diff --git a/.gitignore b/.gitignore
index 86ba101..ad49ab0 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,6 +1,7 @@
 *.pyc
 *.egg-info
 *.egg
+*scratch*
 
 # PyPI-specific dirs
 dist/
@@ -8,7 +9,9 @@ build/
 dist-old/
 
 # test stuff
-*.log
+*.log*
+/tests/*.out*
+/tests/*.err*
 /tests/__pycache__/
 /tests/*/__pycache__/
-/tests/output/
+/tests/output*/
diff --git a/kim_tools/aflow_util/core.py b/kim_tools/aflow_util/core.py
index 439bc36..707dc18 100644
--- a/kim_tools/aflow_util/core.py
+++ b/kim_tools/aflow_util/core.py
@@ -17,7 +17,8 @@
 from sympy import parse_expr,matrix2numpy,linear_eq_to_matrix,Symbol
 from dataclasses import dataclass
 from ..symmetry_util import are_in_same_wyckoff_set, space_group_numbers_are_enantiomorphic, \
-    WYCK_POS_XFORM_UNDER_NORMALIZER, WYCKOFF_MULTIPLICITIES, CENTERING_DIVISORS, C_CENTERED_ORTHORHOMBIC_GROUPS, A_CENTERED_ORTHORHOMBIC_GROUPS
+    WYCK_POS_XFORM_UNDER_NORMALIZER, WYCKOFF_MULTIPLICITIES, CENTERING_DIVISORS, C_CENTERED_ORTHORHOMBIC_GROUPS, A_CENTERED_ORTHORHOMBIC_GROUPS, \
+    POSSIBLE_PRIMITIVE_SHIFTS
 from operator import attrgetter
 from math import cos, acos, sqrt, radians, degrees
 import logging
@@ -53,6 +54,14 @@
     "AFLOW"
 ]
 
+CENTROSYMMETRIC_SPACE_GROUPS_WITH_MORE_THAN_ONE_SETTING = (
+    48 , 50 , 59 , 68 , 70 ,
+    85 , 86 , 88 , 125 , 126 ,
+    129 , 130 , 133 , 134 , 137 ,
+   	138 , 141 , 142 , 201 , 203 ,
+    222 , 224 , 227 , 228)
+
+
 class incorrectNumAtomsException(Exception):
     """
     Raised when the number of atoms in the atoms object or in the WYCCAR returned by aflow --sgdata does not match the number of atoms in the Pearson symbol of the prototype label
@@ -1200,7 +1209,6 @@ def solve_for_prototype_params(self, atoms: Atoms, equation_set_list: List[Equiv
         
         if not prototype_labels_are_equivalent(prototype_label,prototype_label_detected):
             logger.info(f'Redetected prototype label {prototype_label_detected} does not match nominal {prototype_label}, probably due to rounding.')
-            return None
         
         # I believe we want the negative of the origin shift from atoms_rebuilt to atoms, because
         # the origin shift is the last operation to happen, so it will be in the "atoms" frame
@@ -1215,18 +1223,15 @@ def solve_for_prototype_params(self, atoms: Atoms, equation_set_list: List[Equiv
         # to a high-symmetry origin first
         atoms_shifted = atoms.copy()
         atoms_shifted.translate(-origin_shift)
-        logger.info(f'Shifting atoms by an initial shift {-origin_shift}')
+        logger.info(f'Shifting atoms by an initial cartesian shift {-origin_shift}')
         
-        # It's possible that the mapping between the rebuilt cell and the original cell included an internal translation.
-        # So we have to search over all of these as well to ensure the original equations match
-        internal_cartesian_translations = self.get_unique_internal_cartesian_translations_from_atoms(atoms_shifted)
+        space_group_number = get_space_group_number_from_prototype(prototype_label)
         
-        for internal_translation in internal_cartesian_translations:
-
+        for prim_shift in POSSIBLE_PRIMITIVE_SHIFTS[space_group_number]:
             atoms_shifted = atoms.copy()
             atoms_shifted.translate(-origin_shift)
-            atoms_shifted.translate(internal_translation)
-            logger.info(f'Shifting atoms by internal translation {internal_translation}')
+            atoms_shifted.translate(prim_shift@atoms_shifted.cell)
+            logger.info(f'Shifting atoms by internal fractional translation {prim_shift}')
                                     
             atoms_shifted.wrap()
             
@@ -1235,7 +1240,6 @@ def solve_for_prototype_params(self, atoms: Atoms, equation_set_list: List[Equiv
             if len(position_set_list) != len(equation_set_list):
                 raise inconsistentWyckoffException('Number of equivalent positions detected in Atoms object did not match the number of equivalent equations given')
 
