element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A3B3C5D_mP48_14_3e_3e_5e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9731', '0.50152425', '0.94185299', '140.1807', '0.071440556', '0.59608681', '0.40337904', '0.48712836', '0.11631266', '0.66164591', '0.66137594', '0.027257763', '0.8771172', '0.74872401', '0.48794531', '0.91451925', '0.89910936', '0.19170512', '0.83117286', '0.47902553', '0.74379232', '0.53960815', '0.99097431', '0.22771877', '0.10722628', '0.26972553', '0.48798324', '0.30589339', '0.31241371', '0.066394673', '0.42412872', '0.16268549', '0.37001246', '0.44318058', '0.57308729', '0.15187275', '0.79622751', '0.19167357', '0.29391325', '0.32754802'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.92855944 0.59608681 0.66806152] [0.51287164 0.11631266 0.82548245] [0.33862406 0.02725776 0.78425874] [0.25127599 0.48794531 0.83420476] [0.10089064 0.19170512 0.0679365 ] [0.52097447 0.74379232 0.93941738] [0.00902569 0.22771877 0.88374803] [0.73027447 0.48798324 0.96383214] [0.68758629 0.06639467 0.88828499] [0.83731451 0.37001246 0.71950491] [0.42691271 0.15187275 0.77685978] [0.80832643 0.29391325 0.86412555]] spacegroup = 14 cell = [[7.9445, 0, 0], [0, 6.0048, 0], [2.9535281265638, 0, 10.883250673195]] ========================================= Step Time Energy fmax BFGS: 0 16:12:06 -360.622802 32.5469 BFGS: 1 16:12:06 -375.478246 13.6916 BFGS: 2 16:12:06 -380.550393 19.9044 BFGS: 3 16:12:07 -386.311151 14.0803 BFGS: 4 16:12:07 -391.007026 7.5964 BFGS: 5 16:12:07 -394.220734 6.4228 BFGS: 6 16:12:07 -396.716672 6.6807 BFGS: 7 16:12:07 -398.808177 6.8283 BFGS: 8 16:12:07 -400.794321 6.8307 BFGS: 9 16:12:07 -402.723838 6.9488 BFGS: 10 16:12:07 -404.690529 7.0437 BFGS: 11 16:12:07 -406.556901 7.0923 BFGS: 12 16:12:07 -408.168631 7.1733 BFGS: 13 16:12:07 -409.685643 7.2350 BFGS: 14 16:12:07 -411.133133 7.2921 BFGS: 15 16:12:07 -412.584166 7.3431 BFGS: 16 16:12:07 -414.296777 7.4154 BFGS: 17 16:12:07 -416.921479 7.5463 BFGS: 18 16:12:07 -420.412059 8.6952 BFGS: 19 16:12:08 -425.137508 10.5133 BFGS: 20 16:12:08 -430.788075 12.1367 BFGS: 21 16:12:08 -436.782157 12.3198 BFGS: 22 16:12:08 -441.683094 12.7057 BFGS: 23 16:12:08 -443.919356 12.1797 BFGS: 24 16:12:08 -446.201918 11.3600 BFGS: 25 16:12:08 -448.498952 9.3493 BFGS: 26 16:12:08 -450.625075 7.7976 BFGS: 27 16:12:09 -452.355629 7.5079 BFGS: 28 16:12:09 -453.903691 7.3213 BFGS: 29 16:12:09 -455.433920 7.1732 BFGS: 30 16:12:09 -456.943921 7.0377 BFGS: 31 16:12:09 -458.497643 6.9311 BFGS: 32 16:12:10 -460.022513 6.8151 BFGS: 33 16:12:10 -461.576545 6.7225 BFGS: 34 16:12:10 -463.089882 6.6077 BFGS: 35 16:12:10 -464.606194 6.5018 BFGS: 36 16:12:10 -466.089385 6.4680 BFGS: 37 16:12:10 -467.566037 6.4927 BFGS: 38 16:12:10 -469.022618 6.5333 BFGS: 39 16:12:11 -470.475036 6.5993 BFGS: 40 16:12:11 -471.918434 6.6797 BFGS: 41 16:12:11 -473.358381 6.7861 BFGS: 42 16:12:12 -474.793989 6.9053 BFGS: 43 16:12:13 -476.218803 7.0487 BFGS: 44 16:12:13 -477.631958 7.1941 BFGS: 45 16:12:13 -479.022490 7.3577 BFGS: 46 16:12:14 -480.401116 7.5140 BFGS: 47 16:12:14 -481.750961 7.6911 BFGS: 48 16:12:14 -483.099523 7.8547 BFGS: 49 16:12:15 -484.424320 8.0469 BFGS: 50 16:12:15 -485.760912 8.4180 BFGS: 51 16:12:16 -487.088486 9.2776 BFGS: 52 16:12:16 -488.428516 10.0528 BFGS: 53 16:12:16 -489.770622 10.9263 BFGS: 54 16:12:16 -491.119563 11.7824 BFGS: 55 16:12:17 -492.470427 12.6878 BFGS: 56 16:12:17 -493.821154 13.5561 BFGS: 57 16:12:17 -495.167515 14.4651 BFGS: 58 16:12:17 -496.499171 15.2390 BFGS: 59 16:12:18 -497.816002 16.1379 BFGS: 60 16:12:18 -499.090535 16.6606 BFGS: 61 16:12:18 -500.341619 17.4455 BFGS: 62 16:12:18 -501.530419 17.8362 BFGS: 63 16:12:19 -502.680022 18.2539 BFGS: 64 16:12:19 -503.781244 18.5792 BFGS: 65 16:12:19 -504.858761 18.7664 BFGS: 66 16:12:20 -505.909003 19.0784 BFGS: 67 16:12:20 -506.955959 19.1195 BFGS: 68 16:12:20 -507.989327 19.4277 BFGS: 69 16:12:20 -509.026685 19.5004 BFGS: 70 16:12:20 -510.062068 19.6921 BFGS: 71 16:12:21 -511.099925 19.8385 BFGS: 