element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4331', '0.78839716', '0.86755379', '0.41038984', '0.36302195'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78839716 0. 0.25 ] [0.36755379 0.91038984 0.86302195]] spacegroup = 206 cell = [[9.4331, 0, 0], [0, 9.4331, 0], [0, 0, 9.4331]] ========================================= Step Time Energy fmax BFGS: 0 13:36:35 -664.534845 7.5106 BFGS: 1 13:36:36 -669.478800 7.5269 BFGS: 2 13:36:36 -671.656900 7.4853 BFGS: 3 13:36:36 -673.239706 7.4374 BFGS: 4 13:36:36 -674.599524 7.3896 BFGS: 5 13:36:36 -675.850838 7.3453 BFGS: 6 13:36:37 -677.039929 7.2989 BFGS: 7 13:36:37 -678.189346 7.2530 BFGS: 8 13:36:37 -679.311870 7.2103 BFGS: 9 13:36:37 -680.415568 7.1710 BFGS: 10 13:36:38 -681.504483 7.1319 BFGS: 11 13:36:38 -682.581610 7.0872 BFGS: 12 13:36:39 -683.648536 7.0425 BFGS: 13 13:36:39 -684.707294 7.0009 BFGS: 14 13:36:39 -685.758532 6.9566 BFGS: 15 13:36:39 -686.802942 6.9123 BFGS: 16 13:36:40 -687.841219 6.8682 BFGS: 17 13:36:40 -688.873899 6.8242 BFGS: 18 13:36:40 -689.901421 6.7803 BFGS: 19 13:36:40 -690.924308 6.7381 BFGS: 20 13:36:41 -691.942790 6.6946 BFGS: 21 13:36:42 -692.957824 6.6543 BFGS: 22 13:36:42 -693.969348 6.6115 BFGS: 23 13:36:43 -694.977434 6.5690 BFGS: 24 13:36:44 -695.982456 6.5269 BFGS: 25 13:36:44 -696.984789 6.4852 BFGS: 26 13:36:45 -697.984820 6.4439 BFGS: 27 13:36:45 -698.982960 6.4032 BFGS: 28 13:36:45 -699.979643 6.3632 BFGS: 29 13:36:46 -700.975324 6.3238 BFGS: 30 13:36:47 -701.970471 6.2852 BFGS: 31 13:36:47 -702.965558 6.2474 BFGS: 32 13:36:48 -703.961049 6.2104 BFGS: 33 13:36:48 -704.957378 6.1744 BFGS: 34 13:36:49 -705.954919 6.1393 BFGS: 35 13:36:49 -706.953943 6.1051 BFGS: 36 13:36:50 -707.954523 6.0717 BFGS: 37 13:36:50 -708.956230 6.0388 BFGS: 38 13:36:51 -709.960935 6.0071 BFGS: 39 13:36:51 -710.970427 5.9771 BFGS: 40 13:36:52 -711.986670 5.9492 BFGS: 41 13:36:52 -713.011879 5.9240 BFGS: 42 13:36:53 -714.048647 5.9050 BFGS: 43 13:36:53 -715.099099 5.8882 BFGS: 44 13:36:54 -716.166972 5.8773 BFGS: 45 13:36:54 -717.255593 5.8729 BFGS: 46 13:36:54 -718.367084 5.8696 BFGS: 47 13:36:55 -719.504180 5.8725 BFGS: 48 13:36:55 -720.669391 5.8821 BFGS: 49 13:36:56 -721.864858 5.8987 BFGS: 50 13:36:56 -723.092177 5.9226 BFGS: 51 13:36:57 -724.352291 5.9538 BFGS: 52 13:36:57 -725.645443 5.9924 BFGS: 53 13:36:58 -726.971174 6.0381 BFGS: 54 13:36:58 -728.328567 6.0935 BFGS: 55 13:36:59 -729.717157 6.1523 BFGS: 56 13:37:00 -731.133487 6.2169 BFGS: 57 13:37:00 -732.575312 6.2865 BFGS: 58 13:37:00 -734.040210 6.3605 BFGS: 59 13:37:01 -735.525787 6.4383 BFGS: 60 13:37:01 -737.030200 6.5222 BFGS: 61 13:37:01 -738.551300 6.6054 BFGS: 62 13:37:02 -740.087373 6.6907 BFGS: 63 13:37:02 -741.638423 6.7839 BFGS: 64 13:37:02 -743.204057 6.8724 BFGS: 65 13:37:03 -744.780995 6.9616 BFGS: 66 13:37:03 -746.369268 7.0513 BFGS: 67 13:37:03 -747.968992 7.1416 BFGS: 68 13:37:04 -749.580582 7.2322 BFGS: 69 13:37:04 -751.204745 7.3233 BFGS: 70 13:37:05 -752.842456 7.4148 BFGS: 71 13:37:05 -754.494938 7.5070 BFGS: 72 13:37:05 -756.163649 7.6000 BFGS: 73 13:37:05 -757.852015 7.7004 BFGS: 74 13:37:06 -759.560803 7.7987 