element(s): ['Fe', 'P'] AFLOW prototype label: AB4_mP30_14_ae_6e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.645', '1.7990713', '0.92327011', '143.2042', '0.13988098', '0.83071461', '0.75921487', '0.20011901', '0.053247469', '0.44972114', '0.34931003', '0.89277599', '0.2032624', '0.26449398', '0.11401909', '0.066897432', '0.36996682', '0.55512994', '0.29832254', '0.92445868', '0.72575535', '0.78924156', '0.49474961', '0.71815058', '0.02681216'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.86011902 0.83071461 0.38066611] [0.79988099 0.05324747 0.75039787] [0.65068997 0.89277599 0.14604763] [0.73550602 0.11401909 0.19759655] [0.63003318 0.55512994 0.07164428] [0.07554132 0.72575535 0.13521712] [0.50525039 0.71815058 0.46793745]] spacegroup = 14 cell = [[4.6739, 0, 0], [0, 13.7539, 0], [1.4142437583963, 0, 6.9152675401489]] ========================================= Step Time Energy fmax BFGS: 0 12:47:59 -383.194347 18.921383 BFGS: 1 12:47:59 -392.157511 10.700326 BFGS: 2 12:47:59 -397.359576 9.827532 BFGS: 3 12:47:59 -400.164240 9.665030 BFGS: 4 12:48:00 -402.156315 9.414831 BFGS: 5 12:48:00 -403.827840 9.154442 BFGS: 6 12:48:00 -405.328260 8.900909 BFGS: 7 12:48:01 -406.724742 8.632187 BFGS: 8 12:48:01 -408.055892 8.370273 BFGS: 9 12:48:01 -409.341921 8.103568 BFGS: 10 12:48:02 -410.594875 7.830057 BFGS: 11 12:48:02 -411.835234 7.568206 BFGS: 12 12:48:02 -413.068820 7.294071 BFGS: 13 12:48:03 -414.313981 7.033418 BFGS: 14 12:48:03 -415.573216 6.776881 BFGS: 15 12:48:03 -416.844210 6.512153 BFGS: 16 12:48:04 -418.071800 6.207883 BFGS: 17 12:48:04 -419.102193 5.893619 BFGS: 18 12:48:04 -420.161608 5.587961 BFGS: 19 12:48:05 -421.167418 5.231081 BFGS: 20 12:48:05 -422.170461 4.904431 BFGS: 21 12:48:06 -423.178067 4.547061 BFGS: 22 12:48:06 -424.198849 4.168053 BFGS: 23 12:48:06 -425.222997 3.823297 BFGS: 24 12:48:07 -426.253580 3.564879 BFGS: 25 12:48:07 -427.171795 3.994609 BFGS: 26 12:48:07 -429.123075 4.570787 BFGS: 27 12:48:08 -431.991302 5.240516 BFGS: 28 12:48:08 -435.995011 6.346667 BFGS: 29 12:48:08 -440.519242 9.366471 BFGS: 30 12:48:09 -443.355154 18.356040 BFGS: 31 12:48:09 -450.520500 15.569588 BFGS: 32 12:48:10 -457.951689 14.944698 BFGS: 33 12:48:10 -466.284324 14.056932 BFGS: 34 12:48:10 -475.333096 13.828396 BFGS: 35 12:48:11 -485.382241 13.510925 BFGS: 36 12:48:11 -495.531402 13.597615 BFGS: 37 12:48:11 -505.462972 13.573743 BFGS: 38 12:48:12 -514.658417 13.574234 BFGS: 39 12:48:12 -524.627754 13.522690 BFGS: 40 12:48:12 -531.789276 14.203643 BFGS: 41 12:48:13 -537.909592 14.696742 BFGS: 42 12:48:13 -542.814733 15.015652 BFGS: 43 12:48:13 -546.963667 15.241722 BFGS: 44 12:48:14 -550.665736 15.417802 BFGS: 45 12:48:14 -554.047315 15.543955 BFGS: 46 12:48:14 -557.198262 15.636009 BFGS: 47 12:48:15 -560.167610 15.698969 BFGS: 48 