72 16:12:21 -512.138676 20.0089 BFGS: 73 16:12:21 -513.177845 20.1869 BFGS: 74 16:12:21 -514.216776 20.3649 BFGS: 75 16:12:21 -515.255087 20.5418 BFGS: 76 16:12:22 -516.290848 20.7104 BFGS: 77 16:12:22 -517.322850 20.8849 BFGS: 78 16:12:22 -518.350592 21.0339 BFGS: 79 16:12:22 -519.373787 21.2067 BFGS: 80 16:12:22 -520.391525 21.3351 BFGS: 81 16:12:23 -521.403923 21.4932 BFGS: 82 16:12:23 -522.410614 21.6105 BFGS: 83 16:12:23 -523.413513 21.7484 BFGS: 84 16:12:23 -524.412806 21.8530 BFGS: 85 16:12:23 -525.412288 21.9748 BFGS: 86 16:12:24 -526.411302 22.0662 BFGS: 87 16:12:24 -527.415506 22.1743 BFGS: 88 16:12:24 -528.420957 22.2540 BFGS: 89 16:12:24 -529.434807 22.3514 BFGS: 90 16:12:25 -530.449461 22.4263 BFGS: 91 16:12:25 -531.471508 22.5146 BFGS: 92 16:12:26 -532.492913 22.6007 BFGS: 93 16:12:26 -533.515944 22.6915 BFGS: 94 16:12:27 -534.536586 22.7889 BFGS: 95 16:12:27 -535.555635 22.8890 BFGS: 96 16:12:27 -536.572402 22.9995 BFGS: 97 16:12:28 -537.588142 23.1164 BFGS: 98 16:12:29 -538.602151 23.2459 BFGS: 99 16:12:29 -539.616097 23.3826 BFGS: 100 16:12:29 -540.630485 23.6020 BFGS: 101 16:12:29 -541.651288 23.8185 BFGS: 102 16:12:29 -542.691298 24.0957 BFGS: 103 16:12:30 -543.791500 24.0671 BFGS: 104 16:12:30 -544.849441 24.1803 BFGS: 105 16:12:30 -546.181028 24.1043 BFGS: 106 16:12:30 -547.758660 23.8485 BFGS: 107 16:12:31 -549.596386 23.5686 BFGS: 108 16:12:31 -551.640416 23.2709 BFGS: 109 16:12:31 -553.900607 22.6259 BFGS: 110 16:12:31 -555.953601 22.0570 BFGS: 111 16:12:32 -557.716033 21.8103 BFGS: 112 16:12:32 -559.616966 21.0681 BFGS: 113 16:12:32 -561.307702 20.3122 BFGS: 114 16:12:32 -562.895257 19.9000 BFGS: 115 16:12:32 -564.614449 19.5498 BFGS: 116 16:12:33 -566.170168 19.5922 BFGS: 117 16:12:33 -567.639062 19.5373 BFGS: 118 16:12:33 -569.039239 19.7847 BFGS: 119 16:12:34 -570.400169 19.8523 BFGS: 120 16:12:34 -571.724041 20.1055 BFGS: 121 16:12:34 -573.040809 20.2827 BFGS: 122 16:12:34 -574.355302 20.4827 BFGS: 123 16:12:35 -575.670650 20.8554 BFGS: 124 16:12:35 -576.984242 21.4695 BFGS: 125 16:12:35 -578.298402 22.1077 BFGS: 126 16:12:35 -579.604064 22.7389 BFGS: 127 16:12:36 -580.897590 23.4106 BFGS: 128 16:12:36 -582.149810 24.0004 BFGS: 129 16:12:36 -583.369695 24.7240 BFGS: 130 16:12:36 -584.478633 25.0205 BFGS: 131 16:12:36 -585.611103 26.0510 BFGS: 132 16:12:36 -586.548939 25.8053 BFGS: 133 16:12:36 -587.549406 26.4917 BFGS: 134 16:12:36 -588.442816 26.5170 BFGS: 135 16:12:37 -589.341663 26.7130 BFGS: 136 16:12:37 -590.202115 26.7483 BFGS: 137 16:12:37 -591.060356 26.7743 BFGS: 138 16:12:37 -591.905790 26.7624 BFGS: 139 16:12:37 -592.748451 26.7157 BFGS: 140 16:12:37 -593.588409 26.6548 BFGS: 141 16:12:37 -594.428323 26.5629 BFGS: 142 16:12:37 -595.271428 26.4772 BFGS: 143 16:12:37 -596.114818 26.3487 BFGS: 144 16:12:38 -596.965934 26.2556 BFGS: 145 16:12:38 -597.816478 26.0729 BFGS: 146 16:12:38 -598.681200 25.9962 BFGS: 147 16:12:38 -599.541872 25.7343 BFGS: 148 16:12:38 -600.424536 25.6863 BFGS: 149 16:12:38 -601.301031 25.3579 BFGS: 150 16:12:38 -602.203682 25.2754 BFGS: 151 16:12:38 -603.105809 24.9275 BFGS: 152 16:12:38 -604.033202 24.7683 BFGS: 153 16:12:39 -604.965935 24.4981 BFGS: 154 16:12:39 -605.924637 24.6127 BFGS: 155 16:12:39 -606.890315 24.7459 BFGS: 156 16:12:39 -607.882996 24.8445 BFGS: 157 16:12:39 -608.881855 24.9509 BFGS: 158 16:12:39 -609.905514 25.0163 BFGS: 159 16:12:39 -610.931376 25.0851 BFGS: 160 16:12:39 -611.976667 25.1009 BFGS: 161 16:12:39 -613.020004 25.1117 BFGS: 162 16:12:39 -614.074620 25.0691 BFGS: 163 16:12:40 -615.121207 25.0138 BFGS: 164 16:12:40 -616.168563 24.9160 BFGS: 165 16:12:40 -617.204638 24.7895 BFGS: 166 16:12:40 -618.230815 24.6477 BFGS: 167 16:12:40 -619.244153 24.4753 BFGS: 168 16:12:40 -620.236821 24.3048 BFGS: 169 16:12:40 -621.223543 24.1183 BFGS: 170 16:12:40 -622.175302 23.9232 BFGS: 171 16:12:40 -623.140466 23.7548 BFGS: 172 16:12:40 -624.060806 23.5513 BFGS: 173 16:12:41 -624.992781 23.3825 BFGS: 174 16:12:41 -625.904823 23.2074 BFGS: 175 16:12:41 -626.813701 23.0435 BFGS: 176 16:12:41 -627.717037 22.8931 BFGS: 177 16:12:41 -628.619698 22.7520 BFGS: 178 16:12:41 -629.522044 22.6312 BFGS: 179 16:12:41 -630.424724 22.5204 BFGS: 180 16:12:41 -631.327710 22.4215 BFGS: 181 16:12:41 -632.232135 22.3319 BFGS: 182 16:12:41 -633.136219 22.2539 BFGS: 183 16:12:42 -634.042279 22.1818 BFGS: 184 16:12:42 -634.946119 22.1244 BFGS: 185 16:12:42 -635.853089 22.0721 BFGS: 186 16:12:42 -636.755761 22.0407 BFGS: 187 16:12:42 -637.664264 22.0040 BFGS: 188 16:12:42 -638.566178 22.0003 BFGS: 189 16:12:43 -639.475118 21.9851 BFGS: 190 16:12:43 -640.378100 22.0029 BFGS: 191 16:12:43 -641.286623 22.0057 BFGS: 192 16:12:43 -642.193208 22.0457 BFGS: 193 16:12:43 -643.102171 22.0758 BFGS: 194 16:12:43 -644.016232 22.1354 BFGS: 195 16:12:43 -644.926153 22.1925 BFGS: 196 16:12:44 -645.851702 22.2653 BFGS: 197 16:12:44 -646.761903 22.3586 BFGS: 198 16:12:44 -647.694739 22.4312 BFGS: 199 16:12:44 -648.616513 22.5542 BFGS: 200 16:12:44 -649.557464 22.6312 BFGS: 201 16:12:44 -650.496002 23.0012 BFGS: 202 16:12:44 -651.449240 23.3566 BFGS: 203 16:12:44 -652.405441 23.8241 BFGS: 204 16:12:44 -653.375943 24.1670 BFGS: 205 16:12:45 -654.351741 24.5953 BFGS: 206 16:12:45 -655.340795 25.0173 BFGS: 207 16:12:45 -656.337122 25.6068 BFGS: 208 16:12:45 -657.346622 26.1171 BFGS: 209 16:12:45 -658.363591 26.6167 BFGS: 210 16:12:45 -659.393233 27.0185 BFGS: 211 16:12:45 -660.428910 27.4314 BFGS: 212 16:12:45 -661.475153 27.7378 BFGS: 213 16:12:45 -662.525217 28.0687 BFGS: 214 16:12:45 -663.584345 28.2877 BFGS: 215 16:12:45 -664.644049 28.5465 BFGS: 216 16:12:46 -665.711555 28.6834 BFGS: 217 16:12:46 -666.777164 28.8805 BFGS: 218 16:12:46 -667.850093 28.9402 BFGS: 219 16:12:46 -668.917462 29.0782 BFGS: 220 16:12:46 -669.987998 29.0866 BFGS: 221 16:12:46 -671.049495 29.1546 BFGS: 222 16:12:46 -672.109137 29.1260 BFGS: 223 16:12:46 -673.159813 29.1352 BFGS: 224 16:12:46 -674.204345 29.0769 BFGS: 225 16:12:46 -675.244525 29.0395 BFGS: 226 16:12:46 -676.275475 28.9526 BFGS: 227 16:12:46 -677.311936 28.8796 BFGS: 228 16:12:46 -678.335863 28.7642 BFGS: 229 16:12:46 -679.375812 28.6516 BFGS: 230 16:12:47 -680.402374 28.5077 BFGS: 231 16:12:47 -681.453036 28.3476 BFGS: 232 16:12:47 -682.491661 28.1711 BFGS: 233 16:12:47 -683.555877 27.9550 BFGS: 234 16:12:47 -684.614473 27.7316 BFGS: 235 16:12:47 -685.692757 27.4572 BFGS: 236 16:12:47 -686.781517 27.1626 BFGS: 237 16:12:47 -687.884216 26.8174 BFGS: 238 16:12:47 -688.963039 26.4474 BFGS: 239 16:12:47 -690.021416 26.0367 BFGS: 240 16:12:47 -691.045409 25.5967 BFGS: 241 16:12:47 -692.035896 25.1140 BFGS: 242 16:12:47 -692.978750 24.6046 BFGS: 243 16:12:48 -693.872084 24.0450 BFGS: 244 16:12:48 -694.723668 23.4820 BFGS: 245 16:12:48 -695.576221 22.8791 BFGS: 246 16:12:48 -696.458450 22.2993 BFGS: 247 16:12:48 -697.349653 21.6667 BFGS: 248 16:12:48 -698.278651 21.0640 BFGS: 249 16:12:48 -699.214070 20.4116 BFGS: 250 16:12:48 -700.193564 19.7800 BFGS: 251 16:12:48 -701.184298 19.1290 BFGS: 252 16:12:48 -702.216341 18.4692 BFGS: 253 16:12:48 -703.266749 17.8207 BFGS: 254 16:12:48 -704.357181 17.1679 BFGS: 255 16:12:48 -705.472671 17.6526 BFGS: 256 16:12:48 -706.623020 18.2188 BFGS: 257 16:12:48 -707.800042 18.6028 BFGS: 258 16:12:48 -709.006823 18.9639 BFGS: 259 16:12:49 -710.232859 19.0819 BFGS: 260 16:12:49 -711.479876 19.0774 BFGS: 261 16:12:49 -712.734850 18.7740 BFGS: 262 16:12:49 -714.003547 18.3265 BFGS: 263 16:12:49 -715.271556 17.6172 BFGS: 264 16:12:49 -716.560298 16.9156 BFGS: 265 16:12:49 -717.814529 16.0501 BFGS: 266 16:12:49 -719.117719 15.4496 BFGS: 267 16:12:49 -720.323891 14.6555 BFGS: 268 16:12:49 -721.560717 14.2503 BFGS: 269 16:12:49 -722.708759 13.6909 BFGS: 270 16:12:49 -723.818523 13.4165 BFGS: 271 16:12:49 -724.860096 12.9709 BFGS: 272 16:12:49 -725.860875 12.9694 BFGS: 273 16:12:49 -726.785230 12.3955 BFGS: 274 16:12:50 -727.691217 12.6977 BFGS: 275 16:12:50 -728.531531 12.1366 BFGS: 276 16:12:50 -729.362776 12.2997 BFGS: 277 16:12:50 -730.158916 12.0015 BFGS: 278 