BFGS: 75 13:37:07 -761.291562 7.8956 BFGS: 76 13:37:07 -763.046924 7.9946 BFGS: 77 13:37:08 -764.829639 8.0958 BFGS: 78 13:37:08 -766.642931 8.2028 BFGS: 79 13:37:09 -768.492464 8.3133 BFGS: 80 13:37:10 -770.381238 8.4246 BFGS: 81 13:37:10 -772.314127 8.5430 BFGS: 82 13:37:11 -774.297507 8.6634 BFGS: 83 13:37:11 -776.336869 8.7893 BFGS: 84 13:37:12 -778.442030 8.9341 BFGS: 85 13:37:12 -780.629636 9.0745 BFGS: 86 13:37:12 -782.905484 9.2259 BFGS: 87 13:37:13 -785.288236 9.3839 BFGS: 88 13:37:13 -787.795865 9.5523 BFGS: 89 13:37:14 -790.454886 9.7328 BFGS: 90 13:37:14 -793.299282 9.9267 BFGS: 91 13:37:14 -796.372718 10.1356 BFGS: 92 13:37:15 -799.731091 10.3608 BFGS: 93 13:37:15 -803.445159 10.6029 BFGS: 94 13:37:16 -807.602968 10.8616 BFGS: 95 13:37:17 -812.312003 11.1384 BFGS: 96 13:37:18 -817.701557 11.4267 BFGS: 97 13:37:19 -823.920157 11.7172 BFGS: 98 13:37:20 -831.133188 12.0017 BFGS: 99 13:37:20 -839.465854 12.2552 BFGS: 100 13:37:20 -848.779016 12.4280 BFGS: 101 13:37:21 -857.395582 12.4263 BFGS: 102 13:37:21 -862.408749 12.3159 BFGS: 103 13:37:21 -865.631045 12.2215 BFGS: 104 13:37:22 -868.257931 12.1454 BFGS: 105 13:37:22 -870.635045 12.0809 BFGS: 106 13:37:22 -872.877585 12.0229 BFGS: 107 13:37:22 -875.034280 11.9717 BFGS: 108 13:37:23 -877.127748 11.9194 BFGS: 109 13:37:23 -879.173409 11.8681 BFGS: 110 13:37:24 -881.179581 11.8171 BFGS: 111 13:37:24 -883.151863 11.7657 BFGS: 112 13:37:25 -885.094217 11.7137 BFGS: 113 13:37:25 -887.009539 11.6608 BFGS: 114 13:37:25 -888.900004 11.6069 BFGS: 115 13:37:26 -890.767284 11.5518 BFGS: 116 13:37:26 -892.612690 11.4956 BFGS: 117 13:37:27 -894.437271 11.4382 BFGS: 118 13:37:27 -896.242053 11.3810 BFGS: 119 13:37:28 -898.027563 11.3212 BFGS: 120 13:37:28 -899.794417 11.2601 BFGS: 121 13:37:28 -901.543188 11.1978 BFGS: 122 13:37:29 -903.274372 11.1343 BFGS: 123 13:37:29 -904.988932 11.0727 BFGS: 124 13:37:30 -906.686747 11.0069 BFGS: 125 13:37:30 -908.368153 10.9399 BFGS: 126 13:37:30 -910.033536 10.8717 BFGS: 127 13:37:31 -911.683231 10.8024 BFGS: 128 13:37:31 -913.317546 10.7320 BFGS: 129 13:37:31 -914.936769 10.6604 BFGS: 130 13:37:32 -916.541166 10.5877 BFGS: 131 13:37:32 -918.131240 10.5201 BFGS: 132 13:37:32 -919.707152 10.4451 BFGS: 133 13:37:33 -921.269240 10.3691 BFGS: 134 13:37:33 -922.817528 10.2921 BFGS: 135 13:37:33 -924.352147 10.2140 BFGS: 136 13:37:34 -925.873250 10.1347 BFGS: 137 13:37:34 -927.380986 10.0544 BFGS: 138 13:37:35 -928.875498 9.9730 BFGS: 139 13:37:35 -930.356916 9.8905 BFGS: 140 13:37:36 -931.825358 9.8069 BFGS: 141 13:37:36 -933.280929 9.7222 BFGS: 142 13:37:37 -934.723722 9.6364 BFGS: 143 13:37:37 -936.154582 9.5559 BFGS: 144 13:37:38 -937.573548 9.4679 BFGS: 145 13:37:38 -938.979568 9.3788 BFGS: 146 13:37:38 -940.372931 9.2885 BFGS: 147 13:37:39 -941.753732 9.1971 BFGS: 148 13:37:39 -943.122020 9.1046 BFGS: 149 13:37:39 -944.477812 9.0109 BFGS: 150 13:37:40 -945.821108 8.9161 BFGS: 151 13:37:41 -947.151889 8.8200 BFGS: 152 13:37:41 -948.470123 8.7228 BFGS: 153 13:37:42 -949.775765 8.6244 BFGS: 154 13:37:43 -951.068756 8.5247 BFGS: 155 13:37:43 -952.349203 8.4302 BFGS: 156 13:37:44 -953.618144 