12:48:15 -563.000231 15.752876 BFGS: 49 12:48:15 -565.694729 15.776675 BFGS: 50 12:48:16 -568.315838 15.796315 BFGS: 51 12:48:16 -570.923671 15.811857 BFGS: 52 12:48:16 -573.624976 15.845389 BFGS: 53 12:48:17 -576.669612 15.942333 BFGS: 54 12:48:17 -581.256767 16.308222 BFGS: 55 12:48:17 -584.340585 16.371652 BFGS: 56 12:48:18 -587.503056 16.452393 BFGS: 57 12:48:18 -590.774846 16.527265 BFGS: 58 12:48:18 -594.149915 16.614402 BFGS: 59 12:48:19 -597.618519 16.694216 BFGS: 60 12:48:19 -601.165031 16.775851 BFGS: 61 12:48:19 -604.764192 16.838027 BFGS: 62 12:48:20 -608.408284 16.894318 BFGS: 63 12:48:20 -612.085302 16.923193 BFGS: 64 12:48:20 -615.810981 16.945045 BFGS: 65 12:48:21 -619.572366 16.943231 BFGS: 66 12:48:21 -623.398567 16.934233 BFGS: 67 12:48:21 -627.290702 16.895644 BFGS: 68 12:48:22 -631.286442 16.850086 BFGS: 69 12:48:22 -635.383371 16.781799 BFGS: 70 12:48:23 -639.658621 16.722271 BFGS: 71 12:48:23 -643.959919 16.637086 BFGS: 72 12:48:23 -648.237187 16.594574 BFGS: 73 12:48:24 -652.379868 16.498123 BFGS: 74 12:48:24 -656.494974 16.466891 BFGS: 75 12:48:24 -660.458895 16.355880 BFGS: 76 12:48:25 -664.375270 16.287243 BFGS: 77 12:48:25 -668.145966 16.103255 BFGS: 78 12:48:25 -671.813452 15.900772 BFGS: 79 12:48:26 -675.316078 15.592581 BFGS: 80 12:48:26 -678.644990 15.637685 BFGS: 81 12:48:26 -681.786116 15.847479 BFGS: 82 12:48:27 -684.715278 16.250126 BFGS: 83 12:48:27 -687.497134 16.668934 BFGS: 84 12:48:28 -690.101474 17.007330 BFGS: 85 12:48:28 -692.632386 17.397198 BFGS: 86 12:48:28 -695.018435 17.653939 BFGS: 87 12:48:29 -697.388102 18.011790 BFGS: 88 12:48:29 -699.650979 18.224206 BFGS: 89 12:48:29 -701.901213 18.501091 BFGS: 90 12:48:30 -704.085172 18.689898 BFGS: 91 12:48:30 -706.240119 18.891276 BFGS: 92 12:48:30 -708.341666 19.052237 BFGS: 93 12:48:31 -710.399449 19.210526 BFGS: 94 12:48:31 -712.403095 19.365827 BFGS: 95 12:48:32 -714.354711 19.515865 BFGS: 96 12:48:32 -716.255546 19.693490 BFGS: 97 12:48:32 -718.107570 19.834598 BFGS: 98 12:48:33 -719.913958 20.007377 BFGS: 99 12:48:33 -721.682017 20.095075 BFGS: 100 12:48:33 -723.413213 20.221226 BFGS: 101 12:48:34 -725.112303 20.233874 BFGS: 102 12:48:34 -726.779328 20.290042 BFGS: 103 12:48:35 -728.418076 20.237166 BFGS: 104 12:48:35 -730.033649 20.217666 BFGS: 105 12:48:35 -731.625458 20.121926 BFGS: 106 12:48:36 -733.195323 20.036023 BFGS: 107 12:48:36 -734.748228 19.905256 BFGS: 108 12:48:36 -736.295669 19.782958 BFGS: 109 12:48:37 -737.849624 19.636762 BFGS: 110 12:48:37 -739.427425 19.504541 BFGS: 111 12:48:38 -741.048051 19.369195 BFGS: 112 12:48:38 -742.741271 19.263343 BFGS: 113 12:48:38 -744.548482 19.171896 BFGS: 114 12:48:39 -746.536859 19.147766 BFGS: 115 12:48:39 -748.804693 19.173515 BFGS: 116 12:48:39 -751.217506 19.274209 BFGS: 117 12:48:40 -753.501152 