-            space_group_number = get_space_group_number_from_prototype(prototype_label)
             free_params_dict = {}
             position_set_matched_list = [False]*len(position_set_list)
             
diff --git a/kim_tools/symmetry_util/core.py b/kim_tools/symmetry_util/core.py
index d12e5cc..9f73b56 100644
--- a/kim_tools/symmetry_util/core.py
+++ b/kim_tools/symmetry_util/core.py
@@ -3,7 +3,7 @@
 """
 
 from numpy.typing import ArrayLike
-from typing import Optional,List
+from typing import Optional,List,Union
 import logging
 import numpy as np
 from ase.atoms import Atoms
@@ -25,7 +25,11 @@
     "CENTERING_DIVISORS",
     "C_CENTERED_ORTHORHOMBIC_GROUPS",
     "A_CENTERED_ORTHORHOMBIC_GROUPS",
-    "WYCK_POS_XFORM_UNDER_NORMALIZER"
+    "WYCK_POS_XFORM_UNDER_NORMALIZER",
+    "SPACE_GROUPS_FOR_EACH_PEARSON",
+    "get_pearson_from_space_group",
+    "get_formal_pearson_from_space_group",
+    "POSSIBLE_PRIMITIVE_SHIFTS"
 ]
 
 C_CENTERED_ORTHORHOMBIC_GROUPS = (20,21,35,36,37,63,64,65,66,67,68)
@@ -441,7 +445,6 @@ def space_group_numbers_are_enantiomorphic(sg_1: int, sg_2: int) -> bool:
             return True
         else:
             return False
-    
 
