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 11:56:22 -156.520659 1.0270 BFGS: 1 11:56:22 -156.527036 1.1059 BFGS: 2 11:56:22 -156.567556 0.4548 BFGS: 3 11:56:22 -156.583794 0.4766 BFGS: 4 11:56:22 -156.602592 0.3757 BFGS: 5 11:56:22 -156.646771 0.2500 BFGS: 6 11:56:22 -156.665460 0.3002 BFGS: 7 11:56:22 -156.696491 0.3306 BFGS: 8 11:56:22 -156.729361 0.3932 BFGS: 9 11:56:22 -156.764138 0.4548 BFGS: 10 11:56:22 -156.799776 0.5174 BFGS: 11 11:56:22 -156.837006 0.5788 BFGS: 12 11:56:23 -156.877381 0.5830 BFGS: 13 11:56:23 -156.917243 0.5546 BFGS: 14 11:56:23 -156.958432 0.5044 BFGS: 15 11:56:23 -156.997514 0.5270 BFGS: 16 11:56:23 -157.035992 0.6398 BFGS: 17 11:56:23 -157.073039 0.7452 BFGS: 18 11:56:24 -157.112106 0.7567 BFGS: 19 11:56:24 -157.153870 1.0294 BFGS: 20 11:56:24 -157.195672 1.0310 BFGS: 21 11:56:24 -157.236305 0.7625 BFGS: 22 11:56:24 -157.223569 3.3420 BFGS: 23 11:56:25 -157.240405 0.8021 BFGS: 24 11:56:25 -157.266633 1.5440 BFGS: 25 11:56:25 -157.288121 0.3975 BFGS: 26 11:56:25 -157.296480 0.2982 BFGS: 27 11:56:25 -157.303052 0.3976 BFGS: 28 11:56:25 -157.310032 0.1705 BFGS: 29 11:56:25 -157.318310 0.1491 BFGS: 30 11:56:25 -157.327141 0.2067 BFGS: 31 11:56:25 -157.332142 0.1900 BFGS: 32 11:56:25 -157.334714 0.1070 BFGS: 33 11:56:25 -157.338286 0.0993 BFGS: 34 11:56:26 -157.340128 0.1003 BFGS: 35 11:56:26 -157.342907 0.0819 BFGS: 36 11:56:26 -157.344224 0.0852 BFGS: 37 11:56:26 -157.346082 0.0923 BFGS: 38 11:56:26 -157.348529 0.1024 BFGS: 39 11:56:26 -157.351432 0.0969 BFGS: 40 11:56:26 -157.353386 0.0841 BFGS: 41 11:56:26 -157.354645 0.0825 BFGS: 42 11:56:26 -157.356449 0.0573 BFGS: 43 11:56:26 -157.357453 0.2384 BFGS: 44 11:56:26 -157.361373 0.1462 BFGS: 45 11:56:26 -157.367637 0.1169 BFGS: 46 11:56:27 -157.373309 0.1166 BFGS: 47 11:56:27 -157.379022 0.1306 BFGS: 48 11:56:27 -157.384831 0.1566 BFGS: 49 11:56:27 -157.390490 0.1420 BFGS: 50 11:56:27 -157.395608 0.1417 BFGS: 51 11:56:27 -157.400274 0.1419 BFGS: 52 11:56:27 -157.404406 0.1408 BFGS: 53 11:56:27 -157.407833 0.1360 BFGS: 54 11:56:27 -157.410438 0.1247 BFGS: 55 11:56:28 -157.412172 0.1174 BFGS: 56 11:56:28 -157.413665 0.1177 BFGS: 57 11:56:28 -157.416264 0.1009 BFGS: 58 11:56:28 -157.417849 0.1080 BFGS: 59 11:56:28 -157.419770 0.1146 BFGS: 60 11:56:28 -157.422363 0.1168 BFGS: 61 11:56:28 -157.426728 0.1410 BFGS: 62 11:56:28 -157.431658 