pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
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76
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[
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33
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1,
1,
1
] | mp-1205648 | Cmcm | As-Ni-Rb | 0 | 0.5597 | null | -0.000002 | 4,514.234508 | 23.474064 |
[
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[
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28,
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33,
33
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1,
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[
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33
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[
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33,
33
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1,
1,
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37,
37,
37,
28,
28,
33,
33
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1,
1,
1
] | alex<agm002226746> | Cmcm | As-Ni-Rb | 0.091562 | null | null | 0.008 | 4,640.739831 | 16.748264 |
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2.4745917946... | [
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37,
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28,
28,
33,
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33,
33
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1,
1,
1
] | alex<agm003342054> | C2/m | As-Ni-Rb | 0.063703 | null | null | -0.000033 | 4,325.682882 | 39.297066 |
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28,
28,
28,
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33,
33,
33
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1,
1
] | alex<agm002167743> | P4/mmm | As-Ni-Rb | 0.027724 | null | null | 0.000072 | 3,236.708867 | 85.481102 |
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[
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28,
28,
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33,
33
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1,
1,
1
] | alex<agm002226501> | R-3m | As-Ni-Rb | 0.011732 | null | null | 0.000123 | 3,115.056311 | 98.626755 |
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33
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2.0890573537504578... | [
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33,
78,
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78,
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78
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1,
1
] | mp-1025311 | P4/mmm | As-Cd-Pt | 0 | 0 | null | null | 8,017.305401 | 179.595062 |
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[
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[
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28,
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33,
33
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1,
1,
1
] | alex<agm002225899> | I4/mmm | As-Ni-Rb | 0.026568 | null | null | -0.00002 | 3,652.588136 | 46.848946 |
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3.2772686578210664... | [
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33,
33,
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33
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1,
1
] | alex<agm003426176> | C2/m | As-Ni-Rb | 0.019355 | null | null | -0.000124 | 3,345.477249 | 74.558281 |
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44,
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6
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] | mp-1206413 | Pm-3m | C-Ru-Yb | 0.088257 | 0 | null | 0.000035 | 6,078.94379 | 212.748062 |
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4.204000456229915
],
[
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0,
0.39090662193497766
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[
1.30005892... | [
[
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0,
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[
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4.618423018929486,
1.2040367399913399
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[
0,
0,
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] | [
70,
70,
70,
44,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002202184> | C2/m | C-Ru-Yb | 0 | null | null | 0 | 3,654.195664 | 75.883827 |
[
[
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-1.2840044186708747e-16,
3.25476097237208
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[
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[
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2.1549558938139604
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[
2.3391845,
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5.7268506423035195
],
[
... | [
[
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0,
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[
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3.782336380000001
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[
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] | [
65,
65,
65,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | mp-1205951 | P-62m | In-Mg-Tb | 0 | 0 | null | 0.000065 | 2,464.221275 | 43.047031 |
[
[
0,
0,
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[
0,
0,
0
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[
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[
-2.4873596350000002,
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[
-2.487359635,
1.4360777548386592,
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[
-2.4873596350000002,
-1.43... | [
[
-2.4873596350000002,
-4.3082332645159775,
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],
[
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[
0,
0,
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]
] | [
65,
65,
12,
12,
49,
49
] | [
1,
1,
1
] | alex<agm002220677> | P6_3/mmc | In-Mg-Tb | 0.051548 | null | null | 0.000533 | 2,464.221275 | 43.677601 |
[
[
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[
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[
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[
2.2741701849999996,
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1.3005890036542753
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[
-2.368... | [
[
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0,
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[
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7.73612284,
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[
0,
0,
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] | [
65,
65,
65,
65,
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm002287588> | P4/mbm | In-Mg-Tb | 0.055215 | null | null | 0 | 2,547.713914 | 46.156612 |
[
[
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[
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[
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3.4095297192024963,
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[
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0.895377349656306,
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... | [
[
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0,
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[
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[
0.87629007351998,
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] | [
65,
65,
65,
12,
12,
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003381717> | Immm | In-Mg-Tb | 0.072113 | null | null | 0 | 2,366.433139 | 41.338379 |
[
[
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[
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[
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[
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0
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[
