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 11:27:25 -404.069597 12.209009 BFGS: 1 11:27:25 -405.804103 11.870485 BFGS: 2 11:27:25 -407.538587 11.753187 BFGS: 3 11:27:25 -409.227195 11.522094 BFGS: 4 11:27:26 -410.894564 11.341459 BFGS: 5 11:27:26 -412.521650 11.105040 BFGS: 6 11:27:26 -414.122447 10.921093 BFGS: 7 11:27:27 -415.676710 10.685927 BFGS: 8 11:27:27 -417.197240 10.452478 BFGS: 9 11:27:27 -418.675544 10.184558 BFGS: 10 11:27:28 -420.116339 9.927230 BFGS: 11 11:27:28 -421.513847 9.646445 BFGS: 12 11:27:28 -422.867750 9.347330 BFGS: 13 11:27:28 -424.179108 9.062284 BFGS: 14 11:27:28 -425.438573 8.724477 BFGS: 15 11:27:29 -426.654238 8.426880 BFGS: 16 11:27:29 -427.812553 8.052220 BFGS: 17 11:27:29 -428.924705 7.738759 BFGS: 18 11:27:30 -429.975334 7.337187 BFGS: 19 11:27:31 -430.972678 6.976056 BFGS: 20 11:27:31 -431.913814 6.601922 BFGS: 21 11:27:31 -432.792302 6.171001 BFGS: 22 11:27:32 -433.616710 5.790262 BFGS: 23 11:27:32 -434.380885 5.373168 BFGS: 24 11:27:33 -435.078753 4.875631 BFGS: 25 11:27:33 -435.712055 4.452341 BFGS: 26 11:27:33 -436.271930 3.967358 BFGS: 27 11:27:33 -436.761791 3.480881 BFGS: 28 11:27:33 -437.177557 3.009801 BFGS: 29 11:27:34 -437.517519 2.423208 BFGS: 30 11:27:34 -437.784842 2.073548 BFGS: 31 11:27:34 -437.974176 1.290141 BFGS: 32 11:27:34 -438.095774 1.091406 BFGS: 33 11:27:34 -438.147108 0.315956 BFGS: 34 11:27:35 -438.152855 0.315133 BFGS: 35 11:27:35 -438.156717 0.302252 BFGS: 36 11:27:35 -438.164048 0.272050 BFGS: 37 11:27:35 -438.190833 0.853908 BFGS: 38 11:27:36 -438.217046 1.476385 BFGS: 39 11:27:36 -438.297409 1.133911 BFGS: 40 11:27:37 -438.368173 1.602709 BFGS: 41 11:27:37 -438.439153 2.040171 BFGS: 42 11:27:38 -438.519150 2.292742 BFGS: 43 11:27:38 -438.611087 2.418511 BFGS: 44 11:27:38 -438.717087 2.459389 BFGS: 45 11:27:39 -438.837411 2.450065 BFGS: 46 11:27:39 -438.971619 2.408780 BFGS: 47 11:27:39 -439.118973 2.347567 BFGS: 48 11:27:39 -439.278755 2.498647 BFGS: 49 11:27:40 -439.450374 2.656050 BFGS: 50 11:27:40 -439.633389 2.810749 BFGS: 51 11:27:41 -439.827491 2.964181 BFGS: 52 11:27:41 -440.032600 3.125465 BFGS: 53 11:27:41 -440.248115 3.275084 BFGS: 54 11:27:42 -440.475083 3.438330 BFGS: 55 11:27:42 -440.712233 3.591635 BFGS: 56 11:27:42 -440.960927 3.758130 BFGS: 57 11:27:43 -441.219809 3.914692 BFGS: 58 11:27:43 -441.490253 4.077316 BFGS: 59 11:27:44 -441.771653 4.242302 BFGS: 60 11:27:44 -442.070303 4.425759 BFGS: 61 11:27:44 -442.375110 4.593651 BFGS: 62 11:27:45 -442.691529 4.766446 BFGS: 63 11:27:45 -443.019366 4.942276 BFGS: 64 11:27:45 -443.358808 5.121146 BFGS: 65 11:27:46 -443.710065 5.320402 BFGS: 66 11:27:46 -444.072790 5.500766 BFGS: 67 11:27:46 -444.449222 5.690145 BFGS: 68 11:27:47 -444.838177 5.899941 BFGS: 69 11:27:47 -445.238703 6.092204 BFGS: 70 11:27:47 -445.654035 6.291338 BFGS: 71 11:27:48 -446.083764 6.497652 BFGS: 72 11:27:48 -446.525785 6.704674 BFGS: 73 11:27:48 -446.981813 6.915260 BFGS: 74 11:27:49 -447.453675 7.132937 BFGS: 75 11:27:49 -447.940887 7.364766 BFGS: 76 11:27:49 -448.443392 7.593379 BFGS: 77 11:27:50 -448.962002 7.825266 BFGS: 78 11:27:50 -449.499669 8.075712 BFGS: 79 11:27:51 -450.053618 8.320445 BFGS: 80 11:27:51 -450.628149 8.574510 BFGS: 81 11:27:51 -451.224361 8.846357 BFGS: 82 11:27:51 -451.843034 9.117964 BFGS: 83 11:27:51 -452.488764 9.401718 BFGS: 84 11:27:51 -453.164540 9.698016 BFGS: 85 11:27:51 -453.875655 10.009691 BFGS: 86 11:27:51 -454.629439 10.340076 BFGS: 87 11:27:51 -455.436669 10.701993 BFGS: 88 11:27:52 -456.312066 11.084822 BFGS: 89 11:27:52 -457.272480 11.499950 BFGS: 90 11:27:52 -458.340304 11.956002 BFGS: 91 11:27:52 -459.535486 12.447075 BFGS: 92 11:27:52 -460.874729 12.969784 BFGS: 93 11:27:53 -462.375607 13.532042 BFGS: 94 11:27:53 -464.056277 14.097996 BFGS: 95 11:27:53 -465.928492 14.661189 BFGS: 96 11:27:53 -468.009876 15.220706 BFGS: 97 11:27:53 -470.303342 15.773294 BFGS: 98 11:27:54 -472.781720 16.299489 BFGS: 99 11:27:54 -475.147116 16.852268 BFGS: 100 11:27:54 -477.467691 17.236643 BFGS: 101 11:27:55 -479.564768 17.462437 BFGS: 102 11:27:55 -481.432433 17.601953 BFGS: 103 11:27:55 -483.093176 17.691587 BFGS: 104 11:27:55 -484.596321 17.763236 BFGS: 105 11:27:55 -485.987441 17.832960 BFGS: 106 11:27:56 -487.303112 17.923062 BFGS: 107 11:27:56 -488.573424 18.000139 BFGS: 108 11:27:56 -489.813629 18.085322 BFGS: 109 11:27:56 -491.036064 18.157358 BFGS: 110 11:27:56 -492.248713 18.226223 BFGS: 111 11:27:56 -493.453882 18.294576 BFGS: 112 11:27:56 -494.650663 18.345058 BFGS: 113 11:27:57 -495.840879 18.406826 BFGS: 114 11:27:57 -497.020181 18.441249 BFGS: 115 11:27:57 -498.193306 18.482649 BFGS: 116 11:27:57 -499.357639 18.498163 BFGS: 117 11:27:57 -500.512302 18.519850 BFGS: 118 11:27:57 -501.656312 18.515314 BFGS: 119 11:27:57 -502.788511 18.501370 BFGS: 120 11:27:58 -503.909085 18.477839 BFGS: 121 11:27:58 -505.019246 18.444627 BFGS: 122 11:27:58 -506.121126 18.401525 BFGS: 123 11:27:58 -507.217288 18.348050 BFGS: 124 11:27:58 -508.310013 18.283411 BFGS: 125 11:27:58 -509.400720 18.206654 BFGS: 126 11:27:59 -510.489830 18.116888 BFGS: 127 11:27:59 -511.577474 18.029195 BFGS: 128 