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 16:06:53 -383.194347 18.921383 BFGS: 1 16:06:53 -392.157511 10.700326 BFGS: 2 16:06:53 -397.359576 9.827532 BFGS: 3 16:06:53 -400.164240 9.665030 BFGS: 4 16:06:53 -402.156315 9.414831 BFGS: 5 16:06:53 -403.827840 9.154442 BFGS: 6 16:06:53 -405.328260 8.900909 BFGS: 7 16:06:53 -406.724742 8.632187 BFGS: 8 16:06:53 -408.055892 8.370273 BFGS: 9 16:06:53 -409.341921 8.103568 BFGS: 10 16:06:53 -410.594875 7.830057 BFGS: 11 16:06:53 -411.835234 7.568206 BFGS: 12 16:06:53 -413.068820 7.294071 BFGS: 13 16:06:53 -414.313981 7.033418 BFGS: 14 16:06:53 -415.573216 6.776881 BFGS: 15 16:06:54 -416.844210 6.512153 BFGS: 16 16:06:54 -418.071800 6.207883 BFGS: 17 16:06:54 -419.102193 5.893619 BFGS: 18 16:06:54 -420.161608 5.587961 BFGS: 19 16:06:54 -421.167418 5.231081 BFGS: 20 16:06:54 -422.170461 4.904431 BFGS: 21 16:06:54 -423.178067 4.547061 BFGS: 22 16:06:54 -424.198849 4.168053 BFGS: 23 16:06:55 -425.222997 3.823297 BFGS: 24 16:06:55 -426.253580 3.564879 BFGS: 25 16:06:55 -427.171795 3.994609 BFGS: 26 16:06:55 -429.123075 4.570787 BFGS: 27 16:06:55 -431.991302 5.240516 BFGS: 28 16:06:55 -435.995011 6.346667 BFGS: 29 16:06:55 -440.519242 9.366471 BFGS: 30 16:06:55 -443.355154 18.356040 BFGS: 31 16:06:55 -450.520500 15.569588 BFGS: 32 16:06:55 -457.951689 14.944698 BFGS: 33 16:06:55 -466.284324 14.056932 BFGS: 34 16:06:55 -475.333096 13.828396 BFGS: 35 16:06:55 -485.382241 13.510925 BFGS: 36 16:06:55 -495.531402 13.597615 BFGS: 37 16:06:55 -505.462972 13.573743 BFGS: 38 16:06:55 -514.658417 13.574234 BFGS: 39 16:06:55 -524.627754 13.522690 BFGS: 40 16:06:55 -531.789276 14.203643 BFGS: 41 16:06:56 -537.909592 14.696742 BFGS: 42 16:06:56 -542.814733 15.015652 BFGS: 43 16:06:56 -546.963667 15.241722 BFGS: 44 16:06:56 -550.665736 15.417802 BFGS: 45 16:06:56 -554.047315 15.543955 BFGS: 46 16:06:56 -557.198262 15.636009 BFGS: 47 16:06:56 -560.167610 15.698969 BFGS: 48 16:06:56 -563.000231 15.752876 BFGS: 49 16:06:56 -565.694729 15.776675 BFGS: 50 16:06:56 -568.315838 15.796315 BFGS: 51 16:06:56 -570.923671 15.811857 BFGS: 52 16:06:57 -573.624976 15.845389 BFGS: 53 16:06:57 -576.669612 15.942333 BFGS: 54 16:06:57 -581.256767 16.308222 BFGS: 55 16:06:57 -584.340585 16.371652 BFGS: 56 16:06:57 -587.503056 16.452393 BFGS: 57 16:06:57 -590.774846 16.527265 BFGS: 58 16:06:57 -594.149915 16.614402 BFGS: 59 16:06:57 -597.618519 16.694216 BFGS: 60 16:06:57 -601.165031 16.775851 BFGS: 61 16:06:58 -604.764192 16.838027 BFGS: 62 16:06:58 -608.408284 16.894318 BFGS: 63 16:06:58 -612.085302 16.923193 BFGS: 64 16:06:59 -615.810981 16.945045 BFGS: 65 16:06:59 -619.572366 16.943231 BFGS: 66 16:06:59 -623.398567 16.934233 BFGS: 67 16:06:59 -627.290702 16.895644 BFGS: 68 16:07:00 -631.286442 16.850086 BFGS: 69 16:07:00 -635.383371 16.781799 BFGS: 70 16:07:00 -639.658622 16.722271 BFGS: 71 16:07:00 -643.959919 16.637086 BFGS: 72 16:07:00 -648.237187 16.594574 