16:12:50 -730.912878 11.9268 BFGS: 279 16:12:50 -731.635007 11.7858 BFGS: 280 16:12:50 -732.334631 11.5983 BFGS: 281 16:12:50 -733.015340 11.4981 BFGS: 282 16:12:50 -733.690466 11.2613 BFGS: 283 16:12:51 -734.354785 11.1460 BFGS: 284 16:12:51 -735.019162 10.9221 BFGS: 285 16:12:51 -735.680419 10.7625 BFGS: 286 16:12:51 -736.343667 10.5594 BFGS: 287 16:12:51 -737.007309 10.3828 BFGS: 288 16:12:51 -737.672846 10.1918 BFGS: 289 16:12:51 -738.338906 10.0176 BFGS: 290 16:12:51 -739.005901 9.8422 BFGS: 291 16:12:52 -739.672452 9.6836 BFGS: 292 16:12:52 -740.338563 9.5276 BFGS: 293 16:12:52 -741.002690 9.6696 BFGS: 294 16:12:52 -741.664345 9.8045 BFGS: 295 16:12:53 -742.322083 9.9348 BFGS: 296 16:12:53 -742.975932 10.0556 BFGS: 297 16:12:53 -743.624164 10.1726 BFGS: 298 16:12:53 -744.267086 10.2824 BFGS: 299 16:12:54 -744.903291 10.3907 BFGS: 300 16:12:54 -745.533727 10.4946 BFGS: 301 16:12:54 -746.157247 10.5976 BFGS: 302 16:12:55 -746.775564 10.6975 BFGS: 303 16:12:55 -747.388204 10.7974 BFGS: 304 16:12:55 -747.998475 10.8928 BFGS: 305 16:12:56 -748.606260 10.9854 BFGS: 306 16:12:56 -749.215384 11.0707 BFGS: 307 16:12:56 -749.824686 11.1500 BFGS: 308 16:12:56 -750.437472 11.2183 BFGS: 309 16:12:56 -751.051325 11.2709 BFGS: 310 16:12:56 -751.668523 11.3194 BFGS: 311 16:12:56 -752.285520 11.3448 BFGS: 312 16:12:56 -752.903838 11.3703 BFGS: 313 16:12:56 -753.519832 11.3677 BFGS: 314 16:12:56 -754.134035 11.3695 BFGS: 315 16:12:56 -754.744142 11.3330 BFGS: 316 16:12:56 -755.349265 11.3107 BFGS: 317 16:12:56 -755.947569 11.2452 BFGS: 318 16:12:56 -756.536339 11.2003 BFGS: 319 16:12:56 -757.116100 11.1067 BFGS: 320 16:12:56 -757.682007 11.0443 BFGS: 321 16:12:57 -758.237250 10.9296 BFGS: 322 16:12:57 -758.775531 10.8523 BFGS: 323 16:12:57 -759.301864 10.7229 BFGS: 324 16:12:57 -759.810246 10.6322 BFGS: 325 16:12:57 -760.305688 10.4947 BFGS: 326 16:12:57 -760.783030 10.3889 BFGS: 327 16:12:57 -761.246938 10.2418 BFGS: 328 16:12:57 -761.692910 10.1180 BFGS: 329 16:12:57 -762.124437 9.9570 BFGS: 330 16:12:57 -762.537834 9.8019 BFGS: 331 16:12:57 -762.935566 9.6085 BFGS: 332 16:12:57 -763.314696 9.4174 BFGS: 333 16:12:57 -763.676527 9.1848 BFGS: 334 16:12:57 -764.018799 8.9452 BFGS: 335 16:12:57 -764.342484 8.6578 BFGS: 336 16:12:57 -764.646179 8.3578 BFGS: 337 16:12:57 -764.931927 7.9956 BFGS: 338 16:12:57 -765.194320 7.9603 BFGS: 339 16:12:57 -765.418261 8.1105 BFGS: 340 16:12:58 -765.614902 8.2796 BFGS: 341 16:12:58 -765.793866 8.4317 BFGS: 342 16:12:58 -765.966042 8.5916 BFGS: 343 16:12:58 -766.140071 8.7377 BFGS: 344 16:12:58 -766.322760 8.8855 BFGS: 345 16:12:58 -766.517307 9.0319 BFGS: 346 16:12:58 -766.724951 9.1651 BFGS: 347 16:12:58 -766.944138 9.3010 BFGS: 348 16:12:58 -767.172366 9.4086 BFGS: 349 16:12:58 -767.406496 9.5201 BFGS: 350 16:12:58 -767.643356 9.5802 BFGS: 351 16:12:58 -767.879405 9.6471 BFGS: 352 16:12:58 -768.112631 9.6514 BFGS: 353 16:12:58 -768.340505 9.6661 BFGS: 354 16:12:58 -768.562133 9.6145 BFGS: 355 16:12:58 -768.776684 9.5763 BFGS: 356 16:12:58 -768.983482 9.4761 BFGS: 357 16:12:59 -769.182879 9.3851 BFGS: 358 16:12:59 -769.374467 9.2429 BFGS: 359 16:12:59 -769.558693 9.1091 BFGS: 360 16:12:59 -769.735155 8.9332 BFGS: 361 16:12:59 -769.904027 8.7606 BFGS: 362 16:12:59 -770.066262 8.5419 BFGS: 363 16:12:59 -770.231956 8.2923 BFGS: 364 16:12:59 -770.400965 7.9970 BFGS: 365 16:12:59 -770.594761 7.7012 BFGS: 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5.5377 BFGS: 419 16:13:05 -782.795830 5.6801 BFGS: 420 16:13:05 -782.868650 5.8307 BFGS: 421 16:13:05 -782.942900 5.8939 BFGS: 422 16:13:05 -783.048510 5.9589 BFGS: 423 16:13:06 -783.157179 6.0483 BFGS: 424 16:13:06 -783.263153 6.1456 BFGS: 425 16:13:06 -783.386879 6.2815 BFGS: 426 16:13:07 -783.590906 6.4371 BFGS: 427 16:13:07 -783.797506 6.6240 BFGS: 428 16:13:07 -784.034861 6.8360 BFGS: 429 16:13:08 -784.337982 7.1235 BFGS: 430 16:13:08 -784.762506 7.5237 BFGS: 431 16:13:08 -785.393015 8.0993 BFGS: 432 16:13:08 -786.332438 8.8856 BFGS: 433 16:13:09 -787.514741 