765597 8.2375 BFGS: 1282 13:33:35 -1417.250666 8.0382 BFGS: 1283 13:33:35 -1417.739320 7.8227 BFGS: 1284 13:33:36 -1418.205538 7.6091 BFGS: 1285 13:33:36 -1418.668794 7.3784 BFGS: 1286 13:33:36 -1419.103933 7.1531 BFGS: 1287 13:33:36 -1419.540844 6.9043 BFGS: 1288 13:33:36 -1419.943930 6.6692 BFGS: 1289 13:33:36 -1420.365979 6.3854 BFGS: 1290 13:33:36 -1420.720243 6.1553 BFGS: 1291 13:33:36 -1421.137646 5.8110 BFGS: 1292 13:33:36 -1421.442363 5.5843 BFGS: 1293 13:33:36 -1421.813728 5.2267 BFGS: 1294 13:33:36 -1422.094097 4.9641 BFGS: 1295 13:33:36 -1422.402398 4.6670 BFGS: 1296 13:33:36 -1422.654123 4.5078 BFGS: 1297 13:33:36 -1422.907567 4.4564 BFGS: 1298 13:33:36 -1423.117949 4.3709 BFGS: 1299 13:33:36 -1423.321870 4.3158 BFGS: 1300 13:33:37 -1423.481270 4.2160 BFGS: 1301 13:33:37 -1423.630009 4.1658 BFGS: 1302 13:33:37 -1423.736877 4.0586 BFGS: 1303 13:33:37 -1423.825850 4.0006 BFGS: 1304 13:33:37 -1423.879621 3.9101 BFGS: 1305 13:33:37 -1423.906154 3.8439 BFGS: 1306 13:33:37 -1423.913560 3.8360 BFGS: 1307 13:33:37 -1423.918148 3.8498 BFGS: 1308 13:33:37 -1423.923374 3.8822 BFGS: 1309 13:33:37 -1423.926943 3.9128 BFGS: 1310 13:33:37 -1423.928975 3.8992 BFGS: 1311 13:33:37 -1423.930803 3.8927 BFGS: 1312 13:33:37 -1423.933784 3.8926 BFGS: 1313 13:33:37 -1423.934765 3.9069 BFGS: 1314 13:33:38 -1423.935446 3.9456 BFGS: 1315 13:33:38 -1423.935759 3.9700 BFGS: 1316 13:33:38 -1423.935960 3.9993 BFGS: 1317 13:33:38 -1423.936034 4.0040 BFGS: 1318 13:33:38 -1423.936103 4.0094 BFGS: 1319 13:33:38 -1423.936110 4.0043 BFGS: 1320 13:33:38 -1423.936114 4.0013 BFGS: 1321 13:33:38 -1423.936115 4.0004 BFGS: 1322 13:33:38 -1423.936116 4.0000 BFGS: 1323 13:33:38 -1423.936117 4.0002 BFGS: 1324 13:33:38 -1423.936117 4.0005 BFGS: 1325 13:33:38 -1423.936117 4.0004 BFGS: 1326 13:33:38 -1423.936117 4.0003 BFGS: 1327 13:33:38 -1423.936117 4.0002 BFGS: 1328 13:33:38 -1423.936117 4.0001 BFGS: 1329 13:33:38 -1423.936117 4.0001 BFGS: 1330 13:33:39 -1423.936117 4.0001 BFGS: 1331 13:33:39 -1423.936117 4.0002 BFGS: 1332 13:33:39 -1423.936117 4.0003 BFGS: 1333 13:33:39 -1423.936117 4.0005 BFGS: 1334 13:33:39 -1423.936117 4.0009 BFGS: 1335 13:33:39 -1423.936118 4.0014 BFGS: 1336 13:33:39 -1423.936119 4.0023 BFGS: 1337 13:33:39 -1423.936123 4.0038 BFGS: 1338 13:33:39 -1423.936132 4.0061 BFGS: 1339 13:33:39 -1423.936155 4.0098 BFGS: 1340 13:33:39 -1423.936214 4.0157 BFGS: 1341 13:33:39 -1423.936369 4.0249 BFGS: 1342 13:33:39 -1423.936773 4.0394 BFGS: 1343 13:33:39 -1423.937824 4.0619 BFGS: 1344 13:33:39 -1423.940560 4.0962 BFGS: 1345 13:33:40 -1423.947681 4.1470 BFGS: 1346 13:33:40 -1423.966165 4.2174 BFGS: 1347 13:33:40 -1424.013779 4.3032 BFGS: 1348 13:33:40 -1424.107391 4.3485 BFGS: 1349 13:33:40 -1424.243072 4.3239 BFGS: 1350 13:33:40 -1424.428711 4.2263 BFGS: 1351 13:33:40 -1424.657373 4.0598 BFGS: 1352 13:33:40 -1424.931605 3.8133 BFGS: 1353 13:33:40 -1425.241145 3.4868 BFGS: 1354 13:33:40 -1425.576941 3.0687 BFGS: 1355 13:33:40 -1425.927598 2.5428 BFGS: 1356 13:33:40 -1426.270648 1.9363 BFGS: 1357 13:33:40 -1426.568283 1.2172 BFGS: 1358 13:33:40 -1426.695205 0.5219 BFGS: 1359 13:33:40 -1426.706943 0.5060 BFGS: 1360 13:33:40 -1426.716376 0.4132 BFGS: 1361 13:33:40 -1426.716904 0.4174 BFGS: 1362 13:33:41 -1426.717114 0.3765 BFGS: 1363 13:33:41 -1426.717167 0.3815 BFGS: 1364 13:33:41 -1426.717202 0.3934 BFGS: 1365 13:33:41 -1426.717206 0.3947 BFGS: 1366 13:33:41 -1426.717209 0.3951 BFGS: 1367 13:33:41 -1426.717216 0.3944 BFGS: 1368 13:33:41 -1426.717233 0.3920 BFGS: 1369 13:33:41 -1426.717276 0.3876 BFGS: 1370 13:33:41 -1426.717391 0.3918 BFGS: 1371 13:33:41 -1426.717686 0.3999 BFGS: 1372 13:33:41 -1426.718442 0.4091 BFGS: 1373 13:33:41 -1426.720315 0.4153 BFGS: 1374 13:33:41 -1426.724606 0.4301 BFGS: 1375 13:33:41 -1426.732768 0.4907 BFGS: 1376 13:33:41 -1426.743138 0.4037 BFGS: 1377 13:33:41 -1426.749643 0.1818 BFGS: 1378 13:33:42 -1426.751177 0.0425 BFGS: 1379 13:33:42 -1426.751288 0.0078 BFGS: 1380 13:33:42 -1426.751292 0.0035 BFGS: 1381 13:33:42 -1426.751292 0.0011 BFGS: 1382 13:33:42 -1426.751292 0.0004 BFGS: 1383 13:33:42 -1426.751292 0.0001 BFGS: 1384 13:33:42 -1426.751292 0.0000 BFGS: 1385 13:33:42 -1426.751292 0.0000 BFGS: 1386 13:33:42 -1426.751292 0.0000 BFGS: 1387 13:33:42 -1426.751292 0.0000 BFGS: 1388 13:33:42 -1426.751292 0.0000 BFGS: 1389 13:33:42 -1426.751292 0.0000 BFGS: 1390 13:33:42 -1426.751292 0.0000 BFGS: 1391 13:33:42 -1426.751292 0.0000 BFGS: 1392 13:33:42 -1426.751292 0.0000 Minimization converged after 1392 steps. Maximum force component: 1.4834268248237888e-08 eV/Angstrom Maximum stress component: 4.4126492396636953e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.98086976 0.25 0.27840503] [0.01913024 0.75 0.72159497] [0.30895846 0.25 0.73434237] [0.69104154 0.75 0.26565763] [0.07366553 0.59785263 0.18453895] [0.92633447 0.09785263 0.81546105] [0.92633447 0.40214737 0.81546105] [0.07366553 0.90214737 0.18453895] [0.89874847 0.45497111 0.40025402] [0.10125153 0.95497111 0.59974598] [0.10125153 0.54502889 0.59974598] [0.89874847 0.04502889 0.40025402] [0.45736363 0.5667898 0.29581726] [0.54263637 0.0667898 0.70418274] [0.54263637 0.4332102 0.70418274] [0.45736363 0.9332102 0.29581726] [0.15243089 0.56233165 0.87517692] [0.84756911 0.06233165 0.12482308] [0.84756911 0.43766835 0.12482308] [0.15243089 0.93766835 0.87517692] [0.23931916 0.25 0.0119754 ] [0.76068084 0.75 0.9880246 ] [0.34808266 0.68353201 0.48996479] [0.65191734 0.18353201 0.51003521] [0.65191734 0.31646799 0.51003521] [0.34808266 0.81646799 0.48996479] [0.4585429 0.68542345 0.12946978] [0.5414571 0.18542345 0.87053022] [0.5414571 0.31457655 0.87053022] [0.4585429 0.81457655 0.12946978] [0.80049732 0.63690629 0.07498874] [0.19950268 0.13690629 0.92501126] [0.19950268 0.36309371 0.92501126] [0.80049732 0.86309371 0.07498874] [0.90373403 0.25 0.62745749] [0.09626597 0.75 0.37254251] [0.76240449 0.25 0.03859942] [0.23759551 0.75 0.96140058] [0.63189548 