8.3280 BFGS: 157 13:37:44 -954.874110 8.2246 BFGS: 158 13:37:45 -956.116951 8.1199 BFGS: 159 13:37:45 -957.346600 8.0139 BFGS: 160 13:37:45 -958.562955 7.9066 BFGS: 161 13:37:46 -959.765894 7.7980 BFGS: 162 13:37:46 -960.955280 7.6880 BFGS: 163 13:37:47 -962.131209 7.5799 BFGS: 164 13:37:48 -963.293598 7.4705 BFGS: 165 13:37:48 -964.443237 7.3663 BFGS: 166 13:37:49 -965.580951 7.2509 BFGS: 167 13:37:49 -966.702914 7.1337 BFGS: 168 13:37:50 -967.809984 7.0151 BFGS: 169 13:37:50 -968.901963 6.8951 BFGS: 170 13:37:51 -969.978850 6.7766 BFGS: 171 13:37:51 -971.040629 6.6536 BFGS: 172 13:37:51 -972.086725 6.5290 BFGS: 173 13:37:52 -973.117191 6.4090 BFGS: 174 13:37:52 -974.131901 6.2812 BFGS: 175 13:37:53 -975.130320 6.1517 BFGS: 176 13:37:53 -976.112059 6.0206 BFGS: 177 13:37:53 -977.076797 5.8878 BFGS: 178 13:37:54 -978.024206 5.7533 BFGS: 179 13:37:54 -978.953954 5.6170 BFGS: 180 13:37:55 -979.865705 5.4790 BFGS: 181 13:37:55 -980.760082 5.3460 BFGS: 182 13:37:56 -981.634368 5.2043 BFGS: 183 13:37:56 -982.490720 5.0611 BFGS: 184 13:37:57 -983.327751 4.9158 BFGS: 185 13:37:57 -984.145176 4.7686 BFGS: 186 13:37:58 -984.942463 4.6195 BFGS: 187 13:37:58 -985.719230 4.4700 BFGS: 188 13:37:58 -986.475059 4.3170 BFGS: 189 13:37:59 -987.209541 4.1619 BFGS: 190 13:37:59 -987.922152 4.0048 BFGS: 191 13:38:00 -988.612457 3.8457 BFGS: 192 13:38:00 -989.279992 3.6845 BFGS: 193 13:38:00 -989.924619 3.5275 BFGS: 194 13:38:01 -990.545678 3.3621 BFGS: 195 13:38:01 -991.142788 3.1945 BFGS: 196 13:38:02 -991.715203 3.0248 BFGS: 197 13:38:02 -992.262463 2.8528 BFGS: 198 13:38:03 -992.784018 2.6787 BFGS: 199 13:38:03 -993.279744 2.5125 BFGS: 200 13:38:04 -993.750167 2.3339 BFGS: 201 13:38:04 -994.192599 2.1529 BFGS: 202 13:38:05 -994.607146 1.9698 BFGS: 203 13:38:05 -994.993745 1.7914 BFGS: 204 13:38:05 -995.350936 1.6054 BFGS: 205 13:38:05 -995.679277 1.4159 BFGS: 206 13:38:06 -995.977338 1.2240 BFGS: 207 13:38:06 -996.244634 1.0301 BFGS: 208 13:38:06 -996.480378 0.8342 BFGS: 209 13:38:07 -996.684223 0.7265 BFGS: 210 13:38:07 -996.855270 0.6632 BFGS: 211 13:38:08 -996.992796 0.5892 BFGS: 212 13:38:08 -997.096037 0.5106 BFGS: 213 13:38:08 -997.164642 0.4398 BFGS: 214 13:38:09 -997.199486 0.3663 BFGS: 215 13:38:09 -997.210965 0.3793 BFGS: 216 13:38:10 -997.256749 0.3301 BFGS: 217 13:38:10 -997.282025 0.1797 BFGS: 218 13:38:10 -997.291036 0.0355 BFGS: 219 13:38:11 -997.291859 0.0080 BFGS: 220 13:38:11 -997.291896 0.0022 BFGS: 221 13:38:11 -997.291897 0.0009 BFGS: 222 13:38:12 -997.291897 0.0001 BFGS: 223 13:38:12 -997.291897 0.0000 BFGS: 224 13:38:13 -997.291897 0.0000 BFGS: 225 13:38:13 -997.291897 0.0000 BFGS: 226 13:38:13 -997.291897 0.0000 BFGS: 227 13:38:14 -997.291897 0.0000 BFGS: 228 13:38:14 -997.291897 0.0000 Minimization converged after 228 steps. Maximum force component: 3.350070021142979e-09 eV/Angstrom Maximum stress component: 5.828596754557181e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [8.48756779e-01 3.34645244e-33 2.50000000e-01] [6.51243221e-01 3.34968564e-33 7.50000000e-01] [1.51243221e-01 5.00000000e-01 2.50000000e-01] [3.48756779e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.48756779e-01 