kim-tools 0.2.0b0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- kim_tools/__init__.py +14 -0
- kim_tools/aflow_util/__init__.py +4 -0
- kim_tools/aflow_util/core.py +1782 -0
- kim_tools/aflow_util/data/README_PROTO.TXT +3241 -0
- kim_tools/ase/__init__.py +4 -0
- kim_tools/ase/core.py +749 -0
- kim_tools/kimunits.py +162 -0
- kim_tools/symmetry_util/__init__.py +4 -0
- kim_tools/symmetry_util/core.py +552 -0
- kim_tools/symmetry_util/data/possible_primitive_shifts.json +1 -0
- kim_tools/symmetry_util/data/primitive_GENPOS_ops.json +1 -0
- kim_tools/symmetry_util/data/space_groups_for_each_bravais_lattice.json +179 -0
- kim_tools/symmetry_util/data/wyck_pos_xform_under_normalizer.json +1344 -0
- kim_tools/symmetry_util/data/wyckoff_multiplicities.json +2193 -0
- kim_tools/symmetry_util/data/wyckoff_sets.json +232 -0
- kim_tools/test_driver/__init__.py +4 -0
- kim_tools/test_driver/core.py +1932 -0
- kim_tools/vc/__init__.py +4 -0
- kim_tools/vc/core.py +397 -0
- kim_tools-0.2.0b0.dist-info/METADATA +32 -0
- kim_tools-0.2.0b0.dist-info/RECORD +24 -0
- kim_tools-0.2.0b0.dist-info/WHEEL +5 -0
- kim_tools-0.2.0b0.dist-info/licenses/LICENSE.CDDL +380 -0
- kim_tools-0.2.0b0.dist-info/top_level.txt +1 -0
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|
+
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|
|
1842
|
+
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|
|
1843
|
+
"198": {
|
|
1844
|
+
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|
|
1845
|
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|
|
1846
|
+
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|
|
1847
|
+
"199": {
|
|
1848
|
+
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|
|
1849
|
+
"b": 12,
|
|
1850
|
+
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|
|
1851
|
+
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|
|
1852
|
+
"200": {
|
|
1853
|
+
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|
|
1854
|
+
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|
|
1855
|
+
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|
|
1856
|
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|
|
1857
|
+
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|
|
1858
|
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|
|
1859
|
+
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|
|
1860
|
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|
|
1861
|
+
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|
|
1862
|
+
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|
|
1863
|
+
"b": 1,
|
|
1864
|
+
"a": 1
|
|
1865
|
+
},
|
|
1866
|
+
"201": {
|
|
1867
|
+
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|
|
1868
|
+
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|
|
1869
|
+
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|
|
1870
|
+
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|
|
1871
|
+
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|
|
1872
|
+
"c": 4,
|
|
1873
|
+
"b": 4,
|
|
1874
|
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"a": 2
|
|
1875
|
+
},
|
|
1876
|
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"202": {
|
|
1877
|
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|
|
1878
|
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|
|
1879
|
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|
|
1880
|
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|
|
1881
|
+
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|
|
1882
|
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|
|
1883
|
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|
|
1884
|
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"b": 4,
|
|
1885
|
+
"a": 4
|
|
1886
|
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},
|
|
1887
|
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"203": {
|
|
1888
|
+
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|
|
1889
|
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|
|
1890
|
+
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|
|
1891
|
+
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|
|
1892
|
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|
|
1893
|
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|
|
1894
|
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|
|
1895
|
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},
|
|
1896
|
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"204": {
|
|
1897
|
+
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|
|
1898
|
+
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|
|
1899
|
+
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|
|
1900
|
+
"e": 12,
|
|
1901
|
+
"d": 12,
|
|
1902
|
+
"c": 8,
|
|
1903
|
+
"b": 6,
|
|
1904
|
+
"a": 2
|
|
1905
|
+
},
|
|
1906
|
+
"205": {
|
|
1907
|
+
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|
|
1908
|
+
"c": 8,
|
|
1909
|
+
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|
|
1910
|
+
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|
|
1911
|
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},
|
|
1912
|
+
"206": {
|
|
1913
|
+
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|
|
1914
|
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|
|
1915
|
+
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|
|
1916
|
+
"b": 8,
|
|
1917
|
+
"a": 8
|
|
1918
|
+
},
|
|
1919
|
+
"207": {
|
|
1920
|
+
"k": 24,
|
|
1921
|
+
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|
|
1922
|
+
"i": 12,
|
|
1923
|
+
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|
|
1924
|
+
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|
|
1925
|
+
"f": 6,
|
|
1926
|
+
"e": 6,
|
|
1927
|
+
"d": 3,
|
|
1928
|
+
"c": 3,
|
|
1929
|
+
"b": 1,
|
|
1930
|
+
"a": 1
|
|
1931
|
+
},
|
|
1932
|
+
"208": {
|
|
1933
|
+
"m": 24,
|
|
1934
|
+
"l": 12,
|
|
1935
|
+
"k": 12,
|
|
1936
|
+
"j": 12,
|
|
1937
|
+
"i": 12,
|
|
1938
|
+
"h": 12,
|
|
1939
|
+
"g": 8,
|
|
1940
|
+
"f": 6,
|
|
1941
|
+
"e": 6,
|
|
1942
|
+
"d": 6,
|
|
1943
|
+
"c": 4,
|
|
1944
|
+
"b": 4,
|
|
1945
|
+
"a": 2
|
|
1946
|
+
},
|
|
1947
|
+
"209": {
|
|
1948
|
+
"j": 96,
|
|
1949
|
+
"i": 48,
|
|
1950
|
+
"h": 48,
|
|
1951
|
+
"g": 48,
|
|
1952
|
+
"f": 32,
|
|
1953
|
+
"e": 24,
|
|
1954
|
+
"d": 24,
|
|
1955
|
+
"c": 8,
|
|
1956
|
+
"b": 4,
|
|
1957
|
+
"a": 4
|
|
1958
|
+
},
|
|
1959
|
+
"210": {
|
|
1960
|
+
"h": 96,
|
|
1961
|
+
"g": 48,
|
|
1962
|
+
