element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 15:58:00 -404.069597 12.2090 BFGS: 1 15:58:00 -405.804103 11.8705 BFGS: 2 15:58:00 -407.538587 11.7532 BFGS: 3 15:58:00 -409.227195 11.5221 BFGS: 4 15:58:00 -410.894564 11.3415 BFGS: 5 15:58:01 -412.521650 11.1050 BFGS: 6 15:58:01 -414.122447 10.9211 BFGS: 7 15:58:01 -415.676710 10.6859 BFGS: 8 15:58:01 -417.197240 10.4525 BFGS: 9 15:58:01 -418.675544 10.1846 BFGS: 10 15:58:01 -420.116339 9.9272 BFGS: 11 15:58:01 -421.513847 9.6464 BFGS: 12 15:58:01 -422.867750 9.3473 BFGS: 13 15:58:01 -424.179108 9.0623 BFGS: 14 15:58:01 -425.438573 8.7245 BFGS: 15 15:58:01 -426.654238 8.4269 BFGS: 16 15:58:01 -427.812553 8.0522 BFGS: 17 15:58:01 -428.924705 7.7388 BFGS: 18 15:58:01 -429.975334 7.3372 BFGS: 19 15:58:01 -430.972678 6.9761 BFGS: 20 15:58:01 -431.913814 6.6019 BFGS: 21 15:58:01 -432.792302 6.1710 BFGS: 22 15:58:01 -433.616710 5.7903 BFGS: 23 15:58:01 -434.380885 5.3732 BFGS: 24 15:58:02 -435.078753 4.8756 BFGS: 25 15:58:02 -435.712055 4.4523 BFGS: 26 15:58:02 -436.271930 3.9674 BFGS: 27 15:58:02 -436.761791 3.4809 BFGS: 28 15:58:02 -437.177557 3.0098 BFGS: 29 15:58:02 -437.517519 2.4232 BFGS: 30 15:58:02 -437.784842 2.0735 BFGS: 31 15:58:02 -437.974176 1.2901 BFGS: 32 15:58:02 -438.095774 1.0914 BFGS: 33 15:58:02 -438.147108 0.3160 BFGS: 34 15:58:02 -438.152855 0.3151 BFGS: 35 15:58:02 -438.156717 0.3023 BFGS: 36 15:58:02 -438.164048 0.2720 BFGS: 37 15:58:02 -438.190833 0.8539 BFGS: 38 15:58:02 -438.217046 1.4764 BFGS: 39 15:58:02 -438.297409 1.1339 BFGS: 40 15:58:02 -438.368173 1.6027 BFGS: 41 15:58:02 -438.439153 2.0402 BFGS: 42 15:58:02 -438.519150 2.2927 BFGS: 43 15:58:02 -438.611087 2.4185 BFGS: 44 15:58:03 -438.717087 2.4594 BFGS: 45 15:58:03 -438.837411 2.4501 BFGS: 46 15:58:03 -438.971619 2.4088 BFGS: 47 15:58:03 -439.118973 2.3476 BFGS: 48 15:58:03 -439.278755 2.4986 BFGS: 49 15:58:03 -439.450374 2.6560 BFGS: 50 15:58:03 -439.633389 2.8107 BFGS: 51 15:58:03 -439.827491 2.9642 BFGS: 52 15:58:03 -440.032600 3.1255 BFGS: 53 15:58:03 -440.248115 3.2751 BFGS: 54 15:58:03 -440.475083 3.4383 BFGS: 55 15:58:03 -440.712233 3.5916 BFGS: 56 15:58:03 -440.960927 3.7581 BFGS: 57 15:58:03 -441.219809 3.9147 BFGS: 58 15:58:03 -441.490253 4.0773 BFGS: 59 15:58:03 -441.771653 4.2423 BFGS: 60 15:58:03 -442.070303 4.4258 BFGS: 61 15:58:03 -442.375110 4.5937 BFGS: 62 15:58:03 -442.691529 4.7664 BFGS: 63 15:58:03 -443.019366 4.9423 BFGS: 64 15:58:04 -443.358808 5.1211 BFGS: 65 15:58:04 -443.710065 5.3204 BFGS: 66 15:58:04 -444.072790 5.5008 BFGS: 67 15:58:04 -444.449222 5.6901 BFGS: 68 15:58:04 -444.838177 