 WYCKOFF_MULTIPLICITIES = {
     1: {
@@ -3990,3 +3993,2136 @@ def space_group_numbers_are_enantiomorphic(sg_1: int, sg_2: int) -> bool:
         ["a", "b", "c", "d", "e", "f", "g", "h"]
     ]
 }
+
+SPACE_GROUPS_FOR_EACH_PEARSON = {
+    "aP":[1,2],
+    "mP":[3,4,6,7,10,11,13,14],
+    "mC":[5,8,9,12,15],
+    "oP":[6,17,18,19,25,26,27,28,29,30,31,32,33,34,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62],
+    "oC":[20,21,35,36,37,38,39,40,41,63,64,65,66,67,68],
+    "oI":[23,24,44,45,46,71,72,73,74],
+    "oF":[22,42,43,69,70],
+    "tP":[75,76,77,78,81,83,84,85,86,89,90,91,92,93,94,95,96,99,100,101,102,103,104,105,106,111,112,113,114,115,116,117,118,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138],
+    "tI":[79,80,82,87,88,97,98,107,108,109,110,119,120,121,122,139,140,141,142],
+    "hP":[143,144,145,147,149,150,151,152,153,154,156,157,158,159,162,163,164,165,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194],
+    "hR":[146,148,155,160,161,166,167],
+    "cP":[195,198,200,201,205,207,208,212,213,215,218,221,222,223,224],
+    "cF":[196,202,203,209,210,216,219,225,226,227,228],
+    "cI":[197,199,204,206,211,214,217,220,229,230]
+}
+
+def get_pearson_from_space_group(sgnum:Union[int,str]):
+    for pearson in SPACE_GROUPS_FOR_EACH_PEARSON:
+        if int(sgnum) in SPACE_GROUPS_FOR_EACH_PEARSON[pearson]:
+            return pearson
+        
+def get_formal_pearson_from_space_group(sgnum:Union[int,str]):
+    """
+    same as above, except distinguish between "oA" and "oC"
+    """
+    pearson = get_pearson_from_space_group(sgnum)
+    if pearson == "oC":
+        if sgnum in A_CENTERED_ORTHORHOMBIC_GROUPS:
+            return "oA"
+    return pearson
+
+POSSIBLE_PRIMITIVE_SHIFTS = {    
+    1: [
+        [0,0,0]
+    ],
+    2: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    3: [
+        [0,0,0],
+        [0,0,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5]
+    ],
+    4: [
+        [0,0,0],
+        [0,0,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    5: [
+        [0,0,0],
+        [0,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    6: [
+        [0,0,0],
+        [0,0.5,0]
+    ],
+    7: [
+        [0,0,0],
+        [0,0.5,0],
+        [0,0,0.5],
+        [0,0.5,0.5]
+    ],
+    8: [
+        [0,0,0],
+        [0.5,0.5,0]
+    ],
+    9: [
+        [0,0,0],
+        [0,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    10: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    11: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    12: [
+        [0,0,0],
+        [0,0,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5]
+    ],
+    13: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    14: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    15: [
+        [0,0,0],
+        [0,0,0.5],
+        [0.25,0.25,0],
+        [0.25,0.25,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.75,0.25,0],
+        [0.75,0.25,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.75,0],
+        [0.75,0.75,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.75,0],
+        [0.25,0.75,0.5]
+    ],
+    16: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    17: [
+        [0,0,0],
+        [0,0,0.25],
+        [0,0,0.5],
+        [0,0,0.75],
+        [0,0.5,0],
+        [0,0.5,0.25],
+        [0,0.5,0.5],
+        [0,0.5,0.75],
+        [0.5,0,0],
+        [0.5,0,0.25],
+        [0.5,0,0.5],
+        [0.5,0,0.75],
+        [0.5,0.5,0],
+        [0.5,0.5,0.25],
+        [0.5,0.5,0.5],
+        [0.5,0.5,0.75]
+    ],
+    18: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    19: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.25],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.75,0.75,0.75]
+    ],
+    20: [
+        [0,0,0],
+        [0,0,0.25],
+        [0,0,0.5],
+        [0,0,0.75],
+        [0.5,0,0],
+        [0.5,0,0.25],
+        [0.5,0,0.5],
+        [0.5,0,0.75],
+        [0.5,0.5,0],
+        [0.5,0.5,0.25],
+        [0.5,0.5,0.5],
+        [0.5,0.5,0.75],
+        [0,0.5,0],
+        [0,0.5,0.25],
+        [0,0.5,0.5],
+        [0,0.5,0.75]
+    ],
+    21: [
+        [0,0,0],
+        [0,0,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5]
+    ],
+    22: [
+        [0,0,0],
+        [0.25,0.25,0.25],
+        [0.5,0.5,0.5],
+        [0.75,0.75,0.75],
+        [0,0.5,0.5],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.75,0.25,0.25],
+        [0.5,0,0.5],
+        [0.75,0.25,0.75],
+        [0,0.5,0],
+        [0.25,0.75,0.25],
+        [0.5,0.5,0],
+        [0.75,0.75,0.25],
+        [0,0,0.5],
+        [0.25,0.25,0.75]
+    ],
+    23: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.5,0,0.5],
+        [0,0.5,0.5],
+        [0,0,0.5]
+    ],
+    24: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.25,0.25,0.25],
+        [0.25,0.75,0.25],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0.75,0.25,0.25],
+        [0.75,0.75,0.25],
+        [0,0,0.5],
+        [0,0.5,0.5],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.75],
+        [0.5,0,0.5],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.75]
+    ],
+    25: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0]
+    ],
+    26: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0.5]
+    ],
+    27: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0.5]
+    ],
+    28: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0]
+    ],
+    29: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0.5]
+    ],
+    30: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0,0.5,0.5],
+        [0,0,0.5],
+        [0.5,0.5,0.5],
+        [0.5,0,0.5]
+    ],
+    31: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0.5],
+        [0,0,0.5],
+        [0,0.5,0.5]
+    ],
+    32: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0]
+    ],
+    33: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0.5]
+    ],
+    34: [
+        [0,0,0],
+        [0,0.5,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.5,0,0.5],
+        [0,0.5,0.5],
+        [0,0,0.5]
+    ],
+    35: [
+        [0,0,0],
+        [0.5,0,0],
+        [0.5,0.5,0],
+        [0,0.5,0]
+    ],
+    36: [
+        [0,0,0],
+        [0.5,0,0],
+        [0,0,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0,0.5,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5]
+    ],
+    37: [
+        [0,0,0],
+        [0.5,0,0],
+        [0,0,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0,0.5,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5]
+    ],
+    38: [
+        [0,0,0],
+        [0.5,0,0],
+        [0,0.5,0.5],
+        [0.5,0.5,0.5]
+    ],
+    39: [
+        [0,0,0],
+        [0.5,0,0],
+        [0,0,0.5],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0.5,0.5]
+    ],
+    40: [
+        [0,0,0],
+        [0.5,0,0],
+        [0,0.5,0.5],
+        [0.5,0.5,0.5]
+    ],
+    41: [
+        [0,0,0],
+        [0.5,0,0],
+        [0,0.5,0.5],
+        [0.5,0.5,0.5],
+        [0.5,0,0.5],
+        [0,0,0.5],
+        [0.5,0.5,0],
+        [0,0.5,0]
+    ],
+    42: [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0]
+    ],
+    43: [
+        [0,0,0],
+        [0.25,0.25,0],
+        [0,0.5,0.5],
+        [0.25,0.75,0.5],
+        [0.25,0.25,0.25],
+        [0.5,0.5,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0.75],
+        [0.5,0,0.5],
