element(s):
['Ca', 'H', 'O', 'Si']
AFLOW prototype label:
A6B2C13D3_aP48_2_6i_2i_13i_3i
Parameter names:
['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8944', '1.0162596', '1.8820347', '90.8168', '97.64', '98.123', '0.18988147', '0.20334183', '0.48792862', '0.89280613', '0.47276398', '0.29077758', '0.55987968', '0.033047087', '0.32142801', '0.31600036', '0.1915278', '0.87571176', '0.59350591', '0.47716284', '0.70367276', '0.08051124', '0.1948405', '0.10129806', '0.18821098', '0.0273734', '0.27662546', '0.065868402', '0.11699704', '0.67620489', '0.98566764', '0.1488797', '0.90943982', '0.11515465', '0.51045264', '0.16906039', '0.83332279', '0.48591198', '0.58200425', '0.64201516', '0.36688821', '0.39008897', '0.74807355', '0.33536461', '0.00035054189', '0.5209657', '0.2183611', '0.56639295', '0.18963225', '0.20621259', '0.68485693', '0.84657732', '0.12806586', '0.48954986', '0.23518164', '0.16014631', '0.30162733', '0.7426488', '0.15095963', '0.17631388', '0.61650821', '0.18568313', '0.80459371', '0.39021802', '0.19365524', '0.052514779', '0.61879634', '0.48916', '0.16544423', '0.6139245', '0.28865739', '0.098053724', '0.81032992', '0.28477798', '0.88432325', '0.71461465', '0.29960069', '0.5091502']
model name:
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']
representative atom coordinates =  [[1.8988147e-01 2.0334183e-01 4.8792862e-01]
 [8.9280613e-01 4.7276398e-01 2.9077758e-01]
 [5.5987968e-01 3.3047087e-02 3.2142801e-01]
 [3.1600036e-01 1.9152780e-01 8.7571176e-01]
 [5.9350591e-01 4.7716284e-01 7.0367276e-01]
 [8.0511240e-02 1.9484050e-01 1.0129806e-01]
 [1.8821098e-01 2.7373400e-02 2.7662546e-01]
 [6.5868402e-02 1.1699704e-01 6.7620489e-01]
 [9.8566764e-01 1.4887970e-01 9.0943982e-01]
 [1.1515465e-01 5.1045264e-01 1.6906039e-01]
 [8.3332279e-01 4.8591198e-01 5.8200425e-01]
 [6.4201516e-01 3.6688821e-01 3.9008897e-01]
 [7.4807355e-01 3.3536461e-01 3.5054189e-04]
 [5.2096570e-01 2.1836110e-01 5.6639295e-01]
 [1.8963225e-01 2.0621259e-01 6.8485693e-01]
 [8.4657732e-01 1.2806586e-01 4.8954986e-01]
 [2.3518164e-01 1.6014631e-01 3.0162733e-01]
 [7.4264880e-01 1.5095963e-01 1.7631388e-01]
 [6.1650821e-01 1.8568313e-01 8.0459371e-01]
 [3.9021802e-01 1.9365524e-01 5.2514779e-02]
 [6.1879634e-01 4.8916000e-01 1.6544423e-01]
 [6.1392450e-01 2.8865739e-01 9.8053724e-02]
 [8.1032992e-01 2.8477798e-01 8.8432325e-01]
 [7.1461465e-01 2.9960069e-01 5.0915020e-01]]
spacegroup =  2
cell =  [[6.8944, 0, 0], [-0.99000893196268, 6.9362039016045, 0], [-1.7250714057579, -0.43306569473584, 12.853022329362]]
=========================================