5.8999 BFGS: 69 15:58:04 -445.238703 6.0922 BFGS: 70 15:58:04 -445.654035 6.2913 BFGS: 71 15:58:04 -446.083764 6.4977 BFGS: 72 15:58:04 -446.525785 6.7047 BFGS: 73 15:58:05 -446.981813 6.9153 BFGS: 74 15:58:05 -447.453675 7.1329 BFGS: 75 15:58:05 -447.940887 7.3648 BFGS: 76 15:58:05 -448.443392 7.5934 BFGS: 77 15:58:06 -448.962002 7.8253 BFGS: 78 15:58:06 -449.499669 8.0757 BFGS: 79 15:58:06 -450.053618 8.3204 BFGS: 80 15:58:06 -450.628149 8.5745 BFGS: 81 15:58:06 -451.224361 8.8464 BFGS: 82 15:58:06 -451.843034 9.1180 BFGS: 83 15:58:06 -452.488764 9.4017 BFGS: 84 15:58:07 -453.164540 9.6980 BFGS: 85 15:58:07 -453.875655 10.0097 BFGS: 86 15:58:07 -454.629439 10.3401 BFGS: 87 15:58:07 -455.436669 10.7020 BFGS: 88 15:58:07 -456.312066 11.0848 BFGS: 89 15:58:07 -457.272480 11.4999 BFGS: 90 15:58:07 -458.340304 11.9560 BFGS: 91 15:58:08 -459.535486 12.4471 BFGS: 92 15:58:08 -460.874729 12.9698 BFGS: 93 15:58:08 -462.375607 13.5320 BFGS: 94 15:58:08 -464.056277 14.0980 BFGS: 95 15:58:08 -465.928492 14.6612 BFGS: 96 15:58:08 -468.009876 15.2207 BFGS: 97 15:58:09 -470.303342 15.7733 BFGS: 98 15:58:09 -472.781720 16.2995 BFGS: 99 15:58:09 -475.147116 16.8523 BFGS: 100 15:58:09 -477.467691 17.2366 BFGS: 101 15:58:09 -479.564768 17.4624 BFGS: 102 15:58:09 -481.432433 17.6020 BFGS: 103 15:58:10 -483.093176 17.6916 BFGS: 104 15:58:10 -484.596321 17.7632 BFGS: 105 15:58:10 -485.987441 17.8330 BFGS: 106 15:58:10 -487.303112 17.9231 BFGS: 107 15:58:10 -488.573424 18.0001 BFGS: 108 15:58:10 -489.813629 18.0853 BFGS: 109 15:58:11 -491.036064 18.1574 BFGS: 110 15:58:11 -492.248713 18.2262 BFGS: 111 15:58:11 -493.453882 18.2946 BFGS: 112 15:58:11 -494.650663 18.3451 BFGS: 113 15:58:11 -495.840879 18.4068 BFGS: 114 15:58:11 -497.020181 18.4412 BFGS: 115 15:58:12 -498.193306 18.4826 BFGS: 116 15:58:12 -499.357639 18.4982 BFGS: 117 15:58:12 -500.512302 18.5199 BFGS: 118 15:58:12 -501.656312 18.5153 BFGS: 119 15:58:12 -502.788511 18.5014 BFGS: 120 15:58:12 -503.909085 18.4778 BFGS: 121 15:58:12 -505.019246 18.4446 BFGS: 122 15:58:12 -506.121126 18.4015 BFGS: 123 15:58:13 -507.217288 18.3481 BFGS: 124 15:58:13 -508.310013 18.2834 BFGS: 125 15:58:13 -509.400720 18.2067 BFGS: 126 15:58:13 -510.489830 18.1169 BFGS: 127 15:58:13 -511.577474 18.0292 BFGS: 128 15:58:13 -512.662073 17.9123 BFGS: 129 15:58:13 -513.742085 17.7806 BFGS: 130 15:58:13 -514.816191 17.6351 BFGS: 131 15:58:13 -515.882997 17.4876 BFGS: 132 15:58:13 -516.939488 17.3182 BFGS: 133 15:58:13 -517.986467 17.1416 BFGS: 134 15:58:14 -519.023039 16.9620 BFGS: 135 15:58:14 -520.049295 16.7722 BFGS: 136 15:58:14 -521.064757 