19.290061 BFGS: 118 12:48:40 -755.743949 19.269215 BFGS: 119 12:48:41 -757.948391 19.112278 BFGS: 120 12:48:41 -760.143282 18.957158 BFGS: 121 12:48:41 -762.315304 18.633531 BFGS: 122 12:48:42 -764.515091 18.364458 BFGS: 123 12:48:42 -766.694286 17.839773 BFGS: 124 12:48:43 -768.916860 17.495950 BFGS: 125 12:48:43 -771.073525 17.772612 BFGS: 126 12:48:43 -773.261285 18.227835 BFGS: 127 12:48:44 -775.346307 18.459638 BFGS: 128 12:48:44 -777.427853 18.898681 BFGS: 129 12:48:44 -779.433436 18.922792 BFGS: 130 12:48:45 -781.397343 19.444637 BFGS: 131 12:48:45 -783.346094 19.064354 BFGS: 132 12:48:46 -785.211921 19.772879 BFGS: 133 12:48:46 -787.098104 19.250986 BFGS: 134 12:48:46 -788.902047 19.665778 BFGS: 135 12:48:47 -790.712324 19.358716 BFGS: 136 12:48:47 -792.476352 19.553187 BFGS: 137 12:48:48 -794.237786 19.296998 BFGS: 138 12:48:48 -795.962545 19.494800 BFGS: 139 12:48:49 -797.684430 19.189929 BFGS: 140 12:48:49 -799.368568 19.486005 BFGS: 141 12:48:49 -801.058301 19.362361 BFGS: 142 12:48:50 -802.730849 19.436261 BFGS: 143 12:48:50 -804.434678 19.736547 BFGS: 144 12:48:51 -806.179346 19.616014 BFGS: 145 12:48:51 -807.985635 20.202332 BFGS: 146 12:48:52 -809.839263 20.059267 BFGS: 147 12:48:52 -811.850879 20.568134 BFGS: 148 12:48:52 -813.899410 20.617911 BFGS: 149 12:48:53 -815.928909 20.715676 BFGS: 150 12:48:53 -817.947368 20.793105 BFGS: 151 12:48:54 -819.939650 20.484400 BFGS: 152 12:48:54 -821.932876 20.480236 BFGS: 153 12:48:55 -823.919126 19.831434 BFGS: 154 12:48:55 -825.911324 19.753465 BFGS: 155 12:48:56 -827.899055 18.915907 BFGS: 156 12:48:56 -829.892439 18.715162 BFGS: 157 12:48:57 -831.880671 17.900676 BFGS: 158 12:48:57 -833.868645 17.484012 BFGS: 159 12:48:57 -835.848865 16.719119 BFGS: 160 12:48:58 -837.818352 15.939712 BFGS: 161 12:48:58 -839.779216 14.970650 BFGS: 162 12:48:59 -841.539917 13.716683 BFGS: 163 12:48:59 -842.829993 12.758304 BFGS: 164 12:49:00 -843.963657 11.827475 BFGS: 165 12:49:00 -844.901202 10.947966 BFGS: 166 12:49:00 -845.828102 10.230512 BFGS: 167 12:49:01 -846.679572 9.566758 BFGS: 168 12:49:01 -847.483848 8.964310 BFGS: 169 12:49:02 -848.276762 8.501162 BFGS: 170 12:49:02 -849.072345 8.038726 BFGS: 171 12:49:03 -849.893045 7.708135 BFGS: 172 12:49:03 -850.762790 7.754181 BFGS: 173 12:49:03 -851.679905 7.994485 BFGS: 174 12:49:04 -852.655657 8.258213 BFGS: 175 12:49:04 -853.671625 8.496876 BFGS: 176 12:49:05 -854.725986 8.679930 BFGS: 177 12:49:05 -855.800138 9.011404 BFGS: 178 12:49:06 -856.890664 9.510526 BFGS: 179 12:49:06 -857.988223 9.895625 BFGS: 180 12:49:07 -859.108762 10.136220 BFGS: 181 12:49:07 -860.315003 10.158958 BFGS: 182 12:49:07 -861.681983 9.920972 BFGS: 183 12:49:08 -862.930298 10.289825 BFGS: 184 12:49:08 -864.347683 10.572046 BFGS: 185 12:49:09 -865.926758 10.449088 BFGS: 186 12:49:09 -867.181333 10.091968 BFGS: 187 12:49:10 -868.217386 9.660268 BFGS: 188 12:49:10 -869.152241 9.732196 BFGS: 189 12:49:11 -870.026967 9.816672 BFGS: 190 12:49:11 -870.861809 9.878818 BFGS: 191 12:49:11 -871.663025 9.870109 BFGS: 192 12:49:12 -872.434705 9.844202 BFGS: 193 12:49:12 -873.178970 9.754509 BFGS: 194 12:49:13 -873.896265 9.653292 BFGS: 195 12:49:13 -874.586907 9.490409 BFGS: 196 12:49:14 -875.250795 9.319067 BFGS: 197 12:49:14 -875.887393 9.085186 BFGS: 198 12:49:15 -876.496380 8.845540 BFGS: 199 12:49:15 -877.077368 8.535774 BFGS: 200 12:49:15 -877.629707 8.226298 BFGS: 201 12:49:16 -878.152282 7.822381 BFGS: 202 12:49:16 -878.644507 7.440546 BFGS: 203 12:49:17 -879.106729 6.925448 BFGS: 204 12:49:17 -879.537204 6.476050 BFGS: 205 12:49:18 -879.937222 5.775623 BFGS: 206 12:49:19 -880.304371 5.261879 BFGS: 207 12:49:19 -880.647412 4.185471 BFGS: 208 12:49:20 -880.964009 4.276387 BFGS: 209 12:49:20 -881.224455 4.033624 BFGS: 210 12:49:21 -881.594690 3.157567 BFGS: 211 12:49:21 -881.898438 2.769047 BFGS: 212 12:49:22 -882.110884 2.950145 BFGS: 213 12:49:22 -882.300212 3.070938 BFGS: 214 12:49:23 -882.484556 3.013222 BFGS: 215 12:49:23 -882.647557 2.771009 BFGS: 216 12:49:23 -882.807568 2.322975 BFGS: 217 12:49:24 -882.984993 1.643157 BFGS: 218 12:49:24 -883.154889 2.078269 BFGS: 219 12:49:25 -883.237116 1.879329 BFGS: 220 12:49:25 -883.289026 2.404819 BFGS: 221 12:49:26 -883.339804 2.367722 BFGS: 222 12:49:26 -883.431594 2.389878 BFGS: 223 12:49:27 -883.519266 2.482525 BFGS: 224 12:49:27 -883.607857 2.602094 BFGS: 225 12:49:28 -883.699640 2.709142 BFGS: 226 12:49:28 -883.787776 2.829900 BFGS: 227 12:49:29 -883.874538 2.969362 BFGS: 228 12:49:29 -884.204246 3.064059 BFGS: 229 12:49:30 -884.389449 3.198277 BFGS: 230 12:49:31 -884.536950 3.363906 BFGS: 231 12:49:31 -885.013179 3.561305 BFGS: 232 12:49:32 -885.382942 3.704761 BFGS: 233 12:49:32 -885.702774 4.595489 BFGS: 234 12:49:33 -885.976475 4.717237 BFGS: 235 12:49:33 -886.407395 5.274350 BFGS: 236 12:49:34 -886.823541 5.927372 BFGS: 237 12:49:34 -887.135366 5.810888 BFGS: 238 12:49:35 -887.338466 5.425563 BFGS: 239 12:49:36 -887.496963 4.444747 BFGS: 240 12:49:36 -887.585055 3.575724 BFGS: 241 12:49:37 -887.647981 2.773839 BFGS: 242 12:49:37 -887.765808 2.309808 BFGS: 243 12:49:38 -887.865863 2.391372 BFGS: 244 12:49:38 -887.961858 2.396778 BFGS: 245 12:49:39 -888.055279 2.375161 BFGS: 246 12:49:40 -888.146250 2.324312 BFGS: 247 12:49:40 -888.234135 2.299595 BFGS: 248 12:49:41 -888.318203 2.276502 BFGS: 249 12:49:41 -888.397774 2.252126 BFGS: 250 12:49:42 -888.472742 2.228329 BFGS: 251 12:49:42 -888.543154 2.210183 BFGS: 252 12:49:43 -888.608951 2.199583 BFGS: 253 12:49:44 -888.670719 2.192819 BFGS: 254 12:49:44 -888.729486 2.258358 BFGS: 255 12:49:45 -888.785222 2.387765 BFGS: 256 12:49:45 -888.834398 