+        [0.75,0.25,0.5],
+        [0.5,0.5,0],
+        [0.75,0.75,0],
+        [0.75,0.25,0.75],
+        [0,0.5,0.75],
+        [0.75,0.75,0.25],
+        [0,0,0.25]
+    ],
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+        [0,0,0.5],
+        [0.25,0.25,0.75]
+    ],
+    199: [
+        [0,0,0],
+        [0.25,0.25,0.25],
+        [0,0,0.5],
+        [0.25,0.25,0.75],
+        [0,0.5,0],
+        [0.25,0.75,0.25],
+        [0,0.5,0.5],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.75,0.25,0.25],
+        [0.5,0,0.5],
+        [0.75,0.25,0.75],
+        [0.5,0.5,0],
+        [0.75,0.75,0.25],
+        [0.5,0.5,0.5],
+        [0.75,0.75,0.75]
+    ],
+    200: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    201: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5]
+    ],
+    202: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5]
+    ],
+    203: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.25,0.25],
+        [0.5,0.75,0.75],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0,0.75,0.75],
+        [0.5,0.25,0.25],
+        [0.25,0,0.25],
+        [0.75,0.5,0.75],
+        [0.25,0.25,0],
+        [0.75,0.75,0.5],
+        [0.25,0.5,0.75],
+        [0.75,0,0.25],
+        [0.25,0.75,0.5],
+        [0.75,0.25,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.25,0.75],
+        [0,0.75,0.25],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0.5,0.75,0.25],
+        [0,0.25,0.75],
+        [0.75,0,0.75],
+        [0.25,0.5,0.25],
+        [0.75,0.25,0.5],
+        [0.25,0.75,0],
+        [0.75,0.5,0.25],
+        [0.25,0,0.75],
+        [0.75,0.75,0],
+        [0.25,0.25,0.5]
+    ],
+    204: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    205: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5]
+    ],
+    206: [
+        [0,0,0],
+        [0.25,0.25,0.25],
+        [0,0,0.5],
+        [0.25,0.25,0.75],
+        [0,0.5,0],
+        [0.25,0.75,0.25],
+        [0,0.5,0.5],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.75,0.25,0.25],
+        [0.5,0,0.5],
+        [0.75,0.25,0.75],
+        [0.5,0.5,0],
+        [0.75,0.75,0.25],
+        [0.5,0.5,0.5],
+        [0.75,0.75,0.75]
+    ],
+    207: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    208: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    209: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5]
+    ],
+    210: [
+        [0,0,0],
+        [0.25,0.25,0.25],
+        [0.5,0.5,0.5],
+        [0.75,0.75,0.75],
+        [0,0.5,0.5],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.75,0.25,0.25],
+        [0.5,0,0.5],
+        [0.75,0.25,0.75],
+        [0,0.5,0],
+        [0.25,0.75,0.25],
+        [0.5,0.5,0],
+        [0.75,0.75,0.25],
+        [0,0,0.5],
+        [0.25,0.25,0.75]
+    ],
+    211: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    212: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.25,0.25,0.25],
+        [0.75,0.75,0.75],
+        [0.25,0.75,0.75],
+        [0.75,0.25,0.25],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0.75,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.75,0.75,0.25],
+        [0.25,0.25,0.75]
+    ],
+    213: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.25,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.25,0.75,0.25],
+        [0.75,0.25,0.75],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0.75,0.25,0.25],
+        [0.25,0.75,0.75],
+        [0.75,0.75,0.75],
+        [0.25,0.25,0.25]
+    ],
+    214: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.25],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.75,0.75,0.75]
+    ],
+    215: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    216: [
+        [0,0,0],
+        [0.25,0.25,0.25],
+        [0.5,0.5,0.5],
+        [0.75,0.75,0.75],
+        [0,0.5,0.5],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.75,0.25,0.25],
+        [0.5,0,0.5],
+        [0.75,0.25,0.75],
+        [0,0.5,0],
+        [0.25,0.75,0.25],
+        [0.5,0.5,0],
+        [0.75,0.75,0.25],
+        [0,0,0.5],
+        [0.25,0.25,0.75]
+    ],
+    217: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    218: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    219: [
+        [0,0,0],
+        [0.25,0.25,0.25],
+        [0.5,0.5,0.5],
+        [0.75,0.75,0.75],
+        [0,0,0.5],
+        [0.25,0.25,0.75],
+        [0.5,0.5,0],
+        [0.75,0.75,0.25],
+        [0,0.5,0],
+        [0.25,0.75,0.25],
+        [0.5,0,0.5],
+        [0.75,0.25,0.75],
+        [0,0.5,0.5],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.75,0.25,0.25]
+    ],
+    220: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.25],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.75,0.75,0.75]
+    ],
+    221: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    222: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0,0.5],
+        [0.5,0.5,0],
+        [0,0.5,0],
+        [0.5,0,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0]
+    ],
+    223: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    224: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5]
+    ],
+    225: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.5,0],
+        [0,0,0.5]
+    ],
+    226: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0,0.5],
+        [0.5,0.5,0],
+        [0,0.5,0],
+        [0.5,0,0.5],
+        [0,0.5,0.5],
+        [0.5,0,0]
+    ],
+    227: [
+        [0,0,0],
+        [0.5,0.5,0.5],
+        [0,0.25,0.25],
+        [0.5,0.75,0.75],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0,0.75,0.75],
+        [0.5,0.25,0.25],
+        [0.25,0,0.25],
+        [0.75,0.5,0.75],
+        [0.25,0.25,0],
+        [0.75,0.75,0.5],
+        [0.25,0.5,0.75],
+        [0.75,0,0.25],
+        [0.25,0.75,0.5],
+        [0.75,0.25,0],
+        [0.5,0,0.5],
+        [0,0.5,0],
+        [0.5,0.25,0.75],
+        [0,0.75,0.25],
+        [0.5,0.5,0],
+        [0,0,0.5],
+        [0.5,0.75,0.25],
+        [0,0.25,0.75],
+        [0.75,0,0.75],
+        [0.25,0.5,0.25],
+        [0.75,0.25,0.5],
+        [0.25,0.75,0],
+        [0.75,0.5,0.25],
+        [0.25,0,0.75],
+        [0.75,0.75,0],
+        [0.25,0.25,0.5]
+    ],
+    228: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.25,0.25],
+        [0,0.25,0.75],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0,0.75,0.25],
+        [0,0.75,0.75],
+        [0.25,0,0.25],
+        [0.25,0,0.75],
+        [0.25,0.25,0],
+        [0.25,0.25,0.5],
+        [0.25,0.5,0.25],
+        [0.25,0.5,0.75],
+        [0.25,0.75,0],
+        [0.25,0.75,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.25,0.25],
+        [0.5,0.25,0.75],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.5,0.75,0.25],
+        [0.5,0.75,0.75],
+        [0.75,0,0.25],
+        [0.75,0,0.75],
+        [0.75,0.25,0],
+        [0.75,0.25,0.5],
+        [0.75,0.5,0.25],
+        [0.75,0.5,0.75],
+        [0.75,0.75,0],
+        [0.75,0.75,0.5]
+    ],
+    229: [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    230: [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.25],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.75,0.75,0.75]
+    ]
+}
diff --git a/kim_tools/test_driver/core.py b/kim_tools/test_driver/core.py
index 342f9c1..e90a24d 100644
--- a/kim_tools/test_driver/core.py
+++ b/kim_tools/test_driver/core.py
@@ -82,7 +82,7 @@
 '- $PWD/local_props/**/')
 