16.5867 BFGS: 137 15:58:14 -522.067967 16.3893 BFGS: 138 15:58:14 -523.064468 16.2249 BFGS: 139 15:58:14 -524.053643 16.0328 BFGS: 140 15:58:14 -525.035430 15.8426 BFGS: 141 15:58:14 -526.010394 15.6550 BFGS: 142 15:58:14 -526.979771 15.4704 BFGS: 143 15:58:14 -527.945133 15.2910 BFGS: 144 15:58:15 -528.905245 15.4786 BFGS: 145 15:58:15 -529.863258 15.9067 BFGS: 146 15:58:15 -530.820128 16.3342 BFGS: 147 15:58:15 -531.777004 16.7673 BFGS: 148 15:58:15 -532.733886 17.2046 BFGS: 149 15:58:15 -533.690469 17.6475 BFGS: 150 15:58:15 -534.646650 18.0960 BFGS: 151 15:58:15 -535.602291 18.5505 BFGS: 152 15:58:15 -536.557257 19.0112 BFGS: 153 15:58:15 -537.511411 19.4783 BFGS: 154 15:58:15 -538.464609 19.9518 BFGS: 155 15:58:16 -539.416854 20.4321 BFGS: 156 15:58:16 -540.368432 20.9153 BFGS: 157 15:58:16 -541.317925 21.4109 BFGS: 158 15:58:16 -542.266118 21.9113 BFGS: 159 15:58:16 -543.213159 22.4196 BFGS: 160 15:58:16 -544.157174 22.9422 BFGS: 161 15:58:16 -545.099645 23.4627 BFGS: 162 15:58:16 -546.040135 23.9777 BFGS: 163 15:58:16 -546.977107 24.5215 BFGS: 164 15:58:16 -547.913133 25.0623 BFGS: 165 15:58:17 -548.846163 25.6157 BFGS: 166 15:58:17 -549.776355 26.1732 BFGS: 167 15:58:17 -550.702927 26.7400 BFGS: 168 15:58:17 -551.626053 27.3131 BFGS: 169 15:58:17 -552.543895 27.9006 BFGS: 170 15:58:17 -553.458971 28.4838 BFGS: 171 15:58:17 -554.368759 29.0815 BFGS: 172 15:58:17 -555.274046 29.6817 BFGS: 173 15:58:17 -556.173672 30.2924 BFGS: 174 15:58:17 -557.067782 30.9079 BFGS: 175 15:58:17 -557.955012 31.5356 BFGS: 176 15:58:18 -558.836518 32.1622 BFGS: 177 15:58:18 -559.710674 32.8041 BFGS: 178 15:58:18 -560.578376 33.4548 BFGS: 179 15:58:18 -561.436311 34.1123 BFGS: 180 15:58:18 -562.286941 34.7591 BFGS: 181 15:58:18 -563.127831 35.4265 BFGS: 182 15:58:18 -563.954864 36.1116 BFGS: 183 15:58:18 -564.775113 36.7638 BFGS: 184 15:58:18 -565.581480 37.4554 BFGS: 185 15:58:18 -566.378988 38.1154 BFGS: 186 15:58:19 -567.161728 38.8104 BFGS: 187 15:58:19 -567.932198 39.4788 BFGS: 188 15:58:19 -568.684671 40.1989 BFGS: 189 15:58:19 -569.425760 40.8370 BFGS: 190 15:58:19 -570.142879 41.5860 BFGS: 191 15:58:19 -570.849090 42.1987 BFGS: 192 15:58:19 -571.525166 42.9921 BFGS: 193 15:58:19 -572.192637 43.5476 BFGS: 194 15:58:19 -572.821215 44.3985 BFGS: 195 15:58:19 -573.443009 44.8492 BFGS: 196 15:58:19 -574.014394 45.8145 BFGS: 197 15:58:19 -574.584414 46.1048 BFGS: 198 15:58:20 -575.091649 47.1995 BFGS: 199 15:58:20 -575.599087 47.3972 BFGS: 200 15:58:20 -576.044039 48.4812 BFGS: 201 15:58:20 -576.485138 48.7525 BFGS: 202 15:58:20 -576.877698 49.7466 BFGS: 203 15:58:20 -577.270579 50.1047 BFGS: 204 15:58:20 -577.645129 51.0357 BFGS: 205 15:58:20 -578.054948 51.4756 BFGS: 206 15:58:20 -578.513271 52.4144 BFGS: 207 15:58:20 -579.112790 52.9297 BFGS: 208 15:58:20 -579.749997 53.7244 BFGS: 209 15:58:21 -580.476645 54.1431 BFGS: 210 15:58:21 -581.297823 54.6524 BFGS: 211 15:58:21 -582.220273 54.9898 BFGS: 212 15:58:21 -583.219767 55.3576 BFGS: 213 15:58:21 -584.477306 55.4683 BFGS: 214 15:58:21 -586.053011 55.5163 BFGS: 215 15:58:21 -587.952705 55.2954 BFGS: 216 15:58:21 -590.159531 55.0400 BFGS: 217 15:58:21 -592.635529 54.6438 BFGS: 218 15:58:21 -595.344125 54.2697 BFGS: 219 15:58:21 -598.246440 53.8303 BFGS: 220 15:58:22 -601.304485 53.4460 BFGS: 221 15:58:22 -604.480079 53.0762 BFGS: 222 15:58:22 -607.737016 52.7614 BFGS: 223 15:58:22 -611.047979 52.5162 BFGS: 224 15:58:22 -614.375060 52.3290 BFGS: 225 15:58:22 -617.706061 52.2194 BFGS: 226 15:58:22 -621.023627 52.1375 BFGS: 227 15:58:22 -624.318691 52.0523 BFGS: 228 15:58:22 -627.573121 51.8517 BFGS: 229 15:58:23 -630.455379 51.4811 BFGS: 230 15:58:23 -632.750935 50.8533 BFGS: 231 15:58:23 -634.686467 50.0422 BFGS: 232 15:58:23 -636.343313 48.9823 BFGS: 233 15:58:23 -637.809348 47.8267 BFGS: 234 15:58:23 -639.078630 46.4448 BFGS: 235 15:58:23 -640.202695 45.0786 BFGS: 236 15:58:23 -641.143756 43.4526 BFGS: 237 15:58:23 -641.953421 42.0027 BFGS: 238 15:58:23 -642.585913 40.2391 BFGS: 239 15:58:24 -643.108850 38.8327 BFGS: 240 15:58:24 -643.485977 37.0026 BFGS: 241 15:58:24 -643.799149 35.7587 BFGS: 242 15:58:24 -644.052363 34.0379 BFGS: 243 15:58:24 -644.356180 33.0315 BFGS: 244 15:58:24 -644.769859 31.9118 BFGS: 245 15:58:24 -645.478163 31.7477 BFGS: 246 15:58:24 -646.544578 32.7851 BFGS: 247 15:58:24 -647.822804 36.4402 BFGS: 248 15:58:24 -648.652899 39.8822 BFGS: 249 15:58:25 -649.240593 42.6263 BFGS: 250 15:58:25 -649.749169 45.2122 BFGS: 251 15:58:25 -650.193265 47.9290 BFGS: 252 15:58:25 -650.595538 51.0271 BFGS: 253 15:58:25 -650.905168 52.2678 BFGS: 254 15:58:25 -651.476659 52.7186 BFGS: 255 15:58:25 -651.996704 52.0449 BFGS: 256 15:58:25 -652.386207 50.8635 BFGS: 257 15:58:25 -652.693039 49.6483 BFGS: 258 15:58:25 -652.944607 48.4181 BFGS: 259 15:58:26 -653.104195 48.0061 BFGS: 260 15:58:26 -653.256750 48.2909 BFGS: 261 15:58:26 -653.374846 49.2879 BFGS: 262 15:58:26 -653.448484 50.1836 BFGS: 263 15:58:26 -653.517042 50.7916 BFGS: 264 15:58:26 -653.596226 50.7557 BFGS: 265 15:58:26 -653.673114 49.9801 BFGS: 266 15:58:26 -653.713890 48.8535 BFGS: 267 15:58:26 -653.731230 48.2019 BFGS: 268 15:58:26 -653.738309 47.8119 BFGS: 269 15:58:27 -653.741392 47.6401 BFGS: 