11:27:59 -512.662073 17.912265 BFGS: 129 11:27:59 -513.742085 17.780621 BFGS: 130 11:27:59 -514.816191 17.635105 BFGS: 131 11:27:59 -515.882997 17.487641 BFGS: 132 11:28:00 -516.939488 17.318158 BFGS: 133 11:28:00 -517.986467 17.141595 BFGS: 134 11:28:00 -519.023039 16.962048 BFGS: 135 11:28:00 -520.049295 16.772180 BFGS: 136 11:28:01 -521.064757 16.586652 BFGS: 137 11:28:01 -522.067967 16.389260 BFGS: 138 11:28:02 -523.064468 16.224938 BFGS: 139 11:28:02 -524.053643 16.032838 BFGS: 140 11:28:02 -525.035430 15.842615 BFGS: 141 11:28:02 -526.010394 15.654976 BFGS: 142 11:28:03 -526.979771 15.470395 BFGS: 143 11:28:03 -527.945133 15.290990 BFGS: 144 11:28:04 -528.905245 15.478580 BFGS: 145 11:28:04 -529.863258 15.906746 BFGS: 146 11:28:04 -530.820128 16.334214 BFGS: 147 11:28:04 -531.777004 16.767341 BFGS: 148 11:28:05 -532.733886 17.204609 BFGS: 149 11:28:05 -533.690469 17.647461 BFGS: 150 11:28:05 -534.646650 18.095992 BFGS: 151 11:28:05 -535.602291 18.550507 BFGS: 152 11:28:06 -536.557257 19.011202 BFGS: 153 11:28:06 -537.511411 19.478260 BFGS: 154 11:28:06 -538.464609 19.951838 BFGS: 155 11:28:07 -539.416854 20.432077 BFGS: 156 11:28:07 -540.368432 20.915342 BFGS: 157 11:28:07 -541.317925 21.410904 BFGS: 158 11:28:08 -542.266118 21.911333 BFGS: 159 11:28:08 -543.213159 22.419605 BFGS: 160 11:28:08 -544.157174 22.942156 BFGS: 161 11:28:09 -545.099645 23.462697 BFGS: 162 11:28:09 -546.040135 23.977666 BFGS: 163 11:28:09 -546.977107 24.521503 BFGS: 164 11:28:10 -547.913133 25.062253 BFGS: 165 11:28:10 -548.846163 25.615657 BFGS: 166 11:28:10 -549.776355 26.173192 BFGS: 167 11:28:10 -550.702927 26.739970 BFGS: 168 11:28:11 -551.626053 27.313087 BFGS: 169 11:28:11 -552.543895 27.900643 BFGS: 170 11:28:11 -553.458971 28.483750 BFGS: 171 11:28:12 -554.368759 29.081490 BFGS: 172 11:28:12 -555.274046 29.681723 BFGS: 173 11:28:12 -556.173672 30.292446 BFGS: 174 11:28:12 -557.067782 30.907869 BFGS: 175 11:28:13 -557.955012 31.535577 BFGS: 176 11:28:13 -558.836518 32.162245 BFGS: 177 11:28:13 -559.710674 32.804052 BFGS: 178 11:28:13 -560.578376 33.454832 BFGS: 179 11:28:14 -561.436311 34.112302 BFGS: 180 11:28:14 -562.286941 34.759101 BFGS: 181 11:28:14 -563.127831 35.426502 BFGS: 182 11:28:14 -563.954864 36.111550 BFGS: 183 11:28:15 -564.775113 36.763818 BFGS: 184 11:28:15 -565.581480 37.455427 BFGS: 185 11:28:15 -566.378988 38.115439 BFGS: 186 11:28:15 -567.161728 38.810398 BFGS: 187 11:28:16 -567.932198 39.478798 BFGS: 188 11:28:16 -568.684671 40.198874 BFGS: 189 11:28:16 -569.425760 40.836968 BFGS: 190 11:28:16 -570.142879 