9.8206 BFGS: 434 16:13:09 -788.515736 10.5315 BFGS: 435 16:13:09 -789.361671 11.2110 BFGS: 436 16:13:09 -790.095429 11.6887 BFGS: 437 16:13:09 -790.811968 12.2509 BFGS: 438 16:13:10 -791.506940 12.5351 BFGS: 439 16:13:10 -792.260492 13.0049 BFGS: 440 16:13:10 -793.056370 13.1353 BFGS: 441 16:13:10 -793.985106 13.4002 BFGS: 442 16:13:10 -794.787521 13.2924 BFGS: 443 16:13:11 -795.435933 13.2743 BFGS: 444 16:13:11 -796.024007 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5.3444 BFGS: 471 16:13:17 -805.196098 5.3128 BFGS: 472 16:13:17 -805.348437 5.1850 BFGS: 473 16:13:17 -805.496242 5.0507 BFGS: 474 16:13:17 -805.637187 4.8188 BFGS: 475 16:13:17 -805.772908 4.6004 BFGS: 476 16:13:18 -805.900951 4.2802 BFGS: 477 16:13:18 -806.023004 4.0056 BFGS: 478 16:13:18 -806.137155 4.1320 BFGS: 479 16:13:18 -806.245474 4.2042 BFGS: 480 16:13:19 -806.346892 4.2692 BFGS: 481 16:13:19 -806.443484 4.2811 BFGS: 482 16:13:19 -806.535071 4.2770 BFGS: 483 16:13:20 -806.623403 4.2305 BFGS: 484 16:13:20 -806.708672 4.1678 BFGS: 485 16:13:20 -806.791882 4.0799 BFGS: 486 16:13:20 -806.873283 3.9853 BFGS: 487 16:13:21 -806.953243 3.8840 BFGS: 488 16:13:21 -807.031570 3.7876 BFGS: 489 16:13:21 -807.108400 3.6948 BFGS: 490 16:13:21 -807.183650 3.6130 BFGS: 491 16:13:22 -807.257263 3.5413 BFGS: 492 16:13:22 -807.328918 3.4825 BFGS: 493 16:13:22 -807.398705 3.4309 BFGS: 494 16:13:22 -807.466767 3.3959 BFGS: 495 16:13:22 -807.532482 3.3680 BFGS: 496 16:13:22 -807.596507 3.3515 BFGS: 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-809.020813 2.6043 BFGS: 524 16:13:29 -809.061282 2.5392 BFGS: 525 16:13:29 -809.100924 2.4690 BFGS: 526 16:13:30 -809.139806 2.4090 BFGS: 527 16:13:30 -809.178137 2.3759 BFGS: 528 16:13:30 -809.215935 2.3304 BFGS: 529 16:13:30 -809.253118 2.2723 BFGS: 530 16:13:31 -809.289847 2.2014 BFGS: 531 16:13:31 -809.326155 2.1165 BFGS: 532 16:13:31 -809.362032 2.0183 BFGS: 533 16:13:31 -809.397427 1.9064 BFGS: 534 16:13:31 -809.432125 1.8544 BFGS: 535 16:13:31 -809.466150 1.8485 BFGS: 536 16:13:32 -809.499352 1.8468 BFGS: 537 16:13:32 -809.531394 1.8365 BFGS: 538 16:13:32 -809.562165 1.8365 BFGS: 539 16:13:32 -809.591365 1.8425 BFGS: 540 16:13:32 -809.618752 1.8643 BFGS: 541 16:13:32 -809.644556 1.9055 BFGS: 542 16:13:32 -809.669555 1.9817 BFGS: 543 16:13:32 -809.696122 2.1058 BFGS: 544 16:13:32 -809.723815 2.1702 BFGS: 545 16:13:32 -809.775803 2.1780 BFGS: 546 16:13:33 -809.806597 2.1065 BFGS: 547 16:13:33 -809.834844 1.9914 BFGS: 548 16:13:33 -809.862593 1.9246 BFGS: 549 16:13:33 -809.898907 2.0362 BFGS: 550 16:13:33 -809.941702 2.2424 BFGS: 551 16:13:33 -809.976953 2.4493 BFGS: 552 16:13:33 -810.010854 2.6305 BFGS: 553 16:13:33 -810.044619 2.8155 BFGS: 554 16:13:34 -810.078709 3.0011 BFGS: 555 16:13:34 -810.113078 3.2019 BFGS: 556 16:13:34 -810.150563 3.3237 BFGS: 557 16:13:34 -810.192530 3.7811 BFGS: 558 16:13:34 -810.234773 4.2287 BFGS: 559 16:13:34 -810.276932 4.6954 BFGS: 560 16:13:34 -810.318979 5.1815 BFGS: 561 16:13:34 -810.360758 5.6810 BFGS: 562 16:13:35 -810.402296 6.1878 BFGS: 563 16:13:35 -810.443264 6.6960 BFGS: 564 16:13:35 -810.484037 7.2000 BFGS: 565 16:13:35 -810.524496 7.6998 BFGS: 566 16:13:35 -810.564862 8.1880 BFGS: 567 16:13:35 -810.605141 8.6650 BFGS: 568 16:13:35 -810.645490 9.1293 BFGS: 569 16:13:35 -810.686012 9.5804 BFGS: 570 16:13:35 -810.726829 10.0170 BFGS: 571 16:13:35 -810.767927 10.4419 BFGS: 572 16:13:35 -810.809444 10.8495 BFGS: 573 16:13:35 -810.851563 11.2496 BFGS: 574 16:13:35 -810.894277 11.6292 BFGS: 575 16:13:35 -810.937784 12.0068 BFGS: 576 16:13:35 -810.981999 12.3568 BFGS: 577 16:13:36 -811.027233 12.7101 BFGS: 578 16:13:36 -811.073371 13.0324 BFGS: 579 16:13:36 -811.120731 13.3661 BFGS: 580 16:13:36 -811.169045 13.6595 BFGS: 581 16:13:36 -811.218824 13.9739 BFGS: 582 16:13:36 -811.269648 14.2426 BFGS: 583 16:13:36 -811.322117 14.5392 BFGS: 584 16:13:36 -811.375562 14.7926 BFGS: 585 16:13:36 -811.430752 15.0510 BFGS: 586 16:13:36 -811.487643 15.2826 BFGS: 587 16:13:36 -811.546466 15.5175 