 def minimize_wrapper(supercell:Atoms, fmax:float=1e-5, steps:int=10000, \
-                         variable_cell:bool=True, logfile:Optional[Union[str,IO]]='-',
+                         variable_cell:bool=True, logfile:Optional[Union[str,IO]]='kim-tools.log',
                          algorithm: Optimizer = LBFGSLineSearch, 
                          CellFilter: UnitCellFilter = ExpCellFilter,
                          fix_symmetry: bool = False,
@@ -145,25 +145,22 @@ def minimize_wrapper(supercell:Atoms, fmax:float=1e-5, steps:int=10000, \
     except Exception as e:
         minimization_stalled = True
         iteration_limits_reached = False
-        print()
-        print("The following exception was caught during minimization:")
-        print(repr(e))
-        print()
+        logger.info("The following exception was caught during minimization:")
+        logger.info(repr(e))
 
-    print("Minimization "+
+    logger.info("Minimization "+
         ("stalled" if minimization_stalled else "stopped" if iteration_limits_reached else "converged")+
         " after "+
         (("hitting the maximum of "+str(steps)) if iteration_limits_reached else str(opt.nsteps))+
         " steps.")
     
     if minimization_stalled or iteration_limits_reached:
-        print()
-        print("Final forces:")
-        print(supercell.get_forces())
-        print()
-        print("Final stress:")
-        print(supercell.get_stress())
-        print()
+        logger.info("Final forces:")
+        logger.info(supercell.get_forces())
+        logger.info("Final stress:")
+        logger.info(supercell.get_stress())
+        
+    del supercell.constraints
 
