element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 15:06:13 -156.520659 1.026991 BFGS: 1 15:06:13 -156.527036 1.105918 BFGS: 2 15:06:13 -156.567556 0.454826 BFGS: 3 15:06:13 -156.583794 0.476631 BFGS: 4 15:06:13 -156.602592 0.375739 BFGS: 5 15:06:13 -156.646771 0.249988 BFGS: 6 15:06:14 -156.665460 0.300159 BFGS: 7 15:06:14 -156.696491 0.330627 BFGS: 8 15:06:14 -156.729361 0.393163 BFGS: 9 15:06:14 -156.764138 0.454810 BFGS: 10 15:06:14 -156.799776 0.517413 BFGS: 11 15:06:15 -156.837006 0.578779 BFGS: 12 15:06:16 -156.877381 0.582955 BFGS: 13 15:06:17 -156.917243 0.554595 BFGS: 14 15:06:18 -156.958432 0.504375 BFGS: 15 15:06:18 -156.997514 0.526957 BFGS: 16 15:06:19 -157.035992 0.639777 BFGS: 17 15:06:20 -157.073039 0.745195 BFGS: 18 15:06:20 -157.112106 0.756743 BFGS: 19 15:06:20 -157.153870 1.029372 BFGS: 20 15:06:20 -157.195672 1.031009 BFGS: 21 15:06:20 -157.236305 0.762457 BFGS: 22 15:06:21 -157.223569 3.341953 BFGS: 23 15:06:22 -157.240405 0.802149 BFGS: 24 15:06:22 -157.266633 1.543962 BFGS: 25 15:06:22 -157.288121 0.397499 BFGS: 26 15:06:23 -157.296480 0.298234 BFGS: 27 15:06:24 -157.303052 0.397597 BFGS: 28 15:06:24 -157.310032 0.170543 BFGS: 29 15:06:24 -157.318310 0.149141 BFGS: 30 15:06:25 -157.327141 0.206686 BFGS: 31 15:06:26 -157.332142 0.189994 BFGS: 32 15:06:27 -157.334714 0.106956 BFGS: 33 15:06:27 -157.338286 0.099326 BFGS: 34 15:06:28 -157.340128 0.100290 BFGS: 35 15:06:28 -157.342907 0.081948 BFGS: 36 15:06:29 -157.344224 0.085190 BFGS: 37 15:06:30 -157.346082 0.092288 BFGS: 38 15:06:30 -157.348529 0.102412 BFGS: 39 15:06:31 -157.351432 0.096878 BFGS: 40 15:06:32 -157.353386 0.084082 BFGS: 41 15:06:32 -157.354645 0.082500 BFGS: 42 15:06:32 -157.356449 0.057314 BFGS: 43 15:06:33 -157.357453 0.238413 BFGS: 44 15:06:34 -157.361373 0.146152 BFGS: 45 15:06:34 -157.367637 0.116852 BFGS: 46 15:06:35 -157.373309 0.116636 BFGS: 47 15:06:35 -157.379022 0.130581 BFGS: 48 15:06:35 -157.384831 0.156555 BFGS: 49 15:06:36 -157.390490 0.142010 BFGS: 50 15:06:36 -157.395608 0.141682 BFGS: 51 15:06:37 -157.400274 0.141900 BFGS: 52 15:06:37 -157.404406 0.140785 BFGS: 53 15:06:38 -157.407833 0.135978 BFGS: 54 15:06:38 -157.410438 0.124701 BFGS: 55 15:06:39 -157.412172 0.117448 BFGS: 56 15:06:39 -157.413665 0.117703 BFGS: 57 15:06:40 -157.416264 0.100869 BFGS: 58 15:06:40 -157.417849 0.108035 BFGS: 59 15:06:41 -157.419770 0.114610 BFGS: 60 15:06:41 -157.422363 0.116767 BFGS: 61 15:06:41 -157.426728 0.141015 BFGS: 62 15:06:42 -157.431658 0.140285 BFGS: 63 15:06:42 -157.435469 0.118778 BFGS: 64 15:06:43 -157.438771 0.099879 BFGS: 65 15:06:43 -157.441474 0.160429 BFGS: 66 15:06:44 -157.443534 0.172394 BFGS: 67 15:06:44 -157.445014 0.136625 BFGS: 68 15:06:44 -157.445881 0.047962 BFGS: 69 15:06:45 -157.445877 0.059592 BFGS: 70 15:06:45 -157.446013 0.036895 BFGS: 71 15:06:45 -157.446102 0.037275 BFGS: 72 15:06:46 -157.446315 0.038403 BFGS: 73 15:06:46 -157.446390 0.037875 BFGS: 74 15:06:47 -157.446411 0.036675 BFGS: 75 15:06:47 -157.446379 0.035411 BFGS: 76 