element(s):
['N', 'O']
AFLOW prototype label:
A2B5_hP14_194_bc_fh
Parameter names:
['a', 'c/a', 'z3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6013', '1.1782086', '0.42288663', '0.86938668']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'N', 'O', 'O']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]
[0.33333333 0.66666667 0.42288663]
[0.86938668 0.73877336 0.25 ]]
spacegroup = 194
cell = [[5.6013, 0, 0], [-2.80065, 4.8508680942178, 0], [0, 0, 6.5995]]
=========================================
Step Time Energy fmax
BFGS: 0 15:57:11 -43.221340 12.9927
BFGS: 1 15:57:11 -45.784366 4.1246
BFGS: 2 15:57:11 -45.309235 16.0190
BFGS: 3 15:57:11 -45.791758 3.0894
BFGS: 4 15:57:11 -45.796698 4.3062
BFGS: 5 15:57:11 -45.809229 0.3685
BFGS: 6 15:57:11 -45.808271 0.2924
BFGS: 7 15:57:11 -45.816339 0.2521
BFGS: 8 15:57:11 -45.846277 0.6260
BFGS: 9 15:57:11 -45.875426 0.8802
BFGS: 10 15:57:11 -45.904107 0.9743
BFGS: 11 15:57:11 -45.932185 0.9802
BFGS: 12 15:57:11 -45.959456 0.9334
BFGS: 13 15:57:11 -45.985745 0.8545
BFGS: 14 15:57:11 -46.010933 0.7558
BFGS: 15 15:57:11 -46.034955 0.6457
BFGS: 16 15:57:12 -46.057786 0.5293
BFGS: 17 15:57:12 -46.079437 0.4231
BFGS: 18 15:57:12 -46.099936 0.3846
BFGS: 19 15:57:12 -46.119326 0.3462
BFGS: 20 15:57:12 -46.137653 0.3082
BFGS: 21 15:57:12 -46.154969 0.2710
BFGS: 22 15:57:12 -46.171327 0.2347
BFGS: 23 15:57:12 -46.186777 0.2631
BFGS: 24 15:57:12 -46.201370 0.3614
BFGS: 25 15:57:12 -46.215154 0.4548
BFGS: 26 15:57:12 -46.228174 0.5430
BFGS: 27 15:57:12 -46.240473 0.6259
BFGS: 28 15:57:12 -46.252092 0.7033
BFGS: 29 15:57:12 -46.263067 0.7752
BFGS: 30 15:57:12 -46.273434 0.8413
BFGS: 31 15:57:12 -46.283225 0.9015
BFGS: 32 15:57:12 -46.292468 0.9555
BFGS: 33 15:57:12 -46.301191 1.0033
BFGS: 34 15:57:12 -46.309416 1.0444
BFGS: 35 15:57:12 -46.317168 1.0788
BFGS: 36 15:57:12 -46.324466 1.1063
BFGS: 37 15:57:12 -46.331333 1.1269
BFGS: 38 15:57:12 -46.337787 1.1406
BFGS: 39 15:57:12 -46.343847 1.1472
BFGS: 40 15:57:12 -46.349529 1.1469
BFGS: 41 15:57:12 -46.354850 1.1398
BFGS: 42 15:57:12 -46.359824 1.1260
BFGS: 43 15:57:12 -46.364465 1.1058
BFGS: 44 15:57:12 -46.368787 1.0795
BFGS: 45 15:57:12 -46.372802 1.0476
BFGS: 46 15:57:12 -46.376520 1.0104
BFGS: 47 15:57:12 -46.379953 0.9685
BFGS: 48 15:57:12 -46.383108 0.9220
BFGS: 49 15:57:12 -46.385995 0.8715
BFGS: 50 15:57:12 -46.388619 0.8173
BFGS: 51 15:57:12 -46.390989 0.7597
BFGS: 52 15:57:12 -46.393110 0.6990
BFGS: 53 15:57:12 -46.394988 0.6355
BFGS: 54 15:57:12 -46.396627 0.5693
BFGS: 55 15:57:12 -46.398033 0.5002
BFGS: 56 15:57:12 -46.399209 0.4279
BFGS: 57 15:57:12 -46.400158 0.3523
BFGS: 58 15:57:12 -46.400885 0.2729