270 15:58:27 -653.742371 47.5413 BFGS: 271 15:58:27 -653.743835 47.4614 BFGS: 272 15:58:27 -653.745003 47.3986 BFGS: 273 15:58:27 -653.750491 47.2830 BFGS: 274 15:58:27 -653.762408 47.1097 BFGS: 275 15:58:27 -653.795991 46.8409 BFGS: 276 15:58:27 -653.881688 46.3850 BFGS: 277 15:58:27 -654.109157 45.5977 BFGS: 278 15:58:28 -654.703757 44.1494 BFGS: 279 15:58:28 -655.781003 42.3739 BFGS: 280 15:58:28 -657.397787 40.4496 BFGS: 281 15:58:28 -659.590065 38.3864 BFGS: 282 15:58:28 -662.291294 36.1842 BFGS: 283 15:58:28 -665.359603 33.9374 BFGS: 284 15:58:28 -668.789122 31.5676 BFGS: 285 15:58:28 -672.295365 29.2669 BFGS: 286 15:58:28 -676.212216 26.6622 BFGS: 287 15:58:28 -680.253592 24.1004 BFGS: 288 15:58:28 -684.445268 21.9983 BFGS: 289 15:58:29 -688.680829 19.6566 BFGS: 290 15:58:29 -693.067103 17.1468 BFGS: 291 15:58:29 -697.311090 13.9437 BFGS: 292 15:58:29 -701.281750 9.6857 BFGS: 293 15:58:29 -702.793615 6.7798 BFGS: 294 15:58:29 -703.850716 4.0912 BFGS: 295 15:58:29 -704.078728 2.4117 BFGS: 296 15:58:29 -704.171702 1.7535 BFGS: 297 15:58:29 -704.193404 1.3151 BFGS: 298 15:58:30 -704.216473 0.5186 BFGS: 299 15:58:30 -704.222474 0.2276 BFGS: 300 15:58:30 -704.224219 0.0724 BFGS: 301 15:58:30 -704.224422 0.0248 BFGS: 302 15:58:30 -704.224450 0.0219 BFGS: 303 15:58:30 -704.224456 0.0115 BFGS: 304 15:58:30 -704.224458 0.0020 BFGS: 305 15:58:30 -704.224458 0.0004 BFGS: 306 15:58:31 -704.224458 0.0001 BFGS: 307 15:58:31 -704.224458 0.0000 BFGS: 308 15:58:31 -704.224458 0.0000 BFGS: 309 15:58:31 -704.224458 0.0000 BFGS: 310 15:58:31 -704.224458 0.0000 BFGS: 311 15:58:31 -704.224458 0.0000 BFGS: 312 15:58:31 -704.224458 0.0000 BFGS: 313 15:58:31 -704.224458 0.0000 BFGS: 314 15:58:31 -704.224458 0.0000 Minimization converged after 314 steps. Maximum force component: 1.2307717363787179e-08 eV/Angstrom Maximum stress component: 2.666886555273453e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.90237588e-01] [6.66666667e-01 3.33333333e-01 3.23570921e-01] [3.33333333e-01 6.66666667e-01 6.56904254e-01] [0.00000000e+00 0.00000000e+00 1.30822267e-01] [6.66666667e-01 3.33333333e-01 4.64155600e-01] [3.33333333e-01 6.66666667e-01 7.97488933e-01] [1.93704530e-18 0.00000000e+00 4.18734212e-01] [6.66666667e-01 3.33333333e-01 7.52067545e-01] [3.33333333e-01 6.66666667e-01 8.54008784e-02] [0.00000000e+00 0.00000000e+00 5.59953219e-01] [6.66666667e-01 3.33333333e-01 8.93286553e-01] [3.33333333e-01 6.66666667e-01 2.26619886e-01] [0.00000000e+00 1.00000000e+00 8.45663265e-01] [6.66666667e-01 3.33333333e-01 1.78996598e-01] [3.33333333e-01 6.66666667e-01 5.12329932e-01] [0.00000000e+00 