1.99902139e-38] [7.50000000e-01 6.51243221e-01 3.93617758e-37] [2.50000000e-01 1.51243221e-01 5.00000000e-01] [7.50000000e-01 3.48756779e-01 5.00000000e-01] [1.62175196e-33 2.50000000e-01 8.48756779e-01] [0.00000000e+00 7.50000000e-01 6.51243221e-01] [5.00000000e-01 2.50000000e-01 1.51243221e-01] [5.00000000e-01 7.50000000e-01 3.48756779e-01] [1.51243221e-01 0.00000000e+00 7.50000000e-01] [3.48756779e-01 0.00000000e+00 2.50000000e-01] [8.48756779e-01 5.00000000e-01 7.50000000e-01] [6.51243221e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 1.51243221e-01 5.08614902e-37] [2.50000000e-01 3.48756779e-01 2.64492349e-36] [7.50000000e-01 8.48756779e-01 5.00000000e-01] [2.50000000e-01 6.51243221e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 1.51243221e-01] [1.23249196e-33 2.50000000e-01 3.48756779e-01] [5.00000000e-01 7.50000000e-01 8.48756779e-01] [5.00000000e-01 2.50000000e-01 6.51243221e-01] [3.75820090e-01 9.44035742e-01 8.06591562e-01] [1.24179910e-01 5.59642580e-02 3.06591562e-01] [6.24179910e-01 4.44035742e-01 6.93408438e-01] [8.75820090e-01 5.55964258e-01 1.93408438e-01] [8.06591562e-01 3.75820090e-01 9.44035742e-01] [3.06591562e-01 1.24179910e-01 5.59642580e-02] [6.93408438e-01 6.24179910e-01 4.44035742e-01] [1.93408438e-01 8.75820090e-01 5.55964258e-01] [9.44035742e-01 8.06591562e-01 3.75820090e-01] [5.59642580e-02 3.06591562e-01 1.24179910e-01] [4.44035742e-01 6.93408438e-01 6.24179910e-01] [5.55964258e-01 1.93408438e-01 8.75820090e-01] [8.75820090e-01 4.44035742e-01 3.06591562e-01] [6.24179910e-01 5.55964258e-01 8.06591562e-01] [1.24179910e-01 9.44035742e-01 1.93408438e-01] [3.75820090e-01 5.59642580e-02 6.93408438e-01] [3.06591562e-01 8.75820090e-01 4.44035742e-01] [8.06591562e-01 6.24179910e-01 5.55964258e-01] [1.93408438e-01 1.24179910e-01 9.44035742e-01] [6.93408438e-01 3.75820090e-01 5.59642580e-02] [4.44035742e-01 3.06591562e-01 8.75820090e-01] [5.55964258e-01 8.06591562e-01 6.24179910e-01] [9.44035742e-01 1.93408438e-01 1.24179910e-01] [5.59642580e-02 6.93408438e-01 3.75820090e-01] [6.24179910e-01 5.59642580e-02 1.93408438e-01] [8.75820090e-01 9.44035742e-01 6.93408438e-01] [3.75820090e-01 5.55964258e-01 3.06591562e-01] [1.24179910e-01 4.44035742e-01 8.06591562e-01] [1.93408438e-01 6.24179910e-01 5.59642580e-02] [6.93408438e-01 8.75820090e-01 9.44035742e-01] [3.06591562e-01 3.75820090e-01 5.55964258e-01] [8.06591562e-01 1.24179910e-01 4.44035742e-01] [5.59642580e-02 1.93408438e-01 6.24179910e-01] [9.44035742e-01 6.93408438e-01 8.75820090e-01] [5.55964258e-01 3.06591562e-01 3.75820090e-01] [4.44035742e-01 8.06591562e-01 1.24179910e-01] [1.24179910e-01 5.55964258e-01 6.93408438e-01] [3.75820090e-01 4.44035742e-01 1.93408438e-01] [8.75820090e-01 5.59642580e-02 8.06591562e-01] [6.24179910e-01 9.44035742e-01 3.06591562e-01] [6.93408438e-01 1.24179910e-01 5.55964258e-01] [1.93408438e-01 3.75820090e-01 4.44035742e-01] [8.06591562e-01 8.75820090e-01 5.59642580e-02] [3.06591562e-01 6.24179910e-01 9.44035742e-01] [5.55964258e-01 6.93408438e-01 1.24179910e-01] [4.44035742e-01 1.93408438e-01 3.75820090e-01] [5.59642580e-02 