BFGS: 588 16:13:36 -811.606670 15.7297 BFGS: 589 16:13:36 -811.669140 15.9365 BFGS: 590 16:13:36 -811.733606 16.2015 BFGS: 591 16:13:37 -811.800335 16.4779 BFGS: 592 16:13:37 -811.869263 16.7328 BFGS: 593 16:13:37 -811.940852 16.9848 BFGS: 594 16:13:37 -812.014847 17.2113 BFGS: 595 16:13:37 -812.091568 17.4355 BFGS: 596 16:13:37 -812.171267 17.6348 BFGS: 597 16:13:37 -812.253612 17.8333 BFGS: 598 16:13:37 -812.338742 17.9973 BFGS: 599 16:13:37 -812.427194 18.1688 BFGS: 600 16:13:37 -812.518871 18.3051 BFGS: 601 16:13:38 -812.614149 18.4525 BFGS: 602 16:13:38 -812.712916 18.5578 BFGS: 603 16:13:38 -812.815087 18.6793 BFGS: 604 16:13:38 -812.921426 18.7488 BFGS: 605 16:13:38 -813.032265 18.8473 BFGS: 606 16:13:38 -813.147326 18.8807 BFGS: 607 16:13:38 -813.267207 18.9619 BFGS: 608 16:13:38 -813.391685 18.9583 BFGS: 609 16:13:38 -813.520688 19.0083 BFGS: 610 16:13:39 -813.654199 18.9646 BFGS: 611 16:13:39 -813.794126 18.9914 BFGS: 612 16:13:39 -813.939156 18.9057 BFGS: 613 16:13:39 -814.090732 18.9055 BFGS: 614 16:13:39 -814.247587 18.7821 BFGS: 615 16:13:39 -814.411479 18.7520 BFGS: 616 16:13:39 -814.581397 18.5914 BFGS: 617 16:13:39 -814.760138 18.5152 BFGS: 618 16:13:39 -814.945193 18.3227 BFGS: 619 16:13:39 -815.139185 18.1942 BFGS: 620 16:13:39 -815.340969 17.9657 BFGS: 621 16:13:39 -815.553714 17.7950 BFGS: 622 16:13:40 -815.774322 17.5086 BFGS: 623 16:13:40 -816.004848 17.2963 BFGS: 624 16:13:40 -816.245275 16.9442 BFGS: 625 16:13:40 -816.496253 16.6886 BFGS: 626 16:13:40 -816.758859 16.2548 BFGS: 627 16:13:40 -817.031533 15.9624 BFGS: 628 16:13:40 -817.318926 15.4212 BFGS: 629 16:13:40 -817.615287 15.0999 BFGS: 630 16:13:40 -817.932312 14.4091 BFGS: 631 16:13:40 -818.255179 14.0651 BFGS: 632 16:13:40 -818.608362 13.2163 BFGS: 633 16:13:40 -818.961393 12.7885 BFGS: 634 16:13:41 -819.355630 11.7566 BFGS: 635 16:13:41 -819.751101 11.2222 BFGS: 636 16:13:41 -820.188186 10.0038 BFGS: 637 16:13:41 -820.592792 9.7946 BFGS: 638 16:13:41 -820.975386 9.4892 BFGS: 639 16:13:41 -821.340038 9.4668 BFGS: 640 16:13:41 -821.711320 9.3394 BFGS: 641 16:13:41 -822.090592 9.4522 BFGS: 642 16:13:41 -822.506649 9.4885 BFGS: 643 16:13:41 -822.961251 9.7316 BFGS: 644 16:13:41 -823.473286 9.8409 BFGS: 645 16:13:42 -823.975046 10.2187 BFGS: 646 16:13:42 -824.448593 10.2100 BFGS: 647 16:13:42 -824.912342 10.5472 BFGS: 648 16:13:42 -825.368222 10.6479 BFGS: 649 16:13:42 -825.821272 10.7941 BFGS: 650 16:13:42 -826.281089 10.9132 BFGS: 651 16:13:43 -826.747037 10.9897 BFGS: 652 16:13:43 -827.220306 11.0955 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-841.945064 9.6969 BFGS: 679 16:13:46 -842.211671 9.7453 BFGS: 680 16:13:46 -842.449527 9.7707 BFGS: 681 16:13:46 -842.663851 9.8654 BFGS: 682 16:13:46 -842.866836 9.9371 BFGS: 683 16:13:46 -843.056097 10.0356 BFGS: 684 16:13:46 -843.238145 10.1249 BFGS: 685 16:13:46 -843.411771 10.3933 BFGS: 686 16:13:46 -843.580737 10.6791 BFGS: 687 16:13:46 -843.744069 10.9348 BFGS: 688 16:13:46 -843.904012 11.2016 BFGS: 689 16:13:47 -844.059790 11.4465 BFGS: 690 16:13:47 -844.213192 11.6979 BFGS: 691 16:13:47 -844.363663 11.9333 BFGS: 692 16:13:47 -844.512270 12.1728 BFGS: 693 16:13:47 -844.658488 12.4054 BFGS: 694 16:13:47 -844.803384 12.6368 BFGS: 695 16:13:47 -844.945507 12.8513 BFGS: 696 16:13:47 -845.086698 13.0752 BFGS: 697 16:13:48 -845.225778 13.2833 BFGS: 698 16:13:48 -845.364511 13.5000 BFGS: 699 16:13:48 -845.500877 13.7003 BFGS: 700 16:13:48 -845.637066 13.9136 BFGS: 701 16:13:48 -845.770667 14.1051 BFGS: 702 16:13:49 -845.904348 14.3173 BFGS: 703 16:13:49 -846.035313 14.5018 BFGS: 704 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BFGS: 1015 16:15:03 -875.985061 0.3675 BFGS: 1016 16:15:03 -875.985140 0.3689 BFGS: 1017 16:15:03 -875.985198 0.3759 BFGS: 1018 16:15:04 -875.985248 0.3805 BFGS: 1019 16:15:04 -875.985288 0.3847 BFGS: 1020 16:15:04 -875.985315 0.3823 BFGS: 1021 16:15:05 -875.985335 0.3791 BFGS: 1022 16:15:05 -875.985352 0.3748 BFGS: 1023 16:15:05 -875.985369 0.3704 BFGS: 1024 16:15:05 -875.985382 0.3685 BFGS: 1025 16:15:06 -875.985390 0.3681 BFGS: 1026 16:15:06 -875.985396 0.3699 BFGS: 1027 16:15:06 -875.985401 0.3707 BFGS: 1028 16:15:06 -875.985405 0.3714 BFGS: 1029 16:15:06 -875.985409 0.3703 BFGS: 1030 16:15:06 -875.985412 0.3697 BFGS: 1031 16:15:07 -875.985416 0.3690 BFGS: 1032 16:15:07 -875.985420 0.3697 BFGS: 1033 16:15:07 -875.985423 0.3709 BFGS: 1034 16:15:08 -875.985426 0.3727 BFGS: 1035 16:15:08 -875.985428 0.3740 BFGS: 1036 16:15:08 -875.985429 0.3753 BFGS: 1037 16:15:08 -875.985430 0.3752 BFGS: 1038 16:15:09 -875.985432 0.3746 BFGS: 1039 16:15:09 -875.985432 0.3732 BFGS: 1040 16:15:09 -875.985433 0.3722 BFGS: 1041 16:15:09 -875.985434 0.3713 BFGS: 1042 16:15:10 -875.985434 0.3712 BFGS: 1043 16:15:10 -875.985435 0.3716 BFGS: 1044 16:15:10 -875.985435 0.3726 BFGS: 1045 16:15:10 -875.985435 0.3734 BFGS: 1046 16:15:10 -875.985435 0.3740 BFGS: 1047 16:15:11 -875.985436 0.3741 BFGS: 1048 16:15:11 -875.985436 0.3740 BFGS: 1049 16:15:11 -875.985436 0.3737 BFGS: 1050 16:15:11 -875.985436 0.3734 BFGS: 1051 16:15:11 -875.985436 0.3732 BFGS: 1052 16:15:11 -875.985436 0.3731 BFGS: 1053 16:15:11 -875.985436 0.3732 BFGS: 1054 16:15:11 -875.985436 0.3733 BFGS: 1055 16:15:12 -875.985436 0.3734 BFGS: 1056 16:15:12 -875.985436 0.3735 BFGS: 1057 16:15:12 -875.985436 0.3736 BFGS: 1058 16:15:12 -875.985436 0.3736 BFGS: 1059 16:15:12 -875.985436 0.3737 BFGS: 1060 16:15:12 -875.985436 0.3737 BFGS: 1061 16:15:13 -875.985436 0.3738 BFGS: 1062 16:15:13 -875.985436 0.3738 BFGS: 1063 16:15:13 -875.985436 0.3738 BFGS: 1064 16:15:13 -875.985436 0.3738 BFGS: 1065 16:15:13 -875.985436 0.3738 BFGS: 1066 16:15:13 -875.985436 0.3738 BFGS: 1067 16:15:13 -875.985436 0.3738 BFGS: 1068 16:15:14 -875.985436 0.3738 BFGS: 1069 16:15:14 -875.985436 0.3738 BFGS: 1070 16:15:14 -875.985436 0.3738 BFGS: 1071 16:15:14 -875.985436 0.3738 BFGS: 1072 16:15:14 -875.985436 0.3737 BFGS: 1073 16:15:14 -875.985436 0.3737 BFGS: 1074 16:15:14 -875.985436 0.3737 BFGS: 1075 16:15:15 -875.985436 0.3737 BFGS: 1076 16:15:15 -875.985436 0.3737 BFGS: 1077 16:15:15 -875.985436 0.3736 BFGS: 1078 16:15:15 -875.985436 0.3736 BFGS: 1079 16:15:15 -875.985436 0.3734 BFGS: 1080 16:15:15 -875.985436 0.3733 BFGS: 1081 16:15:15 -875.985436 0.3729 BFGS: 1082 16:15:15 -875.985436 0.3724 BFGS: 1083 16:15:15 -875.985436 0.3716 BFGS: 1084 16:15:15 -875.985437 0.3703 BFGS: 1085 16:15:15 -875.985440 0.3681 BFGS: 1086 16:15:15 -875.985445 0.3646 BFGS: 1087 16:15:15 -875.985461 0.3588 BFGS: 1088 16:15:16 -875.985501 0.3492 BFGS: 1089 16:15:16 -875.985605 0.3343 BFGS: 1090 16:15:16 -875.985877 0.3442 BFGS: 1091 16:15:16 -875.986574 0.3598 BFGS: 1092 16:15:16 -875.988306 0.3810 BFGS: 1093 16:15:16 -875.992215 0.4005 BFGS: 1094 16:15:16 -875.999314 0.3775 BFGS: 1095 16:15:16 -876.006225 0.3436 BFGS: 1096 16:15:16 -876.011352 0.2166 BFGS: 1097 16:15:16 -876.013369 0.0455 BFGS: 1098 16:15:17 -876.013471 0.0103 BFGS: 1099 16:15:17 -876.013479 0.0011 BFGS: 1100 16:15:17 -876.013480 0.0002 BFGS: 1101 16:15:17 -876.013480 0.0001 BFGS: 1102 16:15:18 -876.013480 0.0000 BFGS: 1103 16:15:18 -876.013480 0.0000 BFGS: 1104 16:15:18 -876.013480 0.0000 BFGS: 1105 16:15:18 -876.013480 0.0000 BFGS: 1106 16:15:19 -876.013480 0.0000 BFGS: 1107 16:15:19 -876.013480 0.0000 BFGS: 1108 16:15:19 -876.013480 0.0000 BFGS: 1109 16:15:19 -876.013480 0.0000 BFGS: 1110 16:15:20 -876.013480 0.0000 Minimization converged after 1110 steps. Maximum force component: 8.613645978287114e-09 eV/Angstrom Maximum stress component: 5.17480451534169e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.87443311 0.3802047 0.86885452] [0.12556689 0.8802047 0.63114548] [0.12556689 0.6197953 0.13114548] [0.87443311 0.1197953 0.36885452] [0.36782184 0.91923734 0.74057025] [0.63217816 0.41923734 0.75942975] [0.63217816 0.08076266 0.25942975] [0.36782184 0.58076266 0.24057025] [0.35429934 0.00587981 0.70126412] [0.64570066 0.50587981 0.79873588] [0.64570066 0.99412019 0.29873588] [0.35429934 0.49412019 0.20126412] [0.15899034 0.28160358 