BFGS: 73 16:07:01 -652.379868 16.498123 BFGS: 74 16:07:01 -656.494974 16.466891 BFGS: 75 16:07:01 -660.458895 16.355880 BFGS: 76 16:07:01 -664.375270 16.287243 BFGS: 77 16:07:01 -668.145966 16.103255 BFGS: 78 16:07:01 -671.813452 15.900772 BFGS: 79 16:07:02 -675.316078 15.592581 BFGS: 80 16:07:02 -678.644990 15.637686 BFGS: 81 16:07:02 -681.786116 15.847479 BFGS: 82 16:07:02 -684.715278 16.250126 BFGS: 83 16:07:02 -687.497134 16.668934 BFGS: 84 16:07:03 -690.101474 17.007330 BFGS: 85 16:07:03 -692.632386 17.397198 BFGS: 86 16:07:03 -695.018435 17.653939 BFGS: 87 16:07:03 -697.388102 18.011790 BFGS: 88 16:07:03 -699.650979 18.224206 BFGS: 89 16:07:03 -701.901213 18.501091 BFGS: 90 16:07:04 -704.085172 18.689898 BFGS: 91 16:07:04 -706.240119 18.891276 BFGS: 92 16:07:04 -708.341666 19.052237 BFGS: 93 16:07:04 -710.399449 19.210527 BFGS: 94 16:07:04 -712.403095 19.365827 BFGS: 95 16:07:04 -714.354712 19.515866 BFGS: 96 16:07:05 -716.255546 19.693490 BFGS: 97 16:07:05 -718.107570 19.834598 BFGS: 98 16:07:05 -719.913958 20.007377 BFGS: 99 16:07:05 -721.682018 20.095075 BFGS: 100 16:07:05 -723.413213 20.221226 BFGS: 101 16:07:05 -725.112303 20.233874 BFGS: 102 16:07:06 -726.779328 20.290042 BFGS: 103 16:07:06 -728.418076 20.237166 BFGS: 104 16:07:06 -730.033649 20.217666 BFGS: 105 16:07:06 -731.625458 20.121926 BFGS: 106 16:07:06 -733.195323 20.036023 BFGS: 107 16:07:07 -734.748228 19.905256 BFGS: 108 16:07:07 -736.295669 19.782958 BFGS: 109 16:07:07 -737.849624 19.636762 BFGS: 110 16:07:07 -739.427425 19.504541 BFGS: 111 16:07:07 -741.048051 19.369195 BFGS: 112 16:07:08 -742.741271 19.263343 BFGS: 113 16:07:08 -744.548482 19.171896 BFGS: 114 16:07:08 -746.536859 19.147766 BFGS: 115 16:07:08 -748.804694 19.173515 BFGS: 116 16:07:08 -751.217506 19.274209 BFGS: 117 16:07:08 -753.501152 19.290061 BFGS: 118 16:07:09 -755.743949 19.269215 BFGS: 119 16:07:09 -757.948391 19.112278 BFGS: 120 16:07:09 -760.143282 18.957157 BFGS: 121 16:07:09 -762.315304 18.633531 BFGS: 122 16:07:09 -764.515091 18.364458 BFGS: 123 16:07:09 -766.694286 17.839773 BFGS: 124 16:07:09 -768.916860 17.495949 BFGS: 125 16:07:10 -771.073525 17.772612 BFGS: 126 16:07:10 -773.261285 18.227834 BFGS: 127 16:07:10 -775.346307 18.459638 BFGS: 128 16:07:10 -777.427853 18.898681 BFGS: 129 16:07:11 -779.433436 18.922792 BFGS: 130 16:07:11 -781.397343 19.444637 BFGS: 131 16:07:11 -783.346094 19.064353 BFGS: 132 16:07:11 -785.211921 19.772879 BFGS: 133 16:07:12 -787.098104 19.250986 BFGS: 134 16:07:12 -788.902046 19.665778 BFGS: 135 16:07:12 -790.712324 19.358716 BFGS: 136 16:07:12 -792.476352 19.553187 BFGS: 137 16:07:13 -794.237786 19.296998 BFGS: 138 16:07:13 -795.962545 19.494800 BFGS: 139 16:07:13 -797.684430 19.189929 BFGS: 140 16:07:13 -799.368568 19.486005 BFGS: 141 16:07:13 -801.058301 19.362360 BFGS: 142 16:07:14 -802.730849 19.436261 BFGS: 143 16:07:14 -804.434678 19.736547 BFGS: 144 16:07:14 -806.179345 19.616014 BFGS: 