0.00000000e+00 6.00167433e-02] [6.66666667e-01 3.33333333e-01 3.93350077e-01] [3.33333333e-01 6.66666667e-01 7.26683410e-01] [0.00000000e+00 0.00000000e+00 2.03510150e-01] [6.66666667e-01 3.33333333e-01 5.36843483e-01] [3.33333333e-01 6.66666667e-01 8.70176817e-01] [0.00000000e+00 0.00000000e+00 4.87956040e-01] [6.66666667e-01 3.33333333e-01 8.21289373e-01] [3.33333333e-01 6.66666667e-01 1.54622707e-01] [0.00000000e+00 0.00000000e+00 6.34452233e-01] [6.66666667e-01 3.33333333e-01 9.67785567e-01] [3.33333333e-01 6.66666667e-01 3.01118900e-01] [0.00000000e+00 1.00000000e+00 9.18563717e-01] [6.66666667e-01 3.33333333e-01 2.51897050e-01] [3.33333333e-01 6.66666667e-01 5.85230383e-01]] cellpar = Cell([[2.952046047992945, 3.360958947713244e-17, -6.850987104047185e-16], [-1.4760230239964724, 2.5565468707033463, -7.47511363302714e-15], [-6.3390101824701085e-15, -1.0332000540498329e-13, 25.61910139986572]]) forces = [[-3.04534326e-24 -4.96361447e-23 1.23077174e-08] [-3.04533498e-24 -4.96361447e-23 1.23077174e-08] [-3.04532774e-24 -4.96361447e-23 1.23077174e-08] [ 3.74647459e-25 6.10644095e-24 -1.51414558e-09] [ 3.74649529e-25 6.10644095e-24 -1.51414558e-09] [ 3.74649529e-25 6.10644095e-24 -1.51414558e-09] [ 7.20858491e-25 1.17494762e-23 -2.91338212e-09] [ 7.20858491e-25 1.17494762e-23 -2.91338212e-09] [ 7.20852798e-25 1.17494762e-23 -2.91338212e-09] [-6.43587955e-25 -1.04884817e-23 2.60072525e-09] [-6.43587955e-25 -1.04884817e-23 2.60072525e-09] [-6.43587955e-25 -1.04884817e-23 2.60072525e-09] [-1.57893280e-24 -2.57351448e-23 6.38125484e-09] [-1.57893280e-24 -2.57351448e-23 6.38125484e-09] [-1.57893280e-24 -2.57351448e-23 6.38125484e-09] [ 2.48514850e-24 4.05054737e-23 -1.00436910e-08] [ 2.48515264e-24 4.05054737e-23 -1.00436910e-08] [ 2.48514850e-24 4.05054737e-23 -1.00436910e-08] [ 1.24516711e-24 2.02955615e-23 -5.03245001e-09] [ 1.24516090e-24 2.02955687e-23 -5.03245001e-09] [ 1.24514434e-24 2.02955687e-23 -5.03245001e-09] [-7.21559071e-25 -1.17608879e-23 2.91621351e-09] [-7.21567351e-25 -1.17608807e-23 2.91621351e-09] [-7.21567351e-25 -1.17608807e-23 2.91621351e-09] [ 1.39769927e-25 2.27755207e-24 -5.64746121e-10] [ 1.39761647e-25 2.27755924e-24 -5.64746121e-10] [ 1.39769927e-25 2.27755207e-24 -5.64746121e-10] [ 1.02372126e-24 1.66862786e-23 -4.13750200e-09] [ 1.02372126e-24 1.66862786e-23 -4.13750200e-09] [ 1.02373782e-24 1.66862786e-23 -4.13750200e-09]] stress = [-7.91804728e-11 -7.91804728e-11 2.66688656e-10 2.11514123e-24 -2.76182663e-24 2.10004510e-26] energy per atom = -23.4741485968018 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0