41.586046 BFGS: 191 11:28:16 -570.849090 42.198670 BFGS: 192 11:28:17 -571.525166 42.992129 BFGS: 193 11:28:17 -572.192637 43.547587 BFGS: 194 11:28:17 -572.821215 44.398505 BFGS: 195 11:28:17 -573.443009 44.849172 BFGS: 196 11:28:17 -574.014394 45.814508 BFGS: 197 11:28:18 -574.584414 46.104808 BFGS: 198 11:28:18 -575.091649 47.199479 BFGS: 199 11:28:18 -575.599087 47.397153 BFGS: 200 11:28:18 -576.044039 48.481226 BFGS: 201 11:28:18 -576.485138 48.752523 BFGS: 202 11:28:19 -576.877698 49.746630 BFGS: 203 11:28:19 -577.270579 50.104665 BFGS: 204 11:28:19 -577.645129 51.035745 BFGS: 205 11:28:20 -578.054948 51.475593 BFGS: 206 11:28:20 -578.513271 52.414383 BFGS: 207 11:28:20 -579.112790 52.929744 BFGS: 208 11:28:20 -579.749997 53.724394 BFGS: 209 11:28:21 -580.476645 54.143137 BFGS: 210 11:28:21 -581.297823 54.652438 BFGS: 211 11:28:21 -582.220273 54.989794 BFGS: 212 11:28:21 -583.219767 55.357607 BFGS: 213 11:28:21 -584.477306 55.468269 BFGS: 214 11:28:21 -586.053011 55.516348 BFGS: 215 11:28:22 -587.952705 55.295361 BFGS: 216 11:28:22 -590.159531 55.040039 BFGS: 217 11:28:22 -592.635529 54.643841 BFGS: 218 11:28:22 -595.344125 54.269743 BFGS: 219 11:28:22 -598.246440 53.830313 BFGS: 220 11:28:23 -601.304485 53.445986 BFGS: 221 11:28:23 -604.480079 53.076200 BFGS: 222 11:28:23 -607.737016 52.761430 BFGS: 223 11:28:23 -611.047979 52.516240 BFGS: 224 11:28:24 -614.375060 52.329000 BFGS: 225 11:28:24 -617.706061 52.219381 BFGS: 226 11:28:24 -621.023627 52.137483 BFGS: 227 11:28:25 -624.318691 52.052259 BFGS: 228 11:28:25 -627.573121 51.851745 BFGS: 229 11:28:25 -630.455379 51.481080 BFGS: 230 11:28:26 -632.750935 50.853300 BFGS: 231 11:28:26 -634.686467 50.042239 BFGS: 232 11:28:26 -636.343313 48.982263 BFGS: 233 11:28:26 -637.809348 47.826673 BFGS: 234 11:28:27 -639.078630 46.444767 BFGS: 235 11:28:27 -640.202695 45.078635 BFGS: 236 11:28:27 -641.143756 43.452607 BFGS: 237 11:28:27 -641.953421 42.002702 BFGS: 238 11:28:27 -642.585913 40.239091 BFGS: 239 11:28:28 -643.108850 38.832746 BFGS: 240 11:28:28 -643.485977 37.002593 BFGS: 241 11:28:28 -643.799149 35.758678 BFGS: 242 11:28:28 -644.052363 34.037865 BFGS: 243 11:28:29 -644.356180 33.031511 BFGS: 244 11:28:29 -644.769859 31.911798 BFGS: 245 11:28:29 -645.478163 31.747716 BFGS: 246 11:28:29 -646.544578 32.785147 BFGS: 247 11:28:29 -647.822804 36.440241 BFGS: 248 11:28:29 -648.652899 39.882180 BFGS: 249 11:28:29 -649.240593 42.626303 BFGS: 250 11:28:29 -649.749169 45.212190 BFGS: 251 11:28:29 -650.193265 47.928973 BFGS: 252 11:28:30 -650.595538 51.027088 BFGS: 253 