 ################################################################################
 class KIMTestDriverError(Exception):
diff --git a/scripts/data_generation.ipynb b/scripts/data_generation.ipynb
new file mode 100644
index 0000000..766cfee
--- /dev/null
+++ b/scripts/data_generation.ipynb
@@ -0,0 +1,297 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The default settings in Bilbac ccincide with the 'aflow' settings, except for Bilbao = hex, aflow = rhomb"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 34,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Scrape the unique translation vectors found in the general positions\n",
+    "\n",
+    "\n",
+    "import requests\n",
+    "import html2text\n",
+    "from sympy import parse_expr,symbols\n",
+    "import json\n",
+    "x,y,z,r,s,t = symbols(\"x y z r s t\")\n",
+    "\n",
+    "translation_parts={}\n",
+    "\n",
+    "for i in range(230):\n",
+    "    unique_translations = set()\n",
+    "    sgnum = i+1        \n",
+    "    data = html2text.html2text(requests.get(f\"https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-getgen?what=text&gnum={sgnum}\").text)\n",
+    "    for line in data.splitlines():\n",
+    "        line_split = line.split()\n",
+    "        try:\n",
+    "            assert(str(int(line_split[0])) == line_split[0])\n",
+    "        except Exception as e:\n",
+    "            continue\n",
+    "        operations = [parse_expr(coord) for coord in line_split[1].split(',')]\n",
+    "        translations = [float(op.evalf(subs={x: 0, y: 0, z: 0, r: 0, s: 0, t: 0})) for op in operations]\n",
+    "        unique_translations.add(tuple(translations))\n",
+    "    translation_parts[sgnum] = sorted(list(unique_translations))\n",
+    "    \n",
+    "with open('translation_parts.json','w') as f:\n",
+    "    json.dump(translation_parts,f)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Scrape the unique translation vectors found in the coset representatives of the space group in its normalizer\n",
+    "\n",
+    "import pandas as pd\n",
+    "from sympy import parse_expr,symbols\n",
+    "import json\n",
+    "x,y,z,r,s,t = symbols(\"x y z r s t\")\n",
+    "\n",
+    "translation_parts={}\n",
+    "\n",
+    "for i in range(227):\n",
+    "    unique_translations = set()\n",
+    "    sgnum = i+1    \n",
+    "    data = pd.read_html(f\"https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-normsets?from=wycksets&gnum={sgnum}\",match=\"Coset Representative\",encoding='utf8')\n",
+    "    for frame in data:\n",
+    "        for datum in frame[\"Coset Representative\"]:\n",
+    "            operations = [parse_expr(coord) for coord in datum.split(',')]\n",
+    "            translations = [op.evalf(subs={x: 0, y: 0, z: 0, r: 0, s: 0, t: 0}) for op in operations]\n",
+    "            unique_translations.add(tuple(translations))\n",
+    "    translation_parts[sgnum] = sorted(list(unique_translations))\n",
+    "    \n",
+    "for sgnum in translation_parts:\n",
+    "    for i,translation in enumerate(translation_parts[sgnum]):\n",
+    "        for j,component in enumerate(translation_parts[sgnum][i]):\n",
+    "            translation_parts[sgnum][i][j] = float(translation_parts[sgnum][i][j])\n",
+    "    \n",
+    "with open('translation_coset_representatives.json','w') as f:\n",
+    "    json.dump(translation_parts,f)\n",
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 41,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "from sympy import symbols, cos, sin, Matrix, matrix2numpy, sqrt\n",
+    "a,b,c,alpha,beta,gamma = symbols('a b c alpha beta gamma')\n",
+    "import json\n",
+    "\n",
+    "# using row vectors\n",
+    "primitivize_fractional_vector = {}\n",
+    "\n",
+    "# mP\n",
+    "mP_cell = Matrix([\n",
+    "    [a,0,0],\n",
+    "    [0,b,0],\n",
+    "    [c*cos(beta),0,c*sin(beta)]\n",
+    "           ])\n",
+    "\n",
+    "# mC\n",
+    "mC_cell = Matrix([\n",
+    "    [a/2,-b/2,0],\n",
+    "    [a/2,b/2,0],\n",
+    "    [c*cos(beta),0,c*sin(beta)]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"mC\"] = matrix2numpy(mP_cell@(mC_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# oP\n",
+    "oP_cell = Matrix([\n",
+    "    [a,0,0],\n",
+    "    [0,b,0],\n",
+    "    [0,0,c],\n",
+    "])\n",
+    "\n",
+    "# oC\n",
+    "oC_cell = Matrix([\n",
+    "    [a/2,-b/2,0],\n",
+    "    [a/2,b/2,0],\n",
+    "    [0,0,c]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"oC\"]  = matrix2numpy(oP_cell@(oC_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# oA\n",
+    "oA_cell = Matrix([\n",
+    "    [a,0,0],\n",
+    "    [0,b/2,-c/2],\n",
+    "    [0,b/2,c/2]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"oA\"]  = matrix2numpy(oP_cell@(oA_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# oI\n",
+    "oI_cell = Matrix([\n",
+    "    [-a/2,b/2,c/2],\n",
+    "    [a/2,-b/2,c/2],\n",
+    "    [a/2,b/2,-c/2]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"oI\"]  = matrix2numpy(oP_cell@(oI_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# oF\n",
+    "oF_cell = Matrix([\n",
+    "    [0,b/2,c/2],\n",
+    "    [a/2,0,c/2],\n",
+    "    [a/2,b/2,0]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"oF\"]  = matrix2numpy(oP_cell@(oF_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# tP\n",
+    "tP_cell = Matrix([\n",
+    "    [a,0,0],\n",
+    "    [0,a,0],\n",
+    "    [0,0,c]\n",
+    "])\n",
+    "\n",
+    "# tI\n",
+    "tI_cell = Matrix([\n",
+    "    [-a/2,a/2,c/2],\n",
+    "    [a/2,-a/2,c/2],\n",
+    "    [a/2,a/2,-c/2]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"tI\"]  = matrix2numpy(tP_cell@(tI_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# hP\n",
+    "hP_cell = Matrix([\n",
+    "    [a/2,-sqrt(3)*a/2,0],\n",
+    "    [a/2,sqrt(3)*a/2,0],\n",
+    "    [0,0,c]\n",
+    "])\n",
+    "\n",
+    "# hR\n",
+    "hR_cell = Matrix([\n",
+    "    [a/2,-a/(2*sqrt(3)),c/3],\n",
+    "    [0,a/sqrt(3),c/3],\n",
+    "    [-a/2,-a/(2*sqrt(3)),c/3],\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"hR\"]  = matrix2numpy(hP_cell@(hR_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# cP\n",
+    "cP_cell = Matrix([\n",
+    "    [a,0,0],\n",
+    "    [0,a,0],\n",
+    "    [0,0,a],\n",
+    "])\n",
+    "\n",
+    "# cI\n",
+    "cI_cell = Matrix([\n",
+    "    [-a/2,a/2,a/2],\n",
+    "    [a/2,-a/2,a/2],\n",
+    "    [a/2,a/2,-a/2]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"cI\"]  = matrix2numpy(cP_cell@(cI_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "# cF\n",
+    "cF_cell = Matrix([\n",
+    "    [0,a/2,a/2],\n",
+    "    [a/2,0,a/2],\n",
+    "    [a/2,a/2,0]\n",
+    "])\n",
+    "\n",
+    "primitivize_fractional_vector[\"cF\"]  = matrix2numpy(cP_cell@(cF_cell**-1),dtype=float).tolist()\n",
+    "\n",
+    "with open(\"primitivize_fractional_vector.json\",\"w\") as f:\n",
+    "    json.dump(primitivize_fractional_vector,f)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 44,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import json\n",
+    "from kim_tools import get_formal_pearson_from_space_group\n",
+    "import numpy as np\n",
+    "\n",
+    "with open(\"primitivize_fractional_vector.json\") as f:\n",
+    "    primitivize_fractional_vector = json.load(f)\n",
+    "with open(\"translation_parts.json\") as f:\n",
+    "    translation_parts = json.load(f)\n",