145 16:07:14 -807.985635 20.202331 BFGS: 146 16:07:15 -809.839263 20.059267 BFGS: 147 16:07:15 -811.850879 20.568133 BFGS: 148 16:07:15 -813.899410 20.617911 BFGS: 149 16:07:15 -815.928909 20.715676 BFGS: 150 16:07:16 -817.947368 20.793105 BFGS: 151 16:07:16 -819.939650 20.484400 BFGS: 152 16:07:16 -821.932876 20.480236 BFGS: 153 16:07:17 -823.919125 19.831434 BFGS: 154 16:07:17 -825.911324 19.753465 BFGS: 155 16:07:17 -827.899054 18.915906 BFGS: 156 16:07:17 -829.892439 18.715162 BFGS: 157 16:07:18 -831.880671 17.900676 BFGS: 158 16:07:18 -833.868645 17.484012 BFGS: 159 16:07:18 -835.848865 16.719118 BFGS: 160 16:07:18 -837.818352 15.939712 BFGS: 161 16:07:19 -839.779216 14.970650 BFGS: 162 16:07:19 -841.539916 13.716683 BFGS: 163 16:07:19 -842.829993 12.758304 BFGS: 164 16:07:19 -843.963657 11.827474 BFGS: 165 16:07:20 -844.901202 10.947966 BFGS: 166 16:07:20 -845.828102 10.230511 BFGS: 167 16:07:20 -846.679572 9.566758 BFGS: 168 16:07:20 -847.483848 8.964309 BFGS: 169 16:07:21 -848.276761 8.501162 BFGS: 170 16:07:21 -849.072344 8.038726 BFGS: 171 16:07:21 -849.893044 7.708134 BFGS: 172 16:07:21 -850.762790 7.754181 BFGS: 173 16:07:22 -851.679904 7.994484 BFGS: 174 16:07:22 -852.655656 8.258213 BFGS: 175 16:07:22 -853.671624 8.496875 BFGS: 176 16:07:22 -854.725985 8.679930 BFGS: 177 16:07:22 -855.800138 9.011404 BFGS: 178 16:07:23 -856.890664 9.510526 BFGS: 179 16:07:23 -857.988223 9.895625 BFGS: 180 16:07:23 -859.108761 10.136220 BFGS: 181 16:07:23 -860.315002 10.158959 BFGS: 182 16:07:23 -861.681983 9.920973 BFGS: 183 16:07:23 -862.930297 10.289825 BFGS: 184 16:07:24 -864.347682 10.572046 BFGS: 185 16:07:24 -865.926757 10.449088 BFGS: 186 16:07:24 -867.181332 10.091969 BFGS: 187 16:07:24 -868.217386 9.660269 BFGS: 188 16:07:24 -869.152240 9.732196 BFGS: 189 16:07:25 -870.026966 9.816672 BFGS: 190 16:07:25 -870.861808 9.878818 BFGS: 191 16:07:25 -871.663025 9.870109 BFGS: 192 16:07:26 -872.434704 9.844202 BFGS: 193 16:07:26 -873.178969 9.754509 BFGS: 194 16:07:26 -873.896264 9.653292 BFGS: 195 16:07:26 -874.586907 9.490409 BFGS: 196 16:07:27 -875.250794 9.319067 BFGS: 197 16:07:27 -875.887392 9.085186 BFGS: 198 16:07:27 -876.496379 8.845540 BFGS: 199 16:07:27 -877.077367 8.535774 BFGS: 200 16:07:27 -877.629707 8.226298 BFGS: 201 16:07:27 -878.152281 7.822381 BFGS: 202 16:07:27 -878.644507 7.440546 BFGS: 203 16:07:28 -879.106728 6.925448 BFGS: 204 16:07:28 -879.537204 6.476051 BFGS: 205 16:07:28 -879.937221 5.775623 BFGS: 206 16:07:28 -880.304370 5.261879 BFGS: 207 16:07:28 -880.647412 4.185471 BFGS: 208 16:07:28 -880.964009 4.276387 BFGS: 209 16:07:28 -881.224454 4.033624 BFGS: 210 16:07:29 -881.594689 3.157568 BFGS: 211 16:07:29 -881.898438 2.769046 BFGS: 212 16:07:29 -882.110884 2.950144 BFGS: 213 16:07:29 -882.300212 3.070938 BFGS: 214 16:07:29 -882.484556 3.013222 BFGS: 215 16:07:29 -882.647557 2.771010 BFGS: 216 16:07:30 -882.807567 2.322976 BFGS: 217 16:07:30 -882.984993 