2.498228 BFGS: 257 12:49:46 -888.881192 2.580805 BFGS: 258 12:49:46 -888.926676 2.644519 BFGS: 259 12:49:47 -888.972812 2.677250 BFGS: 260 12:49:47 -889.019057 2.687619 BFGS: 261 12:49:48 -889.066221 2.665364 BFGS: 262 12:49:48 -889.113290 2.622228 BFGS: 263 12:49:49 -889.160151 2.546868 BFGS: 264 12:49:49 -889.205917 2.453522 BFGS: 265 12:49:50 -889.250326 2.325985 BFGS: 266 12:49:50 -889.292231 2.182600 BFGS: 267 12:49:51 -889.331514 2.005085 BFGS: 268 12:49:51 -889.367068 1.817105 BFGS: 269 12:49:52 -889.399164 1.597539 BFGS: 270 12:49:52 -889.427249 1.465826 BFGS: 271 12:49:53 -889.452342 1.336545 BFGS: 272 12:49:54 -889.475221 1.226552 BFGS: 273 12:49:54 -889.498889 1.092010 BFGS: 274 12:49:55 -889.527050 0.980717 BFGS: 275 12:49:55 -889.565925 0.867447 BFGS: 276 12:49:56 -889.612443 0.792025 BFGS: 277 12:49:56 -889.659783 0.835165 BFGS: 278 12:49:57 -889.706922 0.848051 BFGS: 279 12:49:58 -889.751054 0.785696 BFGS: 280 12:49:58 -889.789217 0.694120 BFGS: 281 12:49:59 -889.818908 0.507624 BFGS: 282 12:49:59 -889.836087 0.330652 BFGS: 283 12:50:00 -889.842567 0.249388 BFGS: 284 12:50:00 -889.847120 0.150364 BFGS: 285 12:50:01 -889.847951 0.073653 BFGS: 286 12:50:02 -889.848216 0.030545 BFGS: 287 12:50:02 -889.848272 0.017087 BFGS: 288 12:50:03 -889.848289 0.010754 BFGS: 289 12:50:04 -889.848295 0.007668 BFGS: 290 12:50:04 -889.848297 0.006096 BFGS: 291 12:50:05 -889.848297 0.004670 BFGS: 292 12:50:05 -889.848298 0.002898 BFGS: 293 12:50:06 -889.848298 0.001255 BFGS: 294 12:50:07 -889.848299 0.000444 BFGS: 295 12:50:07 -889.848299 0.000232 BFGS: 296 12:50:08 -889.848299 0.000080 BFGS: 297 12:50:08 -889.848299 0.000032 BFGS: 298 12:50:09 -889.848299 0.000020 BFGS: 299 12:50:10 -889.848299 0.000008 BFGS: 300 12:50:10 -889.848299 0.000004 BFGS: 301 12:50:11 -889.848299 0.000001 BFGS: 302 12:50:12 -889.848299 0.000001 BFGS: 303 12:50:12 -889.848299 0.000000 BFGS: 304 12:50:13 -889.848299 0.000000 BFGS: 305 12:50:13 -889.848299 0.000000 BFGS: 306 12:50:14 -889.848299 0.000000 BFGS: 307 12:50:15 -889.848299 0.000000 BFGS: 308 12:50:15 -889.848299 0.000000 BFGS: 309 12:50:16 -889.848299 0.000000 BFGS: 310 12:50:16 -889.848299 0.000000 BFGS: 311 12:50:17 -889.848299 0.000000 Minimization converged after 311 steps. Maximum force component: 1.0266259945028979e-08 eV/Angstrom Maximum stress component: 3.1987571162839763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.82659657e-17 5.00000000e-01 5.00000000e-01] [9.43465698e-01 7.10763506e-01 5.75368568e-01] [5.65343022e-02 2.10763506e-01 9.24631432e-01] [5.65343022e-02 2.89236494e-01 4.24631432e-01] [9.43465698e-01 7.89236494e-01 7.53685676e-02] [8.69375195e-01 8.24702902e-02 6.13748411e-01] [1.30624805e-01 5.82470290e-01 8.86251589e-01] [1.30624805e-01 9.17529710e-01 3.86251589e-01] [8.69375195e-01 