11:28:30 -650.905168 52.267769 BFGS: 254 11:28:30 -651.476659 52.718621 BFGS: 255 11:28:30 -651.996704 52.044945 BFGS: 256 11:28:30 -652.386207 50.863521 BFGS: 257 11:28:30 -652.693039 49.648253 BFGS: 258 11:28:30 -652.944607 48.418112 BFGS: 259 11:28:30 -653.104195 48.006070 BFGS: 260 11:28:30 -653.256750 48.290944 BFGS: 261 11:28:30 -653.374846 49.287917 BFGS: 262 11:28:30 -653.448484 50.183641 BFGS: 263 11:28:30 -653.517042 50.791647 BFGS: 264 11:28:31 -653.596226 50.755692 BFGS: 265 11:28:31 -653.673114 49.980102 BFGS: 266 11:28:31 -653.713890 48.853547 BFGS: 267 11:28:31 -653.731230 48.201914 BFGS: 268 11:28:31 -653.738309 47.811933 BFGS: 269 11:28:31 -653.741392 47.640053 BFGS: 270 11:28:31 -653.742371 47.541321 BFGS: 271 11:28:31 -653.743835 47.461406 BFGS: 272 11:28:31 -653.745003 47.398561 BFGS: 273 11:28:31 -653.750491 47.283002 BFGS: 274 11:28:31 -653.762408 47.109689 BFGS: 275 11:28:31 -653.795991 46.840916 BFGS: 276 11:28:31 -653.881688 46.384993 BFGS: 277 11:28:31 -654.109157 45.597677 BFGS: 278 11:28:31 -654.703757 44.149433 BFGS: 279 11:28:31 -655.781003 42.373900 BFGS: 280 11:28:31 -657.397787 40.449553 BFGS: 281 11:28:32 -659.590065 38.386409 BFGS: 282 11:28:32 -662.291294 36.184169 BFGS: 283 11:28:32 -665.359603 33.937414 BFGS: 284 11:28:32 -668.789122 31.567596 BFGS: 285 11:28:32 -672.295365 29.266926 BFGS: 286 11:28:32 -676.212216 26.662223 BFGS: 287 11:28:32 -680.253592 24.100376 BFGS: 288 11:28:32 -684.445268 21.998265 BFGS: 289 11:28:32 -688.680829 19.656554 BFGS: 290 11:28:32 -693.067103 17.146808 BFGS: 291 11:28:33 -697.311090 13.943726 BFGS: 292 11:28:33 -701.281750 9.685713 BFGS: 293 11:28:33 -702.793615 6.779756 BFGS: 294 11:28:33 -703.850716 4.091197 BFGS: 295 11:28:33 -704.078728 2.411676 BFGS: 296 11:28:33 -704.171702 1.753544 BFGS: 297 11:28:33 -704.193404 1.315136 BFGS: 298 11:28:33 -704.216473 0.518599 BFGS: 299 11:28:33 -704.222474 0.227570 BFGS: 300 11:28:33 -704.224219 0.072384 BFGS: 301 11:28:34 -704.224422 0.024773 BFGS: 302 11:28:34 -704.224450 0.021936 BFGS: 303 11:28:34 -704.224456 0.011539 BFGS: 304 11:28:34 -704.224458 0.001997 BFGS: 305 11:28:34 -704.224458 0.000408 BFGS: 306 11:28:34 -704.224458 0.000100 BFGS: 307 11:28:34 -704.224458 0.000036 BFGS: 308 11:28:34 -704.224458 0.000010 BFGS: 309 11:28:34 -704.224458 0.000004 BFGS: 310 11:28:34 -704.224458 0.000001 BFGS: 311 11:28:34 -704.224458 0.000000 BFGS: 312 11:28:34 -704.224458 0.000000 BFGS: 313 11:28:34 -704.224458 0.000000 BFGS: 314 11:28:34 -704.224458 0.000000 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