+    "with open(\"translation_coset_representatives.json\") as f:\n",
+    "    translation_coset_representatives = json.load(f)\n",
+    "    \n",
+    "possible_primitive_shifts = {}\n",
+    "\n",
+    "for i in range(230):\n",
+    "    sgnum = str(i+1)\n",
+    "    possible_primitive_shifts_for_this_sg = []\n",
+    "    translation_parts_for_this_sg = translation_parts[sgnum]\n",
+    "    translation_coset_representatives_for_this_sg = translation_coset_representatives[sgnum]\n",
+    "    formal_pearson = get_formal_pearson_from_space_group(sgnum)\n",
+    "    # primitive cells aren't in the dict\n",
+    "    if formal_pearson in primitivize_fractional_vector:\n",
+    "        prim_matrix = np.asarray(primitivize_fractional_vector[formal_pearson])\n",
+    "    else:\n",
+    "        prim_matrix = np.eye(3) #just so it's homogeneous at this point, since the above is a list\n",
+    "        \n",
+    "    for translation_part in translation_parts_for_this_sg:\n",
+    "        translation_part_prim = translation_part@prim_matrix\n",
+    "        for coset_rep in translation_coset_representatives_for_this_sg:\n",
+    "            coset_rep_prim = coset_rep@prim_matrix\n",
+    "            primitive_shift = translation_part_prim+coset_rep_prim\n",
+    "            primitive_shift = [component%1 for component in primitive_shift]\n",
+    "            already_exists = False\n",
+    "            for existing_prim_shift in possible_primitive_shifts_for_this_sg:\n",
+    "                if np.allclose(primitive_shift,existing_prim_shift):\n",
+    "                    already_exists = True\n",
+    "                    break\n",
+    "            if already_exists:\n",
+    "                continue\n",
+    "            else:\n",
+    "                possible_primitive_shifts_for_this_sg.append(primitive_shift)\n",
+    "    possible_primitive_shifts[sgnum] = possible_primitive_shifts_for_this_sg\n",
+    "\n",
+    "with open(\"possible_primitive_shifts.json\",\"w\") as f:\n",
+    "    json.dump(possible_primitive_shifts,f)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.10.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/scripts/possible_primitive_shifts.json b/scripts/possible_primitive_shifts.json
new file mode 100644
index 0000000..21b2593
--- /dev/null
+++ b/scripts/possible_primitive_shifts.json
@@ -0,0 +1,2100 @@
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\ No newline at end of file
diff --git a/scripts/primitivize_fractional_vector.json b/scripts/primitivize_fractional_vector.json
new file mode 100644
index 0000000..1e6cda5
--- /dev/null
+++ b/scripts/primitivize_fractional_vector.json
@@ -0,0 +1,47 @@
+{
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+        [1,1,-1]
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+}
\ No newline at end of file
diff --git a/scripts/translation_coset_representatives.json b/scripts/translation_coset_representatives.json
new file mode 100644
index 0000000..7aa0ecd
--- /dev/null
+++ b/scripts/translation_coset_representatives.json
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diff --git a/scripts/translation_parts.json b/scripts/translation_parts.json
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index 0000000..cf67bbd
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+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    "207": [
+        [0,0,0]
+    ],
+    "208": [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    "209": [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0]
+    ],
+    "210": [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25]
+    ],
+    "211": [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    "212": [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25]
+    ],
+    "213": [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.75,0.25,0.25],
+        [0.75,0.75,0.75]
+    ],
+    "214": [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.25],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.75,0.75,0.75]
+    ],
+    "215": [
+        [0,0,0]
+    ],
+    "216": [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0]
+    ],
+    "217": [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    "218": [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    "219": [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    "220": [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.25],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.75,0.75,0.75]
+    ],
+    "221": [
+        [0,0,0]
+    ],
+    "222": [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    "223": [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    "224": [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0]
+    ],
+    "225": [
+        [0,0,0],
+        [0,0.5,0.5],
+        [0.5,0,0.5],
+        [0.5,0.5,0]
+    ],
+    "226": [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5]
+    ],
+    "227": [
+        [0,0,0],
+        [0,0.25,0.25],
+        [0,0.5,0.5],
+        [0,0.75,0.75],
+        [0.25,0,0.25],
+        [0.25,0.25,0],
+        [0.25,0.5,0.75],
+        [0.25,0.75,0.5],
+        [0.5,0,0.5],
+        [0.5,0.25,0.75],
+        [0.5,0.5,0],
+        [0.5,0.75,0.25],
+        [0.75,0,0.75],
+        [0.75,0.25,0.5],
+        [0.75,0.5,0.25],
+        [0.75,0.75,0]
+    ],
+    "228": [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.25,0.25],
+        [0,0.25,0.75],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0,0.75,0.25],
+        [0,0.75,0.75],
+        [0.25,0,0.25],
+        [0.25,0,0.75],
+        [0.25,0.25,0],
+        [0.25,0.25,0.5],
+        [0.25,0.5,0.25],
+        [0.25,0.5,0.75],
+        [0.25,0.75,0],
+        [0.25,0.75,0.5],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.25,0.25],
+        [0.5,0.25,0.75],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.5,0.75,0.25],
+        [0.5,0.75,0.75],
+        [0.75,0,0.25],
+        [0.75,0,0.75],
+        [0.75,0.25,0],
+        [0.75,0.25,0.5],
+        [0.75,0.5,0.25],
+        [0.75,0.5,0.75],
+        [0.75,0.75,0],
+        [0.75,0.75,0.5]
+    ],
+    "229": [
+        [0,0,0],
+        [0.5,0.5,0.5]
+    ],
+    "230": [
+        [0,0,0],
+        [0,0,0.5],
+        [0,0.5,0],
+        [0,0.5,0.5],
+        [0.25,0.25,0.25],
+        [0.25,0.25,0.75],
+        [0.25,0.75,0.25],
+        [0.25,0.75,0.75],
+        [0.5,0,0],
+        [0.5,0,0.5],
+        [0.5,0.5,0],
+        [0.5,0.5,0.5],
+        [0.75,0.25,0.25],
+        [0.75,0.25,0.75],
+        [0.75,0.75,0.25],
+        [0.75,0.75,0.75]
+    ]
+}
\ No newline at end of file
diff --git a/tests/test_AFLOW.py b/tests/test_AFLOW.py
index 5e3ec7a..933cea3 100755
--- a/tests/test_AFLOW.py
+++ b/tests/test_AFLOW.py
@@ -4,7 +4,8 @@
     get_crystal_genome_designation_from_atoms, get_wyckoff_lists_from_prototype, \
     frac_pos_match_allow_permute_wrap, frac_pos_match_allow_wrap, get_real_to_virtual_species_map, \
     shuffle_atoms, get_pearson_symbol_from_prototype, get_centering_from_prototype, \
-    solve_for_cell_params
+    solve_for_cell_params, minimize_wrapper,incorrectSpaceGroupException
+from ase.calculators.kim.kim import KIM
 from random import random
 import json
 from copy import copy
@@ -104,7 +105,6 @@ def test_solve_for_internal_params():
                 equation_sets = equation_sets_cache[prototype_label]
             print(prototype_label)
             print(aflow.solve_for_prototype_params(atoms,equation_sets,prototype_label))
-            
 