0.1403 BFGS: 63 11:56:28 -157.435469 0.1188 BFGS: 64 11:56:28 -157.438771 0.0999 BFGS: 65 11:56:28 -157.441474 0.1604 BFGS: 66 11:56:28 -157.443534 0.1724 BFGS: 67 11:56:29 -157.445014 0.1366 BFGS: 68 11:56:29 -157.445881 0.0480 BFGS: 69 11:56:29 -157.445877 0.0596 BFGS: 70 11:56:29 -157.446013 0.0369 BFGS: 71 11:56:29 -157.446102 0.0373 BFGS: 72 11:56:29 -157.446315 0.0384 BFGS: 73 11:56:29 -157.446390 0.0379 BFGS: 74 11:56:29 -157.446411 0.0367 BFGS: 75 11:56:30 -157.446379 0.0354 BFGS: 76 11:56:30 -157.446326 0.0340 BFGS: 77 11:56:30 -157.446276 0.0325 BFGS: 78 11:56:30 -157.446224 0.0305 BFGS: 79 11:56:30 -157.446194 0.0286 BFGS: 80 11:56:31 -157.446192 0.0272 BFGS: 81 11:56:31 -157.446206 0.0262 BFGS: 82 11:56:31 -157.446236 0.0250 BFGS: 83 11:56:32 -157.446292 0.0260 BFGS: 84 11:56:32 -157.446381 0.0282 BFGS: 85 11:56:32 -157.446479 0.0250 BFGS: 86 11:56:32 -157.446529 0.0219 BFGS: 87 11:56:32 -157.446539 0.0236 BFGS: 88 11:56:32 -157.446541 0.0243 BFGS: 89 11:56:32 -157.446543 0.0247 BFGS: 90 11:56:32 -157.446547 0.0252 BFGS: 91 11:56:32 -157.446554 0.0258 BFGS: 92 11:56:33 -157.446568 0.0269 BFGS: 93 11:56:33 -157.446596 0.0283 BFGS: 94 11:56:33 -157.446647 0.0302 BFGS: 95 11:56:33 -157.446723 0.0315 BFGS: 96 11:56:33 -157.446792 0.0303 BFGS: 97 11:56:33 -157.446811 0.0271 BFGS: 98 11:56:33 -157.446802 0.0250 BFGS: 99 11:56:33 -157.446798 0.0245 BFGS: 100 11:56:33 -157.446796 0.0241 BFGS: 101 11:56:33 -157.446794 0.0233 BFGS: 102 11:56:34 -157.446796 0.0222 BFGS: 103 11:56:34 -157.446816 0.0202 BFGS: 104 11:56:34 -157.446885 0.0248 BFGS: 105 11:56:34 -157.447059 0.0347 BFGS: 106 11:56:34 -157.447260 0.0383 BFGS: 107 11:56:34 -157.447486 0.0383 BFGS: 108 11:56:34 -157.447721 0.0357 BFGS: 109 11:56:34 -157.447950 0.0313 BFGS: 110 11:56:34 -157.448155 0.0253 BFGS: 111 11:56:34 -157.448323 0.0180 BFGS: 112 11:56:34 -157.448440 0.0095 BFGS: 113 11:56:34 -157.448494 0.0012 BFGS: 114 11:56:34 -157.448502 0.0003 BFGS: 115 11:56:34 -157.448506 0.0001 BFGS: 116 11:56:35 -157.448505 0.0000 BFGS: 117 11:56:35 -157.448505 0.0000 BFGS: 118 11:56:35 -157.448505 0.0000 BFGS: 119 11:56:35 -157.448505 0.0000 BFGS: 120 11:56:35 -157.448505 0.0000 BFGS: 121 11:56:35 -157.448505 0.0000 BFGS: 122 11:56:35 -157.448505 0.0000 BFGS: 123 11:56:35 -157.448505 0.0000 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 11:56:37 -149.394642 3.5611 BFGS: 1 11:56:38 -150.339989 2.9151 BFGS: 2 11:56:38 -150.768459 1.9575 BFGS: 3 11:56:38 -151.206921 2.1592 BFGS: 4 11:56:38 -151.606625 2.5955 BFGS: 5 11:56:38 -152.028419 3.1516 BFGS: 6 11:56:38 -152.457895 4.7878 BFGS: 7 11:56:38 -152.774496 3.9126 BFGS: 8 11:56:38 -153.086824 3.8987 BFGS: 9 11:56:39 -153.316958 4.2265 BFGS: 10 11:56:39 -153.466030 5.6684 BFGS: 11 11:56:39 -153.574805 6.3898 BFGS: 12 11:56:39 -153.643748 5.5231 BFGS: 13 11:56:39 -153.761065 5.3712 BFGS: 14 11:56:39 -154.049954 4.5981 BFGS: 15 11:56:39 -154.168145 3.5930 BFGS: 16 11:56:39 -154.204853 2.8059 BFGS: 17 11:56:39 -154.267757 1.7768 BFGS: 18 11:56:40 -154.318907 2.1293 BFGS: 19 11:56:40 -154.405384 1.5577 BFGS: 20 11:56:40 -154.465753 1.2078 BFGS: 21 11:56:40 -154.519612 1.0004 BFGS: 22 11:56:40 -154.575055 0.9263 BFGS: 23 11:56:40 -154.625341 0.8257 BFGS: 24 11:56:41 -154.675350 0.7600 BFGS: 25 11:56:41 -154.724683 0.7092 BFGS: 26 11:56:41 -154.775996 0.6429 BFGS: 27 11:56:41 -154.821606 0.6442 BFGS: 28 11:56:41 -154.865856 0.6897 BFGS: 29 11:56:41 -154.908895 0.7204 BFGS: 30 11:56:42 -154.950034 0.7345 BFGS: 31 11:56:42 -154.988144 0.7286 BFGS: 32 11:56:42 -155.021823 0.6986 BFGS: 33 11:56:43 -155.051893 0.6955 BFGS: 34 11:56:43 -155.075714 0.6642 BFGS: 35 11:56:43 -155.092401 0.5826 BFGS: 36 11:56:43 -155.105721 0.4841 BFGS: 37 11:56:44 -155.117620 0.4965 BFGS: 38 11:56:44 -155.132481 0.5095 BFGS: 39 11:56:44 -155.147410 0.5327 BFGS: 40 11:56:45 -155.161079 0.7739 BFGS: 41 11:56:45 -155.187105 1.1362 BFGS: 42 11:56:45 -155.221598 0.4635 BFGS: 43 11:56:45 -155.247899 0.4825 BFGS: 44 11:56:46 -155.271925 0.5125 BFGS: 45 11:56:46 -155.283952 0.7622 BFGS: 46 11:56:46 -155.290607 0.7936 BFGS: 47 11:56:47 -155.306109 0.8708 BFGS: 48 11:56:47 -155.316894 0.7346 BFGS: 49 11:56:47 -155.325764 0.6687 BFGS: 50 11:56:47 -155.335074 0.5331 BFGS: 51 11:56:48 -155.342417 0.3685 BFGS: 52 11:56:48 -155.351631 0.3071 BFGS: 53 11:56:48 -155.360316 0.3845 BFGS: 54 11:56:49 -155.367258 0.4694 BFGS: 55 11:56:49 -155.372853 0.4592 BFGS: 56 11:56:49 -155.377928 0.4547 BFGS: 57 11:56:49 -155.381979 0.1324 BFGS: 58 11:56:50 -155.384259 0.2665 BFGS: 59 11:56:50 -155.387966 0.2307 BFGS: 60 11:56:50 -155.392183 0.2141 BFGS: 61 11:56:50 -155.395840 0.2286 BFGS: 62 11:56:51 -155.399488 0.2445 BFGS: 63 11:56:51 -155.404691 0.2674 BFGS: 64 11:56:51 -155.407121 0.2971 BFGS: 65 11:56:52 -155.411328 0.2528 BFGS: 66 11:56:52 -155.412634 0.2441 BFGS: 67 11:56:52 -155.415448 0.1822 BFGS: 68 11:56:52 -155.416761 0.1505 BFGS: 69 11:56:53 -155.418491 0.1066 BFGS: 70 11:56:53 -155.420244 0.0889 BFGS: 71 11:56:53 -155.422977 0.0817 BFGS: 72 11:56:54 -155.425603 0.1114 BFGS: 73 11:56:54 -155.427374 0.1068 BFGS: 74 11:56:54 -155.428738 0.1246 BFGS: 75 11:56:54 -155.430619 0.1075 BFGS: 76 11:56:55 -155.433635 0.1577 BFGS: 77 11:56:55 -155.436003 0.1991 BFGS: 78 11:56:55 -155.439149 0.2231 BFGS: 79 11:56:55 -155.441107 0.1813 BFGS: 80 11:56:56 -155.442652 0.0886 BFGS: 81 11:56:56 -155.443622 0.1696 BFGS: 82 11:56:56 -155.444960 0.0964 BFGS: 83 11:56:57 -155.445196 0.0872 BFGS: 84 11:56:57 -155.446147 0.0466 BFGS: 85 11:56:57 -155.445967 0.0775 BFGS: 86 11:56:57 -155.446420 0.0520 BFGS: 87 11:56:58 -155.447688 0.0564 BFGS: 88 11:56:58 -155.447743 0.0669 BFGS: 89 11:56:58 -155.447649 0.0469 BFGS: 90 11:56:59 -155.447600 0.0327 BFGS: 91 11:56:59 -155.447614 0.0228 BFGS: 92 11:56:59 -155.447695 0.0253 BFGS: 93 11:57:00 -155.447878 0.0372 BFGS: 94 11:57:00 -155.448129 0.0458 BFGS: 95 11:57:00 -155.448341 0.0536 BFGS: 96 11:57:00 -155.448433 0.0472 BFGS: 97 11:57:01 -155.448466 0.0322 BFGS: 98 11:57:01 -155.448495 0.0233 BFGS: 99 11:57:01 -155.448549 0.0312 BFGS: 100 11:57:01 -155.448665 0.0783 BFGS: 101 11:57:02 -155.448899 0.1301 BFGS: 102 11:57:02 -155.449283 0.1558 BFGS: 103 11:57:02 -155.449683 0.1150 BFGS: 104 11:57:02 -155.449876 0.0444 BFGS: 105 11:57:03 -155.449912 0.0113 BFGS: 106 11:57:03 -155.449910 0.0098 BFGS: 107 11:57:03 -155.449905 0.0104 BFGS: 108 11:57:03 -155.449897 0.0113 BFGS: 109 11:57:04 -155.449894 0.0122 BFGS: 110 11:57:04 -155.449909 0.0176 BFGS: 111 11:57:04 -155.449972 0.0256 BFGS: 112 11:57:05 -155.450104 0.0268 BFGS: 113 11:57:05 -155.450247 0.0167 BFGS: 114 11:57:05 -155.450322 0.0052 BFGS: 115 11:57:06 -155.450336 0.0017 BFGS: 116 11:57:06 -155.450336 0.0006 BFGS: 117 11:57:06 -155.450336 0.0002 BFGS: 118 11:57:06 -155.450336 0.0000 BFGS: 119 11:57:07 -155.450336 0.0000 BFGS: 120 11:57:07 -155.450336 0.0000 BFGS: 121 11:57:07 -155.450336 0.0000 BFGS: 122 11:57:08 -155.450336 0.0000 BFGS: 123 11:57:08 -155.450336 0.0000 BFGS: 124 11:57:08 -155.450336 0.0000 BFGS: 125 11:57:08 -155.450336 0.0000 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