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|
|
1963
|
+
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|
|
1964
|
+
"d": 16,
|
|
1965
|
+
"c": 16,
|
|
1966
|
+
"b": 8,
|
|
1967
|
+
"a": 8
|
|
1968
|
+
},
|
|
1969
|
+
"211": {
|
|
1970
|
+
"j": 48,
|
|
1971
|
+
"i": 24,
|
|
1972
|
+
"h": 24,
|
|
1973
|
+
"g": 24,
|
|
1974
|
+
"f": 16,
|
|
1975
|
+
"e": 12,
|
|
1976
|
+
"d": 12,
|
|
1977
|
+
"c": 8,
|
|
1978
|
+
"b": 6,
|
|
1979
|
+
"a": 2
|
|
1980
|
+
},
|
|
1981
|
+
"212": {
|
|
1982
|
+
"e": 24,
|
|
1983
|
+
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|
|
1984
|
+
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|
|
1985
|
+
"b": 4,
|
|
1986
|
+
"a": 4
|
|
1987
|
+
},
|
|
1988
|
+
"213": {
|
|
1989
|
+
"e": 24,
|
|
1990
|
+
"d": 12,
|
|
1991
|
+
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|
|
1992
|
+
"b": 4,
|
|
1993
|
+
"a": 4
|
|
1994
|
+
},
|
|
1995
|
+
"214": {
|
|
1996
|
+
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|
|
1997
|
+
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|
|
1998
|
+
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|
|
1999
|
+
"f": 24,
|
|
2000
|
+
"e": 16,
|
|
2001
|
+
"d": 12,
|
|
2002
|
+
"c": 12,
|
|
2003
|
+
"b": 8,
|
|
2004
|
+
"a": 8
|
|
2005
|
+
},
|
|
2006
|
+
"215": {
|
|
2007
|
+
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|
|
2008
|
+
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|
|
2009
|
+
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|
|
2010
|
+
"g": 6,
|
|
2011
|
+
"f": 6,
|
|
2012
|
+
"e": 4,
|
|
2013
|
+
"d": 3,
|
|
2014
|
+
"c": 3,
|
|
2015
|
+
"b": 1,
|
|
2016
|
+
"a": 1
|
|
2017
|
+
},
|
|
2018
|
+
"216": {
|
|
2019
|
+
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|
|
2020
|
+
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|
|
2021
|
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|
|
2022
|
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|
|
2023
|
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|
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2024
|
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|
|
2025
|
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|
|
2026
|
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|
|
2027
|
+
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|
|
2028
|
+
},
|
|
2029
|
+
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|
|
2030
|
+
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|
|
2031
|
+
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|
|
2032
|
+
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|
|
2033
|
+
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|
|
2034
|
+
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|
|
2035
|
+
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|
|
2036
|
+
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|
|
2037
|
+
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|
|
2038
|
+
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|
|
2039
|
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|
|
2040
|
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|
|
2041
|
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|
|
2042
|
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2043
|
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2044
|
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|
|
2045
|
+
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|
|
2046
|
+
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|
|
2047
|
+
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|
|
2048
|
+
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|
|
2049
|
+
},
|
|
2050
|
+
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|
2051
|
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|
2052
|
+
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|
2053
|
+
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|
2054
|
+
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|
|
2055
|
+
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|
|
2056
|
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|
2057
|
+
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|
|
2058
|
+
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|
|
2059
|
+
},
|
|
2060
|
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|
|
2061
|
+
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|
2062
|
+
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|
|
2063
|
+
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|
|
2064
|
+
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|
|
2065
|
+
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|
|
2066
|
+
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|
|
2067
|
+
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|
|
2068
|
+
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|
|
2069
|
+
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|
|
2070
|
+
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|
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2071
|
+
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|
2072
|
+
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|
|
2073
|
+
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2074
|
+
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|
2075
|
+
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|
|
2076
|
+
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|
|
2077
|
+
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|
|
2078
|
+
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|
|
2079
|
+
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|
|
2080
|
+
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|
|
2081
|
+
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|
|
2082
|
+
},
|
|
2083
|
+
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|
|
2084
|
+
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|
|
2085
|
+
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|
|
2086
|
+
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|
|
2087
|
+
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|
|
2088
|
+
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|
|
2089
|
+
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|
|
2090
|
+
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|
|
2091
|
+
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|
|
2092
|
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|