15:06:47 -157.446326 0.034024 BFGS: 77 15:06:48 -157.446276 0.032493 BFGS: 78 15:06:48 -157.446224 0.030472 BFGS: 79 15:06:49 -157.446194 0.028567 BFGS: 80 15:06:49 -157.446192 0.027219 BFGS: 81 15:06:50 -157.446206 0.026239 BFGS: 82 15:06:50 -157.446236 0.025040 BFGS: 83 15:06:50 -157.446292 0.025989 BFGS: 84 15:06:51 -157.446381 0.028197 BFGS: 85 15:06:51 -157.446479 0.024973 BFGS: 86 15:06:51 -157.446529 0.021921 BFGS: 87 15:06:52 -157.446539 0.023640 BFGS: 88 15:06:52 -157.446541 0.024326 BFGS: 89 15:06:53 -157.446543 0.024737 BFGS: 90 15:06:53 -157.446547 0.025249 BFGS: 91 15:06:53 -157.446554 0.025831 BFGS: 92 15:06:54 -157.446568 0.026863 BFGS: 93 15:06:54 -157.446596 0.028326 BFGS: 94 15:06:55 -157.446647 0.030191 BFGS: 95 15:06:55 -157.446723 0.031462 BFGS: 96 15:06:55 -157.446792 0.030343 BFGS: 97 15:06:55 -157.446811 0.027149 BFGS: 98 15:06:56 -157.446802 0.025043 BFGS: 99 15:06:56 -157.446798 0.024476 BFGS: 100 15:06:56 -157.446796 0.024065 BFGS: 101 15:06:57 -157.446794 0.023348 BFGS: 102 15:06:57 -157.446796 0.022203 BFGS: 103 15:06:57 -157.446816 0.020236 BFGS: 104 15:06:58 -157.446885 0.024801 BFGS: 105 15:06:58 -157.447059 0.034685 BFGS: 106 15:06:59 -157.447260 0.038293 BFGS: 107 15:06:59 -157.447486 0.038277 BFGS: 108 15:06:59 -157.447721 0.035743 BFGS: 109 15:07:00 -157.447950 0.031288 BFGS: 110 15:07:00 -157.448155 0.025300 BFGS: 111 15:07:01 -157.448323 0.018013 BFGS: 112 15:07:01 -157.448440 0.009486 BFGS: 113 15:07:01 -157.448494 0.001183 BFGS: 114 15:07:02 -157.448502 0.000346 BFGS: 115 15:07:02 -157.448506 0.000129 BFGS: 116 15:07:02 -157.448505 0.000028 BFGS: 117 15:07:03 -157.448505 0.000009 BFGS: 118 15:07:03 -157.448505 0.000003 BFGS: 119 15:07:03 -157.448505 0.000001 BFGS: 120 15:07:04 -157.448505 0.000000 BFGS: 121 15:07:04 -157.448505 0.000000 BFGS: 122 15:07:04 -157.448505 0.000000 BFGS: 123 15:07:05 -157.448505 0.000000 Minimization converged after 123 steps. Maximum force component: 4.76772080557388e-09 eV/Angstrom Maximum stress component: 1.4339830043910572e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.0424613 0.01816086 0.78850959] [0.0424613 0.98183914 0.28850959] [0.5424613 0.51816086 0.78850959] [0.5424613 0.48183914 0.28850959] [0.32147087 0.81173002 0.67693475] [0.32147087 0.18826998 0.17693475] [0.82147087 0.31173002 0.67693475] [0.82147087 0.68826998 0.17693475] [0.47114474 0.10805147 0.71243723] [0.47114474 0.89194853 0.21243723] [0.97114474 0.60805147 0.71243723] [0.97114474 0.39194853 0.21243723] [0.63218423 0.93743796 0.97777964] [0.63218423 0.06256204 0.47777964] [0.13218423 0.43743796 0.97777964] [0.13218423 0.56256204 0.47777964] [0.35733325 0.96650749 0.7892591 ] [0.35733325 0.03349251 0.2892591 ] [0.85733325 0.46650749 0.7892591 ] [0.85733325 0.53349251 0.2892591 ] [0.24430562 0.62443256 0.66507968] [0.24430562 0.37556744 0.16507968] [0.74430562 0.12443256 0.66507968] [0.74430562 0.87556744 0.16507968]] cellpar = Cell([[4.9357023811697545, -5.934806173780051e-19, -0.024769089646306006], [4.255150134685611e-18, 