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 09:22:18 -383.194347 18.9214 BFGS: 1 09:22:18 -392.157511 10.7003 BFGS: 2 09:22:18 -397.359576 9.8275 BFGS: 3 09:22:18 -400.164240 9.6650 BFGS: 4 09:22:18 -402.156315 9.4148 BFGS: 5 09:22:18 -403.827840 9.1544 BFGS: 6 09:22:18 -405.328260 8.9009 BFGS: 7 09:22:18 -406.724742 8.6322 BFGS: 8 09:22:18 -408.055892 8.3703 BFGS: 9 09:22:18 -409.341921 8.1036 BFGS: 10 09:22:18 -410.594875 7.8301 BFGS: 11 09:22:18 -411.835234 7.5682 BFGS: 12 09:22:18 -413.068820 7.2941 BFGS: 13 09:22:18 -414.313981 7.0334 BFGS: 14 09:22:18 -415.573216 6.7769 BFGS: 15 09:22:18 -416.844210 6.5122 BFGS: 16 09:22:19 -418.071800 6.2079 BFGS: 17 09:22:19 -419.102193 5.8936 BFGS: 18 09:22:19 -420.161608 5.5880 BFGS: 19 09:22:19 -421.167418 5.2311 BFGS: 20 09:22:19 -422.170461 4.9044 BFGS: 21 09:22:19 -423.178067 4.5471 BFGS: 22 09:22:19 -424.198849 4.1681 BFGS: 23 09:22:19 -425.222997 3.8233 BFGS: 24 09:22:19 -426.253580 3.5649 BFGS: 25 09:22:19 -427.171795 3.9946 BFGS: 26 09:22:19 -429.123075 4.5708 BFGS: 27 09:22:19 -431.991302 5.2405 BFGS: 28 09:22:19 -435.995011 6.3467 BFGS: 29 09:22:19 -440.519242 9.3665 BFGS: 30 09:22:19 -443.355154 18.3560 BFGS: 31 09:22:19 -450.520500 15.5696 BFGS: 32 09:22:19 -457.951689 14.9447 BFGS: 33 09:22:19 -466.284324 14.0569 BFGS: 34 09:22:19 -475.333096 13.8284 BFGS: 35 09:22:19 -485.382241 13.5109 BFGS: 36 09:22:19 -495.531402 13.5976 BFGS: 37 09:22:19 -505.462972 13.5737 BFGS: 38 09:22:19 -514.658417 13.5742 BFGS: 39 09:22:19 -524.627754 13.5227 BFGS: 40 09:22:19 -531.789276 14.2036 BFGS: 41 09:22:19 -537.909592 14.6967 BFGS: 42 09:22:19 -542.814733 15.0157 BFGS: 43 09:22:19 -546.963667 15.2417 BFGS: 44 09:22:19 -550.665736 15.4178 BFGS: 45 09:22:19 -554.047315 15.5440 BFGS: 46 09:22:19 -557.198262 15.6360 BFGS: 47 09:22:19 -560.167610 15.6990 BFGS: 48 09:22:19 -563.000231 15.7529 BFGS: 49 09:22:19 -565.694729 15.7767 BFGS: 50 09:22:19 -568.315838 15.7963 BFGS: 51 09:22:19 -570.923671 15.8119 BFGS: 52 09:22:19 -573.624976 15.8454 BFGS: 53 09:22:20 -576.669612 15.9423 BFGS: 54 09:22:20 -581.256767 16.3082 BFGS: 55 09:22:20 -584.340585 16.3717 BFGS: 56 09:22:20 -587.503056 16.4524 BFGS: 57 09:22:20 -590.774846 16.5273 BFGS: 58 09:22:20 -594.149915 16.6144 BFGS: 59 09:22:20 -597.618519 16.6942 BFGS: 60 09:22:20 -601.165031 16.7759 BFGS: 61 09:22:20 -604.764192 16.8380 BFGS: 62 09:22:20 -608.408284 