4.17529710e-01 1.13748411e-01] [6.48839302e-01 9.66359435e-01 3.51186874e-01] [3.51160698e-01 4.66359435e-01 1.48813126e-01] [3.51160698e-01 3.36405646e-02 6.48813126e-01] [6.48839302e-01 5.33640565e-01 8.51186874e-01] [7.47783240e-01 1.48320867e-01 2.76457657e-01] [2.52216760e-01 6.48320867e-01 2.23542343e-01] [2.52216760e-01 8.51679133e-01 7.23542343e-01] [7.47783240e-01 3.51679133e-01 7.76457657e-01] [7.47890562e-01 6.02111329e-01 1.97949312e-01] [2.52109438e-01 1.02111329e-01 3.02050688e-01] [2.52109438e-01 3.97888671e-01 8.02050688e-01] [7.47890562e-01 8.97888671e-01 6.97949312e-01] [5.10981731e-01 7.82526747e-01 3.89643051e-01] [4.89018269e-01 2.82526747e-01 1.10356949e-01] [4.89018269e-01 2.17473253e-01 6.10356949e-01] [5.10981731e-01 7.17473253e-01 8.89643051e-01] [4.60524011e-01 6.02088489e-01 5.47889374e-01] [5.39475989e-01 1.02088489e-01 9.52110626e-01] [5.39475989e-01 3.97911511e-01 4.52110626e-01] [4.60524011e-01 8.97911511e-01 4.78893740e-02]] cellpar = Cell([[4.05835586643907, -1.3419921686485133e-18, -0.00363904018881863], [1.0163474535723097e-18, 10.763659037203112, 4.3570375821797616e-17], [0.7005141838000287, 2.1302027945357015e-17, 5.285877665434284]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.13625932e-09 9.29319061e-10 5.37702270e-10] [ 1.13625932e-09 9.29319061e-10 -5.37702270e-10] [ 1.13625932e-09 -9.29319061e-10 -5.37702270e-10] [-1.13625932e-09 -9.29319061e-10 5.37702270e-10] [ 3.13621539e-09 -4.23507955e-09 -7.13399216e-09] [-3.13621539e-09 -4.23507955e-09 7.13399216e-09] [-3.13621539e-09 4.23507955e-09 7.13399216e-09] [ 3.13621539e-09 4.23507955e-09 -7.13399216e-09] [ 5.89034840e-10 -4.86701370e-10 -4.74779911e-09] [-5.89034840e-10 -4.86701370e-10 4.74779911e-09] [-5.89034840e-10 4.86701370e-10 4.74779911e-09] [ 5.89034840e-10 4.86701370e-10 -4.74779911e-09] [-4.68086820e-09 -1.90076209e-09 -4.06710456e-09] [ 4.68086820e-09 -1.90076209e-09 4.06710456e-09] [ 4.68086820e-09 1.90076209e-09 4.06710456e-09] [-4.68086820e-09 1.90076209e-09 -4.06710456e-09] [ 1.11794506e-11 1.49578700e-09 -1.02662599e-08] [-1.11794506e-11 1.49578700e-09 1.02662599e-08] [-1.11794506e-11 -1.49578700e-09 1.02662599e-08] [ 1.11794506e-11 -1.49578700e-09 -1.02662599e-08] [ 1.39124330e-09 -7.75023024e-10 -2.86453489e-09] [-1.39124330e-09 -7.75023024e-10 2.86453489e-09] [-1.39124330e-09 7.75023024e-10 2.86453489e-09] [ 1.39124330e-09 7.75023024e-10 -2.86453489e-09] [ 1.61426753e-09 2.93824711e-09 3.78753843e-10] [-1.61426753e-09 2.93824711e-09 -3.78753843e-10] [-1.61426753e-09 -2.93824711e-09 -3.78753843e-10] [ 1.61426753e-09 -2.93824711e-09 3.78753843e-10]] stress = [ 6.06412186e-11 3.19875712e-10 -7.06530626e-11 -7.10214565e-26 -1.95556527e-10 2.05642420e-28] energy per atom = -29.661609953514315 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0