1.643158 BFGS: 218 16:07:30 -883.154889 2.078266 BFGS: 219 16:07:30 -883.237116 1.879329 BFGS: 220 16:07:30 -883.289026 2.404822 BFGS: 221 16:07:30 -883.339804 2.367722 BFGS: 222 16:07:30 -883.431594 2.389876 BFGS: 223 16:07:30 -883.519266 2.482522 BFGS: 224 16:07:30 -883.607858 2.602089 BFGS: 225 16:07:31 -883.699641 2.709137 BFGS: 226 16:07:31 -883.787776 2.829894 BFGS: 227 16:07:31 -883.874538 2.969356 BFGS: 228 16:07:31 -884.204245 3.064050 BFGS: 229 16:07:31 -884.389449 3.198268 BFGS: 230 16:07:31 -884.536951 3.363897 BFGS: 231 16:07:32 -885.013177 3.561281 BFGS: 232 16:07:32 -885.382946 3.704809 BFGS: 233 16:07:32 -885.702769 4.595485 BFGS: 234 16:07:32 -885.976482 4.717185 BFGS: 235 16:07:32 -886.407401 5.274359 BFGS: 236 16:07:32 -886.823547 5.927317 BFGS: 237 16:07:33 -887.135369 5.810834 BFGS: 238 16:07:33 -887.338470 5.425501 BFGS: 239 16:07:33 -887.496962 4.444669 BFGS: 240 16:07:33 -887.585051 3.575644 BFGS: 241 16:07:33 -887.647980 2.773786 BFGS: 242 16:07:33 -887.765816 2.309745 BFGS: 243 16:07:34 -887.865878 2.391286 BFGS: 244 16:07:34 -887.961879 2.396688 BFGS: 245 16:07:34 -888.055305 2.375073 BFGS: 246 16:07:34 -888.146281 2.324328 BFGS: 247 16:07:35 -888.234170 2.299617 BFGS: 248 16:07:35 -888.318241 2.276530 BFGS: 249 16:07:35 -888.397816 2.252155 BFGS: 250 16:07:35 -888.472787 2.228357 BFGS: 251 16:07:35 -888.543201 2.210209 BFGS: 252 16:07:35 -888.609001 2.199604 BFGS: 253 16:07:35 -888.670771 2.192834 BFGS: 254 16:07:35 -888.729540 2.258250 BFGS: 255 16:07:36 -888.785275 2.387664 BFGS: 256 16:07:36 -888.834452 2.498138 BFGS: 257 16:07:36 -888.881246 2.580722 BFGS: 258 16:07:36 -888.926732 2.644444 BFGS: 259 16:07:36 -888.972869 2.677177 BFGS: 260 16:07:36 -889.019116 2.687548 BFGS: 261 16:07:36 -889.066282 2.665290 BFGS: 262 16:07:36 -889.113352 2.622148 BFGS: 263 16:07:36 -889.160215 2.546777 BFGS: 264 16:07:36 -889.205982 2.453416 BFGS: 265 16:07:36 -889.250391 2.325857 BFGS: 266 16:07:36 -889.292295 2.182447 BFGS: 267 16:07:37 -889.331575 2.004900 BFGS: 268 16:07:37 -889.367128 1.816886 BFGS: 269 16:07:37 -889.399220 1.597278 BFGS: 270 16:07:37 -889.427300 1.465635 BFGS: 271 16:07:37 -889.452391 1.336339 BFGS: 272 16:07:37 -889.475270 1.226341 BFGS: 273 16:07:37 -889.498942 1.091791 BFGS: 274 16:07:37 -889.527115 0.980511 BFGS: 275 16:07:37 -889.566016 0.867282 BFGS: 276 16:07:37 -889.612540 0.791920 BFGS: 277 16:07:37 -889.659885 0.835382 BFGS: 278 16:07:37 -889.707024 0.848074 BFGS: 279 16:07:37 -889.751148 0.785583 BFGS: 280 16:07:37 -889.789295 0.693789 BFGS: 281 16:07:38 -889.818964 0.507009 BFGS: 282 16:07:38 -889.836103 0.330581 BFGS: 283 16:07:38 -889.842579 0.249211 BFGS: 284 16:07:38 -889.847122 0.150258 BFGS: 285 16:07:38 -889.847952 0.073574 BFGS: 286 16:07:38 -889.848216 0.030527 BFGS: 287 16:07:38 -889.848272 0.017080 BFGS: 288 16:07:39 -889.848289 0.010757 BFGS: 289 16:07:39 -889.848295 0.007673 BFGS: 290 16:07:39 -889.848297 0.006099 