16.8943 BFGS: 63 09:22:20 -612.085302 16.9232 BFGS: 64 09:22:20 -615.810981 16.9450 BFGS: 65 09:22:20 -619.572366 16.9432 BFGS: 66 09:22:20 -623.398567 16.9342 BFGS: 67 09:22:20 -627.290702 16.8956 BFGS: 68 09:22:20 -631.286442 16.8501 BFGS: 69 09:22:20 -635.383371 16.7818 BFGS: 70 09:22:20 -639.658621 16.7223 BFGS: 71 09:22:20 -643.959919 16.6371 BFGS: 72 09:22:20 -648.237187 16.5946 BFGS: 73 09:22:20 -652.379868 16.4981 BFGS: 74 09:22:20 -656.494974 16.4669 BFGS: 75 09:22:20 -660.458895 16.3559 BFGS: 76 09:22:20 -664.375270 16.2872 BFGS: 77 09:22:20 -668.145966 16.1033 BFGS: 78 09:22:20 -671.813452 15.9008 BFGS: 79 09:22:20 -675.316078 15.5926 BFGS: 80 09:22:20 -678.644990 15.6377 BFGS: 81 09:22:21 -681.786116 15.8475 BFGS: 82 09:22:21 -684.715278 16.2501 BFGS: 83 09:22:21 -687.497134 16.6689 BFGS: 84 09:22:21 -690.101474 17.0073 BFGS: 85 09:22:21 -692.632386 17.3972 BFGS: 86 09:22:21 -695.018435 17.6539 BFGS: 87 09:22:21 -697.388102 18.0118 BFGS: 88 09:22:21 -699.650979 18.2242 BFGS: 89 09:22:21 -701.901213 18.5011 BFGS: 90 09:22:21 -704.085172 18.6899 BFGS: 91 09:22:21 -706.240119 18.8913 BFGS: 92 09:22:21 -708.341666 19.0522 BFGS: 93 09:22:21 -710.399449 19.2105 BFGS: 94 09:22:21 -712.403095 19.3658 BFGS: 95 09:22:21 -714.354711 19.5159 BFGS: 96 09:22:21 -716.255546 19.6935 BFGS: 97 09:22:21 -718.107570 19.8346 BFGS: 98 09:22:21 -719.913958 20.0074 BFGS: 99 09:22:21 -721.682017 20.0951 BFGS: 100 09:22:21 -723.413213 20.2212 BFGS: 101 09:22:21 -725.112303 20.2339 BFGS: 102 09:22:21 -726.779328 20.2900 BFGS: 103 09:22:21 -728.418076 20.2372 BFGS: 104 09:22:21 -730.033649 20.2177 BFGS: 105 09:22:21 -731.625458 20.1219 BFGS: 106 09:22:21 -733.195323 20.0360 BFGS: 107 09:22:21 -734.748228 19.9053 BFGS: 108 09:22:21 -736.295669 19.7830 BFGS: 109 09:22:21 -737.849624 19.6368 BFGS: 110 09:22:21 -739.427425 19.5045 BFGS: 111 09:22:21 -741.048051 19.3692 BFGS: 112 09:22:21 -742.741271 19.2633 BFGS: 113 09:22:21 -744.548482 19.1719 BFGS: 114 09:22:22 -746.536859 19.1478 BFGS: 115 09:22:22 -748.804693 19.1735 BFGS: 116 09:22:22 -751.217506 19.2742 BFGS: 117 09:22:22 -753.501152 19.2901 BFGS: 118 09:22:22 -755.743949 19.2692 BFGS: 119 09:22:22 -757.948391 19.1123 BFGS: 120 09:22:22 -760.143282 18.9572 BFGS: 121 09:22:22 -762.315304 18.6335 BFGS: 122 09:22:22 -764.515091 18.3645 BFGS: 123 09:22:22 -766.694286 17.8398 BFGS: 124 09:22:22 -768.916860 17.4959 BFGS: 125 