8.353364126155359, 9.108776827690517e-18], [-4.443081890096225, 9.52699392926033e-18, 7.9610278464781805]]) forces = [[-4.43557490e-11 -6.55980561e-10 -4.07653272e-10] [-4.43557490e-11 6.55980561e-10 -4.07653272e-10] [-4.43557490e-11 -6.55980561e-10 -4.07653272e-10] [-4.43557490e-11 6.55980561e-10 -4.07653272e-10] [-6.74729451e-10 -5.37401252e-10 7.41676666e-11] [-6.74729451e-10 5.37401252e-10 7.41676666e-11] [-6.74729451e-10 -5.37401252e-10 7.41676666e-11] [-6.74729451e-10 5.37401252e-10 7.41676666e-11] [ 8.13402730e-10 1.14046155e-09 4.04007912e-10] [ 8.13402730e-10 -1.14046155e-09 4.04007912e-10] [ 8.13402730e-10 1.14046155e-09 4.04007912e-10] [ 8.13402730e-10 -1.14046155e-09 4.04007912e-10] [ 4.38447080e-10 8.08306097e-10 -2.88388053e-09] [ 4.38447080e-10 -8.08306097e-10 -2.88388053e-09] [ 4.38447080e-10 8.08306097e-10 -2.88388053e-09] [ 4.38447080e-10 -8.08306097e-10 -2.88388053e-09] [-6.57748507e-10 4.76772081e-09 -1.59467562e-09] [-6.57748507e-10 -4.76772081e-09 -1.59467562e-09] [-6.57748507e-10 4.76772081e-09 -1.59467562e-09] [-6.57748507e-10 -4.76772081e-09 -1.59467562e-09] [ 1.24983349e-10 -3.60985777e-09 4.40803964e-09] [ 1.24983349e-10 3.60985777e-09 4.40803964e-09] [ 1.24983349e-10 -3.60985777e-09 4.40803964e-09] [ 1.24983349e-10 3.60985777e-09 4.40803964e-09]] stress = [ 1.43398300e-10 -5.02715658e-11 -8.13271063e-11 -4.47731344e-29 1.58145222e-11 -1.23913071e-28] energy per atom = -6.464347758398845 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 15:07:08 -149.394642 3.561136 BFGS: 1 15:07:09 -150.339989 2.915070 BFGS: 2 15:07:09 -150.768459 1.957493 BFGS: 3 15:07:09 -151.206921 2.159244 BFGS: 4 15:07:10 -151.606625 2.595497 BFGS: 5 15:07:10 -152.028419 3.151596 BFGS: 6 15:07:11 -152.457895 4.787824 BFGS: 7 15:07:11 -152.774496 3.912622 BFGS: 8 15:07:11 -153.086824 3.898657 BFGS: 9 15:07:12 -153.316958 4.226550 BFGS: 10 15:07:12 -153.466030 5.668439 BFGS: 11 15:07:12 -153.574805 6.389827 BFGS: 12 15:07:13 -153.643748 5.523118 BFGS: 13 15:07:13 -153.761065 5.371156 BFGS: 14 15:07:13 -154.049954 4.598117 BFGS: 15 15:07:13 -154.168145 3.592951 BFGS: 16 15:07:14 -154.204853 2.805863 BFGS: 17 15:07:14 -154.267757 1.776817 BFGS: 18 15:07:14 -154.318907 2.129275 BFGS: 19 15:07:15 -154.405384 1.557681 BFGS: 20 15:07:15 -154.465753 1.207841 BFGS: 21 15:07:15 -154.519612 1.000423 BFGS: 22 15:07:16 -154.575055 0.926280 BFGS: 23 15:07:16 -154.625341 0.825746 BFGS: 24 15:07:17 -154.675350 0.759983 BFGS: 25 15:07:17 -154.724683 0.709201 BFGS: 26 15:07:17 -154.775996 0.642882 BFGS: 27 15:07:18 -154.821606 0.644228 BFGS: 28 15:07:18 -154.865856 0.689680 BFGS: 29 15:07:18 -154.908895 0.720430 BFGS: 30 15:07:19 -154.950034 0.734453 BFGS: 31 15:07:19 -154.988144 0.728625 BFGS: 32 15:07:19 -155.021823 0.698611 BFGS: 33 15:07:20 -155.051893 0.695518 BFGS: 34 15:07:20 -155.075714 0.664212 BFGS: 35 15:07:20 -155.092401 0.582569 BFGS: 36 15:07:21 -155.105721 0.484094 BFGS: 37 15:07:21 -155.117620 0.496455 BFGS: 38 15:07:21 -155.132481 0.509504 BFGS: 39 15:07:21 -155.147410 0.532672 BFGS: 40 15:07:22 -155.161079 0.773870 BFGS: 41 15:07:22 -155.187105 1.136172 BFGS: 42 15:07:22 -155.221598 0.463549 BFGS: 43 15:07:23 -155.247899 0.482537 BFGS: 44 15:07:23 -155.271925 0.512525 BFGS: 45 15:07:23 -155.283952 0.762151 BFGS: 46 15:07:23 -155.290607 0.793586 BFGS: 47 15:07:24 -155.306109 0.870777 BFGS: 48 15:07:24 -155.316894 0.734593 BFGS: 49 15:07:24 -155.325764 0.668706 BFGS: 50 15:07:24 -155.335074 0.533115 BFGS: 51 15:07:25 -155.342417 0.368494 BFGS: 52 15:07:25 -155.351631 0.307140 BFGS: 53 15:07:25 -155.360316 0.384466 BFGS: 54 15:07:25 -155.367258 0.469374 BFGS: 55 15:07:26 -155.372853 0.459173 BFGS: 56 15:07:26 -155.377928 0.454723 BFGS: 57 15:07:26 -155.381979 0.132436 BFGS: 58 15:07:26 -155.384259 0.266459 BFGS: 59 15:07:27 -155.387966 0.230701 BFGS: 60 15:07:27 -155.392183 0.214142 BFGS: 61 15:07:27 -155.395840 0.228583 BFGS: 62 15:07:28 -155.399488 0.244538 BFGS: 63 15:07:28 -155.404691 0.267415 BFGS: 64 15:07:28 -155.407121 0.297131 BFGS: 65 15:07:28 -155.411328 0.252833 BFGS: 66 15:07:29 -155.412634 0.244135 BFGS: 67 15:07:29 -155.415448 0.182245 BFGS: 68 15:07:29 -155.416761 0.150495 BFGS: 69 15:07:30 -155.418491 0.106610 BFGS: 70 15:07:30 -155.420244 0.088903 BFGS: 71 15:07:30 -155.422977 0.081704 BFGS: 72 15:07:30 -155.425603 0.111386 BFGS: 73 15:07:30 -155.427374 0.106795 BFGS: 74 15:07:30 -155.428738 0.124610 BFGS: 75 15:07:31 -155.430619 0.107547 BFGS: 76 15:07:31 -155.433635 0.157741 BFGS: 77 15:07:31 -155.436003 0.199102 BFGS: 78 15:07:32 -155.439149 0.223127 BFGS: 79 15:07:32 -155.441107 0.181278 BFGS: 80 15:07:32 -155.442652 0.088586 BFGS: 81 15:07:33 -155.443622 0.169606 BFGS: 82 15:07:33 -155.444960 0.096365 BFGS: 83 15:07:33 -155.445196 0.087173 BFGS: 84 15:07:33 -155.446147 0.046637 BFGS: 85 15:07:34 -155.445967 0.077509 BFGS: 86 15:07:34 -155.446420 0.051981 BFGS: 87 15:07:34 -155.447688 0.056374 BFGS: 88 15:07:35 -155.447743 0.066939 BFGS: 89 15:07:35 -155.447649 0.046940 BFGS: 90 15:07:35 -155.447600 0.032740 BFGS: 91 15:07:35 -155.447614 0.022819 BFGS: 92 15:07:36 -155.447695 0.025253 BFGS: 93 15:07:36 -155.447878 0.037190 BFGS: 94 15:07:36 -155.448129 0.045792 BFGS: 95 15:07:36 -155.448341 0.053606 BFGS: 96 15:07:36 -155.448433 0.047243 BFGS: 97 15:07:37 -155.448466 0.032191 BFGS: 98 15:07:37 -155.448495 0.023337 BFGS: 99 15:07:37 -155.448549 0.031162 BFGS: 100 15:07:37 -155.448665 0.078343 BFGS: 101 15:07:38 -155.448899 0.130150 BFGS: 102 15:07:38 -155.449283 0.155763 BFGS: 103 15:07:38 -155.449683 0.115005 BFGS: 104 15:07:38 -155.449876 0.044368 BFGS: 105 15:07:38 -155.449912 0.011286 BFGS: 106 15:07:38 -155.449910 0.009803 BFGS: 107 15:07:38 -155.449905 0.010422 BFGS: 108 15:07:38 -155.449897 0.011267 BFGS: 109 15:07:39 -155.449894 0.012210 BFGS: 110 15:07:39 -155.449909 0.017589 BFGS: 111 15:07:39 -155.449972 0.025596 BFGS: 112 15:07:40 -155.450104 0.026780 BFGS: 113 15:07:40 -155.450247 0.016664 BFGS: 114 15:07:40 -155.450322 0.005246 BFGS: 115 15:07:40 -155.450336 0.001681 BFGS: 116 