8.06591562e-01 8.75820090e-01] [9.44035742e-01 3.06591562e-01 6.24179910e-01]] cellpar = Cell([[8.177053079043377, 4.3146701893753975e-36, 0.0], [-9.965741536721883e-37, 8.177053079043377, 0.0], [0.0, 0.0, 8.177053079043377]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.60979971e-09 -2.82211890e-30 -8.60074333e-30] [-2.60979971e-09 -7.52565041e-30 1.29011150e-29] [-2.60979971e-09 4.30037166e-30 3.44029733e-29] [ 2.60979971e-09 -6.45055749e-30 -3.44029733e-29] [-3.44029733e-29 2.60979971e-09 -1.29011150e-29] [ 6.23553891e-29 -2.60979971e-09 -1.50513008e-29] [-4.30037166e-29 -2.60979971e-09 -1.12884756e-29] [ 2.15018583e-30 2.60979971e-09 -1.53200740e-29] [-1.88141260e-30 -3.65531591e-29 2.60979971e-09] [-6.18178427e-30 2.58022300e-29 -2.60979971e-09] [ 6.45055749e-30 2.15018583e-29 -2.60979971e-09] [-6.45055749e-30 -3.44029733e-29 2.60979971e-09] [-2.60979971e-09 2.15018583e-30 3.22527875e-29] [ 2.60979971e-09 -1.29011150e-29 -8.17070616e-29] [ 2.60979971e-09 -3.22527875e-30 3.76282520e-30] [-2.60979971e-09 5.91301104e-30 3.44029733e-29] [ 2.36520441e-29 -2.60979971e-09 3.22527875e-30] [-5.59048316e-29 2.60979971e-09 3.22527875e-30] [ 3.22527875e-30 2.60979971e-09 -2.15018583e-30] [ 3.18068002e-46 -2.60979971e-09 -4.30037166e-30] [ 2.15018583e-30 2.58022300e-29 -2.60979971e-09] [-1.29011150e-29 -5.37546458e-29 2.60979971e-09] [ 5.91301104e-30 4.30037166e-30 2.60979971e-09] [ 5.37546458e-30 3.22527875e-29 -2.60979971e-09] [ 4.47740829e-12 3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 1.74774807e-09] [-1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 -4.47740829e-12 3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 -3.35007002e-09] [ 3.35007002e-09 -1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 -4.47740829e-12] [-3.35007002e-09 1.74774807e-09 4.47740829e-12] [ 4.47740829e-12 3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 1.74774807e-09] [-1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 -4.47740829e-12 3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 -3.35007002e-09] [ 3.35007002e-09 -1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 -4.47740829e-12] [-3.35007002e-09 1.74774807e-09 4.47740829e-12] [-4.47740829e-12 -3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 -1.74774807e-09] [ 1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 4.47740829e-12 -3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 3.35007002e-09] [-3.35007002e-09 1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 4.47740829e-12] [ 3.35007002e-09 -1.74774807e-09 -4.47740829e-12] [-4.47740829e-12 -3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 -1.74774807e-09] [ 1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 4.47740829e-12 -3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 3.35007002e-09] [-3.35007002e-09 1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 4.47740829e-12] [ 3.35007002e-09 -1.74774807e-09 -4.47740829e-12]] stress = [ 5.82859675e-11 5.82859675e-11 5.82859675e-11 0.00000000e+00 0.00000000e+00 -4.86997578e-65] energy per atom = -12.466148714123454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0