09:22:22 -771.073525 17.7726 BFGS: 126 09:22:22 -773.261285 18.2278 BFGS: 127 09:22:22 -775.346307 18.4596 BFGS: 128 09:22:22 -777.427853 18.8987 BFGS: 129 09:22:22 -779.433436 18.9228 BFGS: 130 09:22:22 -781.397343 19.4446 BFGS: 131 09:22:22 -783.346094 19.0644 BFGS: 132 09:22:22 -785.211921 19.7729 BFGS: 133 09:22:22 -787.098104 19.2510 BFGS: 134 09:22:22 -788.902047 19.6658 BFGS: 135 09:22:22 -790.712324 19.3587 BFGS: 136 09:22:23 -792.476352 19.5532 BFGS: 137 09:22:23 -794.237786 19.2970 BFGS: 138 09:22:23 -795.962545 19.4948 BFGS: 139 09:22:23 -797.684430 19.1899 BFGS: 140 09:22:23 -799.368568 19.4860 BFGS: 141 09:22:23 -801.058301 19.3624 BFGS: 142 09:22:23 -802.730849 19.4363 BFGS: 143 09:22:23 -804.434678 19.7365 BFGS: 144 09:22:23 -806.179346 19.6160 BFGS: 145 09:22:23 -807.985635 20.2023 BFGS: 146 09:22:23 -809.839263 20.0593 BFGS: 147 09:22:23 -811.850879 20.5681 BFGS: 148 09:22:23 -813.899410 20.6179 BFGS: 149 09:22:23 -815.928909 20.7157 BFGS: 150 09:22:23 -817.947368 20.7931 BFGS: 151 09:22:23 -819.939650 20.4844 BFGS: 152 09:22:23 -821.932876 20.4802 BFGS: 153 09:22:23 -823.919126 19.8314 BFGS: 154 09:22:23 -825.911324 19.7535 BFGS: 155 09:22:23 -827.899055 18.9159 BFGS: 156 09:22:23 -829.892439 18.7152 BFGS: 157 09:22:24 -831.880671 17.9007 BFGS: 158 09:22:24 -833.868645 17.4840 BFGS: 159 09:22:24 -835.848865 16.7191 BFGS: 160 09:22:24 -837.818352 15.9397 BFGS: 161 09:22:24 -839.779216 14.9707 BFGS: 162 09:22:24 -841.539917 13.7167 BFGS: 163 09:22:24 -842.829993 12.7583 BFGS: 164 09:22:24 -843.963657 11.8275 BFGS: 165 09:22:24 -844.901202 10.9480 BFGS: 166 09:22:24 -845.828102 10.2305 BFGS: 167 09:22:24 -846.679572 9.5668 BFGS: 168 09:22:24 -847.483848 8.9643 BFGS: 169 09:22:24 -848.276762 8.5012 BFGS: 170 09:22:24 -849.072345 8.0387 BFGS: 171 09:22:24 -849.893045 7.7081 BFGS: 172 09:22:24 -850.762790 7.7542 BFGS: 173 09:22:24 -851.679905 7.9945 BFGS: 174 09:22:24 -852.655657 8.2582 BFGS: 175 09:22:24 -853.671625 8.4969 BFGS: 176 09:22:24 -854.725986 8.6799 BFGS: 177 09:22:24 -855.800138 9.0114 BFGS: 178 09:22:24 -856.890664 9.5105 BFGS: 179 09:22:24 -857.988223 9.8956 BFGS: 180 09:22:24 -859.108762 10.1362 BFGS: 181 09:22:24 -860.315003 10.1590 BFGS: 182 09:22:24 -861.681983 9.9210 BFGS: 183 09:22:24 -862.930298 10.2898 BFGS: 184 09:22:25 -864.347683 10.5720 BFGS: 185 09:22:25 -865.926758 10.4491 BFGS: 186 09:22:25 -867.181333 10.0920 BFGS: 