15:07:41 -155.450336 0.000646 BFGS: 117 15:07:41 -155.450336 0.000155 BFGS: 118 15:07:41 -155.450336 0.000006 BFGS: 119 15:07:41 -155.450336 0.000003 BFGS: 120 15:07:42 -155.450336 0.000001 BFGS: 121 15:07:42 -155.450336 0.000001 BFGS: 122 15:07:42 -155.450336 0.000000 BFGS: 123 15:07:42 -155.450336 0.000000 BFGS: 124 15:07:43 -155.450336 0.000000 BFGS: 125 15:07:43 -155.450336 0.000000 Minimization converged after 125 steps. Maximum force component: 4.876455091877003e-09 eV/Angstrom Maximum stress component: 2.5452988556808945e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.19934653 0.90821526 0.96578359] [0.19934653 0.09178474 0.46578359] [0.69934653 0.40821526 0.96578359] [0.69934653 0.59178474 0.46578359] [0.91131472 0.99745793 0.74880233] [0.91131472 0.00254207 0.24880233] [0.41131472 0.49745793 0.74880233] [0.41131472 0.50254207 0.24880233] [0.48474977 0.03781765 0.14777848] [0.48474977 0.96218235 0.64777848] [0.98474977 0.53781765 0.14777848] [0.98474977 0.46218235 0.64777848] [0.5613156 0.25129777 0.47527828] [0.5613156 0.74870223 0.97527828] [0.0613156 0.75129777 0.47527828] [0.0613156 0.24870223 0.97527828] [0.51661509 0.45821405 0.48473232] [0.51661509 0.54178595 0.98473232] [0.01661509 0.95821405 0.48473232] [0.01661509 0.04178595 0.98473232] [0.43151828 0.08143714 0.42715501] [0.43151828 0.91856286 0.92715501] [0.93151828 0.58143714 0.42715501] [0.93151828 0.41856286 0.92715501]] cellpar = Cell([[6.895053358172961, -4.339336108034619e-19, -0.2021741414475784], [4.839206311294437e-19, 7.525301233338137, -1.8791920061170165e-17], [0.7516139804118361, -1.1413788219794328e-17, 5.63312483445173]]) forces = [[ 1.63805648e-10 1.49482062e-09 2.01324751e-10] [ 1.63805648e-10 -1.49482062e-09 2.01324751e-10] [ 1.63805648e-10 1.49482062e-09 2.01324751e-10] [ 1.63805648e-10 -1.49482062e-09 2.01324751e-10] [ 8.05109266e-10 3.50604532e-10 -3.82491388e-10] [ 8.05109266e-10 -3.50604532e-10 -3.82491388e-10] [ 8.05109266e-10 3.50604532e-10 -3.82491388e-10] [ 8.05109266e-10 -3.50604532e-10 -3.82491388e-10] [-3.62890265e-10 -2.38003176e-10 3.51143593e-10] [-3.62890265e-10 2.38003176e-10 3.51143593e-10] [-3.62890265e-10 -2.38003176e-10 3.51143593e-10] [-3.62890265e-10 2.38003176e-10 3.51143593e-10] [-1.17185751e-09 -1.75850671e-10 -7.45552928e-10] [-1.17185751e-09 1.75850671e-10 -7.45552928e-10] [-1.17185751e-09 -1.75850671e-10 -7.45552928e-10] [-1.17185751e-09 1.75850671e-10 -7.45552928e-10] [ 4.14572227e-10 4.87645509e-09 6.53648676e-10] [ 4.14572227e-10 -4.87645509e-09 6.53648676e-10] [ 4.14572227e-10 4.87645509e-09 6.53648676e-10] [ 4.14572227e-10 -4.87645509e-09 6.53648676e-10] [ 1.51256344e-10 -9.72408740e-10 -7.80685294e-11] [ 1.51256344e-10 9.72408740e-10 -7.80685294e-11] [ 1.51256344e-10 -9.72408740e-10 -7.80685294e-11] [ 1.51256344e-10 9.72408740e-10 -7.80685294e-11]] stress = [ 7.10792505e-11 1.87106161e-11 2.54529886e-10 -1.12440678e-30 1.21940311e-11 -3.16057204e-30] energy per atom = -6.381090704029822 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1