element(s): ['B', 'C'] AFLOW prototype label: AB5_hP6_156_a_a2b2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5522', '2.5035656', '0.006569931', '0.25991942', '0.66435996', '0.89980216', '0.33839924', '0.5819493'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.00656993] [0. 0. 0.25991942] [0.33333333 0.66666667 0.66435996] [0.33333333 0.66666667 0.89980216] [0.66666667 0.33333333 0.33839924] [0.66666667 0.33333333 0.5819493 ]] spacegroup = 156 cell = [[2.5522, 0, 0], [-1.2761, 2.2102700355386, 0], [0, 0, 6.3896]] ========================================= Step Time Energy fmax BFGS: 0 09:23:36 -97.270454 15.3419 BFGS: 1 09:23:37 -99.511889 13.7731 BFGS: 2 09:23:37 -101.593744 12.1554 BFGS: 3 09:23:37 -103.319438 10.9008 BFGS: 4 09:23:37 -104.720412 8.5886 BFGS: 5 09:23:37 -105.739662 6.0978 BFGS: 6 09:23:37 -106.327880 6.5877 BFGS: 7 09:23:37 -106.435676 4.5916 BFGS: 8 09:23:37 -106.521353 1.2951 BFGS: 9 09:23:37 -106.525145 0.3618 BFGS: 10 09:23:37 -106.530354 0.6381 BFGS: 11 09:23:37 -106.556081 0.7268 BFGS: 12 09:23:37 -106.594121 2.0193 BFGS: 13 09:23:37 -106.681337 5.8329 BFGS: 14 09:23:37 -106.732975 11.2548 BFGS: 15 09:23:37 -106.614432 9.3057 BFGS: 16 09:23:37 -106.883038 3.9673 BFGS: 17 09:23:37 -106.979201 7.0851 BFGS: 18 09:23:37 -107.144069 10.9967 BFGS: 19 09:23:37 -107.326208 14.9917 BFGS: 20 09:23:37 -107.472082 19.2298 BFGS: 21 09:23:37 -107.436404 10.7367 BFGS: 22 09:23:38 -107.843880 7.4948 BFGS: 23 09:23:38 -108.232777 6.4881 BFGS: 24 09:23:38 -108.605427 7.4577 BFGS: 25 09:23:38 -108.987197 9.3772 BFGS: 26 09:23:38 -109.380274 12.5448 BFGS: 27 09:23:38 -109.786553 15.6379 BFGS: 28 09:23:38 -110.203379 18.6066 BFGS: 29 09:23:38 -110.632465 21.6577 BFGS: 30 09:23:38 -111.066817 25.0064 BFGS: 31 09:23:38 -111.515122 29.0918 BFGS: 32 09:23:38 -111.958892 33.8194 BFGS: 33 09:23:38 -112.415377 38.1856 BFGS: 34 09:23:38 -112.873238 43.0359 BFGS: 35 09:23:38 -113.342881 47.6854 BFGS: 36 09:23:38 -113.815472 52.7104 BFGS: 37 09:23:38 -114.297159 57.3471 BFGS: 38 09:23:38 -114.781820 62.5647 BFGS: 39 09:23:38 -115.279871 67.2656 BFGS: 40 09:23:38 -115.774820 72.5444 BFGS: 41 09:23:38 -116.279053 77.5913 BFGS: 42 09:23:38 -116.784495 82.8971 BFGS: 43 09:23:39 -117.340211 87.1020 BFGS: 44 09:23:39 -117.905986 90.9977 BFGS: 45 09:23:39 -118.487139 95.5221 BFGS: 46 09:23:39 -119.103827 100.3799 BFGS: 47 09:23:39 -119.760638 104.1951 BFGS: 48 09:23:39 -120.577032 111.3515 BFGS: 49 09:23:39 -121.426319 135.5109 BFGS: 50 09:23:39 -122.391737 140.9035 BFGS: 51 09:23:39 -123.415751 