0.82622835] [0.84100966 0.78160358 0.67377165] [0.84100966 0.71839642 0.17377165] [0.15899034 0.21839642 0.32622835] [0.93328918 0.24511509 0.0503678 ] [0.06671082 0.74511509 0.4496322 ] [0.06671082 0.75488491 0.9496322 ] [0.93328918 0.25488491 0.5503678 ] [0.52835774 0.77591266 0.90612345] [0.47164226 0.27591266 0.59387655] [0.47164226 0.22408734 0.09387655] [0.52835774 0.72408734 0.40612345] [0.20215537 0.99392023 0.70338119] [0.79784463 0.49392023 0.79661881] [0.79784463 0.00607977 0.29661881] [0.20215537 0.50607977 0.20338119] [0.5644532 0.25046132 0.87400599] [0.4355468 0.75046132 0.62599401] [0.4355468 0.74953868 0.12599401] [0.5644532 0.24953868 0.37400599] [0.42575215 0.11938275 0.76958831] [0.57424785 0.61938275 0.73041169] [0.57424785 0.88061725 0.23041169] [0.42575215 0.38061725 0.26958831] [0.72970407 0.43555625 0.87573043] [0.27029593 0.93555625 0.62426957] [0.27029593 0.56444375 0.12426957] [0.72970407 0.06444375 0.37573043] [0.49825512 0.89138233 0.72238199] [0.50174488 0.39138233 0.77761801] [0.50174488 0.10861767 0.27761801] [0.49825512 0.60861767 0.22238199] [0.73535068 0.12681987 0.80708529] [0.26464932 0.62681987 0.69291471] [0.26464932 0.87318013 0.19291471] [0.73535068 0.37318013 0.30708529]] cellpar = Cell([[5.058574711462555, -2.6656142729289044e-17, -3.4956743100934777], [4.356970933485186e-18, 4.573988958718832, 2.810255081814334e-17], [1.1792184347959063, 3.0890134931093186e-17, 13.000695170208557]]) forces = [[ 2.63994664e-09 -2.55106288e-09 1.91807552e-09] [-2.63994664e-09 -2.55106288e-09 -1.91807552e-09] [-2.63994664e-09 2.55106288e-09 -1.91807552e-09] [ 2.63994664e-09 2.55106288e-09 1.91807552e-09] [ 3.60779476e-09 6.20014488e-10 -2.96264612e-09] [-3.60779476e-09 6.20014488e-10 2.96264612e-09] [-3.60779476e-09 -6.20014488e-10 2.96264612e-09] [ 3.60779476e-09 -6.20014488e-10 -2.96264612e-09] [-1.11590538e-09 2.04312877e-11 4.50484623e-09] [ 1.11590538e-09 2.04312877e-11 -4.50484623e-09] [ 1.11590538e-09 -2.04312877e-11 -4.50484623e-09] [-1.11590538e-09 -2.04312877e-11 4.50484623e-09] [-5.09983018e-10 4.59710557e-10 3.41529263e-10] [ 5.09983018e-10 4.59710557e-10 -3.41529263e-10] [ 5.09983018e-10 -4.59710557e-10 -3.41529263e-10] [-5.09983018e-10 -4.59710557e-10 3.41529263e-10] [-5.13341259e-10 4.61876246e-09 6.11514930e-10] [ 5.13341259e-10 4.61876246e-09 -6.11514930e-10] [ 5.13341259e-10 -4.61876246e-09 -6.11514930e-10] [-5.13341259e-10 -4.61876246e-09 6.11514930e-10] [-2.83600525e-09 -4.03646397e-10 -2.06474705e-09] [ 2.83600525e-09 -4.03646397e-10 2.06474705e-09] [ 2.83600525e-09 4.03646397e-10 2.06474705e-09] [-2.83600525e-09 4.03646397e-10 -2.06474705e-09] [ 3.24122413e-09 6.60691518e-09 2.66734865e-09] [-3.24122413e-09 6.60691518e-09 -2.66734865e-09] [-3.24122413e-09 -6.60691518e-09 -2.66734865e-09] [ 3.24122413e-09 -6.60691518e-09 2.66734865e-09] [ 4.43411785e-09 2.14233265e-09 1.74381465e-09] [-4.43411785e-09 2.14233265e-09 -1.74381465e-09] [-4.43411785e-09 -2.14233265e-09 -1.74381465e-09] [ 4.43411785e-09 -2.14233265e-09 1.74381465e-09] [-8.61364598e-09 -6.09828034e-09 -1.77541614e-09] [ 8.61364598e-09 -6.09828034e-09 1.77541614e-09] [ 8.61364598e-09 6.09828034e-09 1.77541614e-09] [-8.61364598e-09 6.09828034e-09 -1.77541614e-09] [ 2.44423779e-10 -2.87253238e-09 2.54707523e-09] [-2.44423779e-10 -2.87253238e-09 -2.54707523e-09] [-2.44423779e-10 2.87253238e-09 -2.54707523e-09] [ 2.44423779e-10 2.87253238e-09 2.54707523e-09] [-3.29291601e-09 -8.75765988e-10 2.95092908e-09] [ 3.29291601e-09 -8.75765988e-10 -2.95092908e-09] [ 3.29291601e-09 8.75765988e-10 -2.95092908e-09] [-3.29291601e-09 8.75765988e-10 2.95092908e-09] [-3.68223974e-09 4.93695696e-09 9.52177586e-10] [ 3.68223974e-09 4.93695696e-09 -9.52177586e-10] [ 3.68223974e-09 -4.93695696e-09 -9.52177586e-10] [-3.68223974e-09 -4.93695696e-09 9.52177586e-10]] stress = [ 4.90516581e-11 3.21805552e-12 5.17480452e-11 -6.92771716e-28 -3.04645601e-12 -4.54741075e-29] energy per atom = -18.25028082361715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0