 def test_get_prototype(
     materials=[CRYSTAL_GENOME_INITIAL_STRUCTURES[test_case] for test_case in TEST_CASES]
@@ -157,31 +157,32 @@ def test_get_prototype(
             
             atoms.rotate((random(),random(),random()),(random(),random(),random()),rotate_cell=True)
             
-            atoms.translate((random(),random(),random()))
+            atoms.translate((random()*1000,random()*1000,random()*1000))
+            
             atoms.wrap()
-                
+            
+            atoms.calc = KIM('LJ_ElliottAkerson_2015_Universal__MO_959249795837_003')
+            minimize_wrapper(atoms,fix_symmetry=True,variable_cell=True,steps=2,opt_kwargs={"maxstep":0.05})
+            
+            
+            
+            crystal_did_not_rotate = False
             try:
                 redetected_parameter_values = aflow.solve_for_prototype_params(atoms,equation_sets,prototype_label)
-            
                 if redetected_parameter_values is None:                
                     print(f'Was not able to solve for parameters of {prototype_label}')
-                    filename = 'output/' + prototype_label + '.POSCAR'
-                    print(f'Dumping atoms to {filename}')
-                    atoms.write(filename,format='vasp',sort=True)
-                    continue
-            
-                crystal_did_not_rotate = aflow.confirm_unrotated_prototype_designation(
-                    atoms,
-                    species,
-                    prototype_label,
-                    redetected_parameter_values
-                )
-            except AFLOW.tooSymmetricException as e:
+                else:
+                    crystal_did_not_rotate = aflow.confirm_unrotated_prototype_designation(
+                        atoms,
+                        species,
+                        prototype_label,
+                        redetected_parameter_values
+                    )
+            except (AFLOW.tooSymmetricException,AFLOW.failedToMatchException,incorrectSpaceGroupException) as e:
                 print(e)
-                continue
             
             if not crystal_did_not_rotate:
-                print(f'Failed to confirm unrotated prototype designation for {prototype_label}')
+                print(f'Failed to solve for parameters or confirm unrotated prototype designation for {prototype_label}')
                 match_counts_by_pearson[pearson]['nonmatch'] += 1
                 match_counts_by_spacegroup[spacegroup]['nonmatch'] += 1
                 filename = 'output/' + prototype_label + '.POSCAR'