0.58697812 0.90048022] [0.36810452 0.08697812 0.09951978] [0.36810452 0.41302188 0.09951978] [0.63189548 0.91302188 0.90048022] [0.62847742 0.63703938 0.59965756] [0.37152258 0.13703938 0.40034244] [0.37152258 0.36296062 0.40034244] [0.62847742 0.86296062 0.59965756]] cellpar = Cell([[3.4864410251660036, -6.115006750822142e-18, 1.7773305942639266], [2.3335369258053835e-17, 9.733937383551305, -2.9790528059317602e-16], [0.03578420422817731, -1.1112672407419557e-16, 6.8401936089029185]]) forces = [[ 1.96245803e-09 3.10974761e-26 -1.12111295e-09] [-1.96245803e-09 -3.10974761e-26 1.12111295e-09] [ 8.34280671e-09 1.29863533e-26 2.54146613e-09] [-8.34280671e-09 -1.29863533e-26 -2.54146613e-09] [-1.89099965e-10 -5.88371302e-10 -5.24217210e-11] [ 1.89099965e-10 -5.88371302e-10 5.24217210e-11] [ 1.89099965e-10 5.88371302e-10 5.24217210e-11] [-1.89099965e-10 5.88371302e-10 -5.24217210e-11] [ 2.43418161e-09 6.40830316e-10 -7.13000484e-09] [-2.43418161e-09 6.40830316e-10 7.13000484e-09] [-2.43418161e-09 -6.40830316e-10 7.13000484e-09] [ 2.43418161e-09 -6.40830316e-10 -7.13000484e-09] [-1.46658262e-09 2.30053245e-09 -9.63733115e-09] [ 1.46658262e-09 2.30053245e-09 9.63733115e-09] [ 1.46658262e-09 -2.30053245e-09 9.63733115e-09] [-1.46658262e-09 -2.30053245e-09 -9.63733115e-09] [ 5.48831109e-09 -3.45409099e-12 -5.14288898e-09] [-5.48831109e-09 -3.45409099e-12 5.14288898e-09] [-5.48831109e-09 3.45409099e-12 5.14288898e-09] [ 5.48831109e-09 3.45409099e-12 -5.14288898e-09] [-3.57584824e-09 8.63923498e-26 -6.75929541e-09] [ 3.57584824e-09 -8.61466307e-26 6.75929541e-09] [-1.91008664e-09 4.88730768e-09 4.01499757e-10] [ 1.91008664e-09 4.88730768e-09 -4.01499757e-10] [ 1.91008664e-09 -4.88730768e-09 -4.01499757e-10] [-1.91008664e-09 -4.88730768e-09 4.01499757e-10] [ 6.71706482e-10 8.37825440e-09 1.61634370e-09] [-6.71706482e-10 8.37825440e-09 -1.61634370e-09] [-6.71706482e-10 -8.37825440e-09 -1.61634370e-09] [ 6.71706482e-10 -8.37825440e-09 1.61634370e-09] [-2.88584430e-09 3.67694035e-09 -1.32652581e-09] [ 2.88584430e-09 3.67694035e-09 1.32652581e-09] [ 2.88584430e-09 -3.67694035e-09 1.32652581e-09] [-2.88584430e-09 -3.67694035e-09 -1.32652581e-09] [-1.48342682e-08 -2.23916294e-27 -5.81903815e-09] [ 1.48342682e-08 2.23916294e-27 5.81903815e-09] [-3.57848870e-09 6.55109431e-26 -5.46265229e-09] [ 3.57848870e-09 -6.54495133e-26 5.46265229e-09] [-3.39478904e-09 2.84560942e-09 -1.89413191e-09] [ 3.39478904e-09 2.84560942e-09 1.89413191e-09] [ 3.39478904e-09 -2.84560942e-09 1.89413191e-09] [-3.39478904e-09 -2.84560942e-09 -1.89413191e-09] [-4.28200967e-10 9.62747406e-09 3.39093204e-09] [ 4.28200967e-10 9.62747406e-09 -3.39093204e-09] [ 4.28200967e-10 -9.62747406e-09 -3.39093204e-09] [-4.28200967e-10 -9.62747406e-09 3.39093204e-09]] stress = [ 1.67206555e-10 -1.72152060e-11 4.41264924e-10 -1.14778633e-27 2.49750425e-10 -1.03419619e-27] energy per atom = -31.01633244212753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0