187 09:22:25 -868.217386 9.6603 BFGS: 188 09:22:25 -869.152241 9.7322 BFGS: 189 09:22:25 -870.026967 9.8167 BFGS: 190 09:22:25 -870.861809 9.8788 BFGS: 191 09:22:25 -871.663025 9.8701 BFGS: 192 09:22:25 -872.434705 9.8442 BFGS: 193 09:22:25 -873.178970 9.7545 BFGS: 194 09:22:25 -873.896265 9.6533 BFGS: 195 09:22:25 -874.586907 9.4904 BFGS: 196 09:22:25 -875.250795 9.3191 BFGS: 197 09:22:25 -875.887393 9.0852 BFGS: 198 09:22:25 -876.496380 8.8455 BFGS: 199 09:22:25 -877.077368 8.5358 BFGS: 200 09:22:25 -877.629707 8.2263 BFGS: 201 09:22:25 -878.152282 7.8224 BFGS: 202 09:22:25 -878.644507 7.4405 BFGS: 203 09:22:25 -879.106729 6.9254 BFGS: 204 09:22:25 -879.537204 6.4760 BFGS: 205 09:22:25 -879.937222 5.7756 BFGS: 206 09:22:25 -880.304371 5.2619 BFGS: 207 09:22:25 -880.647412 4.1855 BFGS: 208 09:22:25 -880.964009 4.2764 BFGS: 209 09:22:25 -881.224455 4.0336 BFGS: 210 09:22:25 -881.594690 3.1576 BFGS: 211 09:22:25 -881.898438 2.7690 BFGS: 212 09:22:25 -882.110884 2.9501 BFGS: 213 09:22:26 -882.300212 3.0709 BFGS: 214 09:22:26 -882.484556 3.0132 BFGS: 215 09:22:26 -882.647557 2.7710 BFGS: 216 09:22:26 -882.807568 2.3230 BFGS: 217 09:22:26 -882.984993 1.6432 BFGS: 218 09:22:26 -883.154889 2.0783 BFGS: 219 09:22:26 -883.237116 1.8793 BFGS: 220 09:22:26 -883.289026 2.4048 BFGS: 221 09:22:26 -883.339804 2.3677 BFGS: 222 09:22:26 -883.431594 2.3899 BFGS: 223 09:22:26 -883.519266 2.4825 BFGS: 224 09:22:26 -883.607857 2.6021 BFGS: 225 09:22:26 -883.699640 2.7091 BFGS: 226 09:22:26 -883.787776 2.8299 BFGS: 227 09:22:26 -883.874538 2.9694 BFGS: 228 09:22:26 -884.204246 3.0641 BFGS: 229 09:22:26 -884.389449 3.1983 BFGS: 230 09:22:26 -884.536950 3.3639 BFGS: 231 09:22:26 -885.013179 3.5613 BFGS: 232 09:22:26 -885.382942 3.7048 BFGS: 233 09:22:26 -885.702774 4.5955 BFGS: 234 09:22:26 -885.976475 4.7172 BFGS: 235 09:22:26 -886.407395 5.2743 BFGS: 236 09:22:26 -886.823541 5.9274 BFGS: 237 09:22:26 -887.135366 5.8109 BFGS: 238 09:22:26 -887.338466 5.4256 BFGS: 239 09:22:26 -887.496963 4.4447 BFGS: 240 09:22:26 -887.585055 3.5757 BFGS: 241 09:22:27 -887.647981 2.7738 BFGS: 242 09:22:27 -887.765808 2.3098 BFGS: 243 09:22:27 -887.865863 2.3914 BFGS: 244 09:22:27 -887.961858 2.3968 BFGS: 245 09:22:27 -888.055279 2.3752 BFGS: 246 09:22:27 -888.146250 2.3243 BFGS: 247 09:22:27 -888.234135 2.2996 BFGS: 248 09:22:27 -888.318203 2.2765 BFGS: 249 09:22:27 -888.397774 2.2521 BFGS: 250 