BFGS: 291 16:07:39 -889.848297 0.004670 BFGS: 292 16:07:39 -889.848298 0.002897 BFGS: 293 16:07:39 -889.848298 0.001253 BFGS: 294 16:07:39 -889.848299 0.000443 BFGS: 295 16:07:40 -889.848299 0.000232 BFGS: 296 16:07:40 -889.848299 0.000080 BFGS: 297 16:07:40 -889.848299 0.000032 BFGS: 298 16:07:40 -889.848299 0.000020 BFGS: 299 16:07:40 -889.848299 0.000008 BFGS: 300 16:07:40 -889.848299 0.000004 BFGS: 301 16:07:40 -889.848299 0.000001 BFGS: 302 16:07:41 -889.848299 0.000001 BFGS: 303 16:07:41 -889.848299 0.000000 BFGS: 304 16:07:41 -889.848299 0.000000 BFGS: 305 16:07:41 -889.848299 0.000000 BFGS: 306 16:07:41 -889.848299 0.000000 BFGS: 307 16:07:42 -889.848299 0.000000 BFGS: 308 16:07:42 -889.848299 0.000000 BFGS: 309 16:07:42 -889.848299 0.000000 BFGS: 310 16:07:42 -889.848299 0.000000 BFGS: 311 16:07:42 -889.848299 0.000000 Minimization converged after 311 steps. Maximum force component: 1.0234576350634774e-08 eV/Angstrom Maximum stress component: 3.191053851201396e-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] [2.77774378e-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([[4.058355851866489, -6.081043448352513e-20, -0.0036552557574773188], [-3.4168495853929707e-18, 10.763659037203118, 4.8095802930407464e-17], [0.700535304050131, 2.5376293969771666e-17, 5.285874866417274]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.13113575e-09 9.26394577e-10 5.34011838e-10] [ 1.13113575e-09 9.26394577e-10 -5.34011838e-10] [ 1.13113575e-09 -9.26394577e-10 -5.34011838e-10] [-1.13113575e-09 -9.26394577e-10 5.34011838e-10] [ 3.12766270e-09 -4.21802237e-09 -7.09471140e-09] [-3.12766270e-09 -4.21802237e-09 7.09471140e-09] [-3.12766270e-09 4.21802237e-09 7.09471140e-09] [ 3.12766270e-09 4.21802237e-09 -7.09471140e-09] [ 5.88554490e-10 -4.87945871e-10 -4.72368299e-09] [-5.88554490e-10 -4.87945871e-10 4.72368299e-09] [-5.88554490e-10 4.87945871e-10 4.72368299e-09] [ 5.88554490e-10 4.87945871e-10 -4.72368299e-09] [-4.66492292e-09 -1.90073466e-09 -4.04945991e-09] [ 4.66492292e-09 -1.90073466e-09 4.04945991e-09] [ 4.66492292e-09 1.90073466e-09 4.04945991e-09] [-4.66492292e-09 1.90073466e-09 -4.04945991e-09] [ 3.78007185e-12 1.48940435e-09 -1.02345764e-08] [-3.78007185e-12 1.48940435e-09 1.02345764e-08] [-3.78007185e-12 -1.48940435e-09 1.02345764e-08] [ 3.78007185e-12 -1.48940435e-09 -1.02345764e-08] [ 1.38349857e-09 -7.69605740e-10 -2.84738818e-09] [-1.38349857e-09 -7.69605740e-10 2.84738818e-09] [-1.38349857e-09 7.69605740e-10 2.84738818e-09] [ 1.38349857e-09 7.69605740e-10 -2.84738818e-09] [ 1.61401895e-09 2.92347421e-09 3.85384742e-10] [-1.61401895e-09 2.92347421e-09 -3.85384742e-10] [-1.61401895e-09 -2.92347421e-09 -3.85384742e-10] [ 1.61401895e-09 -2.92347421e-09 3.85384742e-10]] stress = [ 6.03930867e-11 3.19105385e-10 -7.08478300e-11 -1.72922490e-29 -1.94379582e-10 -6.89689659e-28] energy per atom = -29.661609953514372 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0