BFGS: 59 15:57:12 -46.401392 0.1887
BFGS: 60 15:57:12 -46.401683 0.0970
BFGS: 61 15:57:12 -46.401759 0.0122
BFGS: 62 15:57:12 -46.401759 0.0019
BFGS: 63 15:57:12 -46.401759 0.0023
BFGS: 64 15:57:12 -46.401758 0.0007
BFGS: 65 15:57:12 -46.401758 0.0012
BFGS: 66 15:57:13 -46.401758 0.0024
BFGS: 67 15:57:13 -46.401757 0.0052
BFGS: 68 15:57:13 -46.401757 0.0090
BFGS: 69 15:57:13 -46.401756 0.0147
BFGS: 70 15:57:13 -46.401756 0.0210
BFGS: 71 15:57:13 -46.401757 0.0228
BFGS: 72 15:57:13 -46.401761 0.0149
BFGS: 73 15:57:13 -46.401766 0.0163
BFGS: 74 15:57:13 -46.401771 0.0158
BFGS: 75 15:57:13 -46.401773 0.0033
BFGS: 76 15:57:13 -46.401774 0.0003
BFGS: 77 15:57:13 -46.401774 0.0001
BFGS: 78 15:57:13 -46.401774 0.0000
BFGS: 79 15:57:13 -46.401774 0.0000
BFGS: 80 15:57:13 -46.401774 0.0000
Minimization converged after 80 steps.
Maximum force component: 1.7638904922929927e-09 eV/Angstrom
Maximum stress component: 2.4400466330552283e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[4.38606819e-34 0.00000000e+00 2.50000000e-01]
[0.00000000e+00 4.72164740e-34 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 4.06131032e-01]
[6.66666667e-01 3.33333333e-01 9.06131032e-01]
[6.66666667e-01 3.33333333e-01 5.93868968e-01]
[3.33333333e-01 6.66666667e-01 9.38689683e-02]
[8.89617980e-01 7.79235959e-01 2.50000000e-01]
[2.20764041e-01 1.10382020e-01 2.50000000e-01]
[8.89617980e-01 1.10382020e-01 2.50000000e-01]
[1.10382020e-01 2.20764041e-01 7.50000000e-01]
[7.79235959e-01 8.89617980e-01 7.50000000e-01]
[1.10382020e-01 8.89617980e-01 7.50000000e-01]]
cellpar = Cell([[6.700839351299242, -9.879937029518275e-18, -3.6534475378103617e-36], [-3.350419675649621, 5.803097104903581, -1.850863824469949e-36], [8.643426680714916e-36, -1.0379578530534274e-35, 7.629077550490696]])
forces = [[ 1.65188444e-30 -1.33520229e-30 -1.95907585e-33]
[ 8.81005033e-31 -1.52594548e-30 4.86691371e-67]
[-1.44803846e-27 -2.26418121e-28 8.02437470e-30]
[ 2.25537288e-28 -3.90642042e-28 1.24592991e-64]
[-1.48509745e-27 1.20501709e-27 1.53956859e-09]
[-3.38305933e-28 -9.76605106e-28 1.53956859e-09]
[ 4.51074577e-28 7.81284085e-28 -1.53956859e-09]
[-1.67215960e-27 9.43055168e-28 -1.53956859e-09]
[ 2.13461622e-25 1.76389049e-09 -1.17544551e-32]
[-1.52757398e-09 -8.81945246e-10 -3.91815171e-33]
[ 1.52757398e-09 -8.81945246e-10 -2.73953737e-46]
[-6.66646874e-27 -1.76389049e-09 1.11782755e-45]
[ 1.52757398e-09 8.81945246e-10 -3.91815171e-33]
[-1.52757398e-09 8.81945246e-10 2.73953737e-46]]
stress = [ 2.44004663e-11 2.44004663e-11 -2.39346604e-11 1.33653599e-46
1.64599276e-31 -7.09068606e-27]
energy per atom = -3.2222965926736613
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0