140.8228 BFGS: 52 09:23:39 -124.314068 133.8522 BFGS: 53 09:23:39 -125.502900 134.5139 BFGS: 54 09:23:39 -126.898390 137.9295 BFGS: 55 09:23:39 -128.446972 140.6841 BFGS: 56 09:23:39 -130.223389 144.4515 BFGS: 57 09:23:39 -132.199568 147.8847 BFGS: 58 09:23:39 -134.432463 151.8735 BFGS: 59 09:23:39 -136.941733 156.0749 BFGS: 60 09:23:39 -139.704634 159.9370 BFGS: 61 09:23:39 -142.784072 164.0836 BFGS: 62 09:23:39 -146.118048 167.4492 BFGS: 63 09:23:39 -149.739601 170.3237 BFGS: 64 09:23:39 -153.570310 172.1379 BFGS: 65 09:23:40 -157.563379 172.8480 BFGS: 66 09:23:40 -161.602833 172.2674 BFGS: 67 09:23:40 -165.716464 171.2588 BFGS: 68 09:23:40 -169.792517 169.9414 BFGS: 69 09:23:40 -174.034346 169.8208 BFGS: 70 09:23:40 -178.063507 169.0818 BFGS: 71 09:23:40 -180.815764 161.1059 BFGS: 72 09:23:40 -184.986113 160.0738 BFGS: 73 09:23:40 -187.861566 149.7732 BFGS: 74 09:23:40 -192.405424 151.5016 BFGS: 75 09:23:40 -196.546711 151.3162 BFGS: 76 09:23:40 -200.477230 149.3696 BFGS: 77 09:23:40 -204.193042 146.6317 BFGS: 78 09:23:40 -207.635738 140.9710 BFGS: 79 09:23:40 -210.806322 135.9814 BFGS: 80 09:23:40 -213.645329 125.6287 BFGS: 81 09:23:40 -216.170703 119.0909 BFGS: 82 09:23:40 -218.335109 105.4011 BFGS: 83 09:23:41 -220.172506 95.3914 BFGS: 84 09:23:41 -221.662848 80.7614 BFGS: 85 09:23:41 -222.838548 68.2432 BFGS: 86 09:23:41 -223.729762 53.0366 BFGS: 87 09:23:41 -224.356860 40.1049 BFGS: 88 09:23:41 -224.749183 24.9230 BFGS: 89 09:23:41 -224.936043 14.0074 BFGS: 90 09:23:41 -224.960919 5.2609 BFGS: 91 09:23:41 -224.964440 5.6046 BFGS: 92 09:23:41 -224.966232 5.1515 BFGS: 93 09:23:41 -224.969673 4.3831 BFGS: 94 09:23:41 -224.978869 5.0716 BFGS: 95 09:23:41 -225.003222 6.8264 BFGS: 96 09:23:41 -225.046296 8.8420 BFGS: 97 09:23:42 -225.095993 10.6416 BFGS: 98 09:23:42 -225.149754 12.3759 BFGS: 99 09:23:42 -225.205378 14.0608 BFGS: 100 09:23:42 -225.262606 15.7170 BFGS: 101 09:23:42 -225.316752 17.6165 BFGS: 102 09:23:42 -225.369325 19.6921 BFGS: 103 09:23:42 -225.425492 21.6893 BFGS: 104 09:23:42 -225.486950 23.8285 BFGS: 105 09:23:42 -225.555060 25.7548 BFGS: 106 09:23:42 -225.637102 27.6797 BFGS: 107 09:23:43 -225.740060 29.5179 BFGS: 108 09:23:43 -225.868269 31.2253 BFGS: 109 09:23:43 -226.024672 32.7998 BFGS: 110 09:23:43 -226.215567 34.3579 BFGS: 111 09:23:43 -226.444533 35.7095 BFGS: 112 09:23:43 -226.715488 37.0205 BFGS: 113 09:23:43 -227.033886 38.2806 BFGS: 114 09:23:43 -227.405512 39.4953 BFGS: 115 09:23:43 -227.838503 40.7029 BFGS: 116 09:23:44 -228.343580 41.8617 BFGS: 117 09:23:44 -228.930468 43.0578 BFGS: 118 09:23:44 -229.610215 44.2539 BFGS: 119 09:23:44 -230.400605 45.8862 BFGS: 120 09:23:44 -231.324064 47.9410 BFGS: 121 09:23:44 -232.402039 50.2209 BFGS: 122 09:23:44 -233.664483 52.7705 BFGS: 123 09:23:44 -235.138356 55.4581 BFGS: 124 09:23:44 -236.842880 57.9760 BFGS: 125 09:23:44 -238.754614 59.4413 BFGS: 126 09:23:45 -240.717887 57.8360 BFGS: 127 09:23:45 -242.430080 55.9082 BFGS: 128 09:23:45 -243.689149 56.2627 BFGS: 129 09:23:45 -244.621481 54.7178 BFGS: 130 09:23:45 -245.372726 48.4971 BFGS: 131 09:23:45 -245.872434 34.2420 BFGS: 132 09:23:45 -246.000585 19.6832 BFGS: 133 09:23:46 -246.058001 18.8147 BFGS: 134 09:23:46 -246.522319 15.4619 BFGS: 135 09:23:46 -246.748383 10.8666 BFGS: 136 09:23:46 -246.830957 6.5173 BFGS: 137 09:23:46 -246.848842 1.7133 BFGS: 138 09:23:46 -246.852180 0.6852 BFGS: 139 09:23:46 -246.852501 0.2549 BFGS: 140 09:23:46 -246.852533 0.0448 BFGS: 141 09:23:46 -246.852534 0.0048 BFGS: 142 09:23:46 -246.852534 0.0005 BFGS: 143 09:23:46 -246.852534 0.0001 BFGS: 144 09:23:46 -246.852534 0.0000 BFGS: 145 09:23:46 -246.852534 0.0000 BFGS: 146 09:23:47 -246.852534 0.0000 BFGS: 147 09:23:47 -246.852534 0.0000 BFGS: 148 09:23:47 -246.852534 0.0000 BFGS: 149 09:23:47 -246.852534 0.0000 BFGS: 150 09:23:47 -246.852534 0.0000 BFGS: 151 09:23:47 -246.852534 0.0000 Minimization converged after 151 steps. Maximum force component: 2.8441063577595155e-09 eV/Angstrom Maximum stress component: 5.7501074641384294e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C'] basis = [[5.10532269e-32 1.51214949e-31 3.61634373e-02] [9.19769729e-31 1.51214949e-30 2.22328816e-01] [3.33333333e-01 6.66666667e-01 6.97522986e-01] [3.33333333e-01 6.66666667e-01 8.74985334e-01] [6.66666667e-01 3.33333333e-01 3.71374771e-01] [6.66666667e-01 3.33333333e-01 5.48624667e-01]] cellpar = Cell([[1.5059657103339075, -4.409632770402685e-17, 2.2082306957585328e-16], [-0.7529828551669537, 1.3042045623774399, 1.2820111846744443e-15], [1.4911514134994981e-15, 1.0794610825728096e-14, 8.10103936742205]]) forces = [[ 1.77908335e-25 1.28789821e-24 9.66529897e-10] [ 3.18569613e-25 2.30616084e-24 1.73070619e-09] [-3.21327239e-25 -2.32604383e-24 -1.74563602e-09] [-3.19336231e-25 -2.31171047e-24 -1.73487102e-09] [-3.79314539e-25 -2.74590011e-24 -2.06071764e-09] [ 5.23499562e-25 3.78977422e-24 2.84410636e-09]] stress = [-5.75010746e-11 -5.75010746e-11 4.43205277e-11 2.93015827e-26 4.08535721e-27 2.94956896e-25] energy per atom = -41.142089014580726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0