09:22:27 -888.472742 2.2283 BFGS: 251 09:22:27 -888.543154 2.2102 BFGS: 252 09:22:27 -888.608951 2.1996 BFGS: 253 09:22:27 -888.670719 2.1928 BFGS: 254 09:22:27 -888.729486 2.2584 BFGS: 255 09:22:27 -888.785222 2.3878 BFGS: 256 09:22:27 -888.834398 2.4982 BFGS: 257 09:22:27 -888.881192 2.5808 BFGS: 258 09:22:27 -888.926676 2.6445 BFGS: 259 09:22:27 -888.972812 2.6772 BFGS: 260 09:22:27 -889.019057 2.6876 BFGS: 261 09:22:27 -889.066221 2.6654 BFGS: 262 09:22:27 -889.113290 2.6222 BFGS: 263 09:22:27 -889.160151 2.5469 BFGS: 264 09:22:27 -889.205917 2.4535 BFGS: 265 09:22:27 -889.250326 2.3260 BFGS: 266 09:22:27 -889.292231 2.1826 BFGS: 267 09:22:27 -889.331514 2.0051 BFGS: 268 09:22:27 -889.367068 1.8171 BFGS: 269 09:22:28 -889.399164 1.5975 BFGS: 270 09:22:28 -889.427249 1.4658 BFGS: 271 09:22:28 -889.452342 1.3365 BFGS: 272 09:22:28 -889.475221 1.2266 BFGS: 273 09:22:28 -889.498889 1.0920 BFGS: 274 09:22:28 -889.527050 0.9807 BFGS: 275 09:22:28 -889.565925 0.8674 BFGS: 276 09:22:28 -889.612443 0.7920 BFGS: 277 09:22:28 -889.659783 0.8352 BFGS: 278 09:22:28 -889.706922 0.8481 BFGS: 279 09:22:28 -889.751054 0.7857 BFGS: 280 09:22:28 -889.789217 0.6941 BFGS: 281 09:22:28 -889.818908 0.5076 BFGS: 282 09:22:28 -889.836087 0.3307 BFGS: 283 09:22:28 -889.842567 0.2494 BFGS: 284 09:22:28 -889.847120 0.1504 BFGS: 285 09:22:28 -889.847951 0.0737 BFGS: 286 09:22:28 -889.848216 0.0305 BFGS: 287 09:22:28 -889.848272 0.0171 BFGS: 288 09:22:28 -889.848289 0.0108 BFGS: 289 09:22:28 -889.848295 0.0077 BFGS: 290 09:22:28 -889.848297 0.0061 BFGS: 291 09:22:28 -889.848297 0.0047 BFGS: 292 09:22:28 -889.848298 0.0029 BFGS: 293 09:22:28 -889.848298 0.0013 BFGS: 294 09:22:28 -889.848299 0.0004 BFGS: 295 09:22:28 -889.848299 0.0002 BFGS: 296 09:22:28 -889.848299 0.0001 BFGS: 297 09:22:28 -889.848299 0.0000 BFGS: 298 09:22:29 -889.848299 0.0000 BFGS: 299 09:22:29 -889.848299 0.0000 BFGS: 300 09:22:29 -889.848299 0.0000 BFGS: 301 09:22:29 -889.848299 0.0000 BFGS: 302 09:22:29 -889.848299 0.0000 BFGS: 303 09:22:29 -889.848299 0.0000 BFGS: 304 09:22:29 -889.848299 0.0000 BFGS: 305 09:22:29 -889.848299 0.0000 BFGS: 306 09:22:29 -889.848299 0.0000 BFGS: 307 09:22:29 -889.848299 0.0000 BFGS: 308 09:22:29 -889.848299 0.0000 BFGS: 309 09:22:29 -889.848299 0.0000 BFGS: 310 09:22:29 -889.848299 0.0000 BFGS: 311 09:22:29 -889.848299 0.0000 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