|
2093
|
+
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|
|
2094
|
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|
|
2095
|
+
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|
|
2096
|
+
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|
|
2097
|
+
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|
|
2098
|
+
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|
|
2099
|
+
"h": 12,
|
|
2100
|
+
"g": 12,
|
|
2101
|
+
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|
|
2102
|
+
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|
|
2103
|
+
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|
|
2104
|
+
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|
|
2105
|
+
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|
|
2106
|
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|
|
2107
|
+
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|
|
2108
|
+
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|
|
2109
|
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|
2110
|
+
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|
|
2111
|
+
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|
|
2112
|
+
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|
|
2113
|
+
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|
|
2114
|
+
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|
|
2115
|
+
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|
|
2116
|
+
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|
|
2117
|
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|
|
2118
|
+
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|
|
2119
|
+
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|
|
2120
|
+
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|
|
2121
|
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|
|
2122
|
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|
|
2123
|
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|
|
2124
|
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|
2125
|
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|
2126
|
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|
|
2127
|
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|
2128
|
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|
2129
|
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|
|
2130
|
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|
|
2131
|
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|
|
2132
|
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|
|
2133
|
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|
|
2134
|
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|
|
2135
|
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|
|
2136
|
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|
|
2137
|
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|
|
2138
|
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|
|
2139
|
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|
2140
|
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|
|
2141
|
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|
2142
|
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|
2143
|
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|
2144
|
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|
2145
|
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|
2146
|
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|
|
2147
|
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|
|
2148
|
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|
|
2149
|
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|
|
2150
|
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|
2151
|
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|
2152
|
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|
2153
|
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|
2154
|
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|
|
2155
|
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|
|
2156
|
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|
|
2157
|
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|
|
2158
|
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|
|
2159
|
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|
|
2160
|
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|
2161
|
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|
2162
|
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|
2163
|
+
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|
2164
|
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|
2165
|
+
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|
|
2166
|
+
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|
|
2167
|
+
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|
|
2168
|
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|
|
2169
|
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|
2170
|
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|
2171
|
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2172
|
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2173
|
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|
2174
|
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|
2175
|
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|
|
2176
|
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|
|
2177
|
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|
2178
|
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|
|
2179
|
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|
|
2180
|
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|
|
2181
|
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|
|
2182
|
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|
|
2183
|
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|
|
2184
|
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|
2185
|
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|
2186
|
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|
2187
|
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|
|
2188
|
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|
|
2189
|
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|
|
2190
|
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|
|
2191
|
+
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|
|
2192
|
+
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|
|
2193
|
+
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|