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],
[
-2.30854361,
-1.33... | [
[
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[
-2.3085436099999996,
3.998514824008472,
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[
0,
0,
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]
] | [
3,
3,
3,
59,
51,
51
] | [
1,
1,
1
] | mp-1018779 | P-3m1 | Li-Pr-Sb | 0 | 0 | null | null | 3,336.794932 | 39.390869 |
[
[
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0
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[
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[
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1.4248242262682997,
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[
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],
[
-2.0933810001458792,
2.0714977348... | [
[
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0,
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[
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[
0.1819255497298026,
-4.796708675762282,
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] | [
65,
65,
65,
12,
12,
49,
49
] | [
1,
1,
1
] | alex<agm003312258> | Immm | In-Mg-Tb | 0.083673 | null | null | 0.000407 | 2,598.046978 | 45.205105 |
[
[
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[
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1.87440242,
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[
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[
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1.87440242,
13.447902683793359
],
[
1.8744024199999998,
1.874402... | [
[
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0,
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[
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3.74880484,
2.2954809239670527e-16
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[
0,
0,
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]
] | [
65,
65,
65,
65,
65,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003649171> | P4/mmm | In-Mg-Tb | 0.022935 | null | null | 0.000001 | 2,655.319565 | 52.802364 |
[
[
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[
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[
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[
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0,
0
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] | [
[
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[
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4.358663501839801,
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[
-3.082040519061227,
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0
]
] | [
65,
65,
12,
49
] | [
1,
1,
1
] | alex<agm002160740> | Fm-3m | In-Mg-Tb | 0.003471 | null | null | -0.000012 | 2,685.33106 | 52.901829 |
[
[
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[
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0,
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[
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0,
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[
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] | [
[
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0,
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[
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5.03756878,
3.0846212409558187e-16
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[
0,
0,
5.03756878
]
] | [
65,
65,
12,
49
] | [
1,
1,
1
] | alex<agm001214241> | P4/mmm | In-Mg-Tb | 0.021048 | null | null | 0.002763 | 2,685.33106 | 52.125496 |
[
[
0,
0,
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[
0,
0,
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[
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3.7357165050000005
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[
1.9090483599999999,
1.90904836,
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]
] | [
[
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0,
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[
-2.337909963491504e-16,
3.81809672,
2.337909963491504e-16
],
[
0,
0,
7.47143301
]
] | [
65,
65,
12,
49
] | [
1,
1,
1
] | alex<agm001151333> | P4/mmm | In-Mg-Tb | 0.030715 | null | null | 0.000961 | 2,685.33106 | 48.437767 |
[
[
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[
0,
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[
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[
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[
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],
[
1.8918066099999997,
1.89180661,
1.9564919902434... | [
[
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0,
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[
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3.78361322,
2.316794909542305e-16
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[
0,
0,
11.34103385
]
] | [
65,
65,
65,
12,
49,
49
] | [
1,
1,
1
] | alex<agm003419537> | P4/mmm | In-Mg-Tb | 0.041719 | null | null | 0.000411 | 2,667.831899 | 48.923203 |
[
[
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[
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2.262444695,
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[
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0,
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[
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0,
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] | [
[
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0,
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[
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4.52488939,
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[
0,
0,
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]
] | [
65,
12,
12,
49
] | [
1,
1,
1
] | alex<agm001213267> | P4/mmm | In-Mg-Tb | 0.068091 | null | null | 0.00002 | 2,316.121688 | 42.627075 |
[
[
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[
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[
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[
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[
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2.407060615,
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[
-1.4738... | [
[
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0,
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[
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4.81412123,
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[
0,
0,
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]
] | [
65,
65,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003329792> | Pmmm | In-Mg-Tb | 0.040981 | null | null | -0.000002 | 2,326.791121 | 43.25222 |
[
[
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0,
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[
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[
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[
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],
[
-3.06129889625... | [
[
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0,
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[
-2.3550833260424033,
5.310421268688709,
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],
[
0,
0,
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]
] | [
3,
3,
3,
59,
59,
51,
51
] | [
1,
1,
1
] | alex<agm003311201> | C2/m | Li-Pr-Sb | 0.073936 | null | null | -0.000001 | 3,275.702356 | 39.300808 |
[
[
0,
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0
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[
0,
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[
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[
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[
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1.90371977,
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],
[
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1.90371977,
5.66245242
]
] | [
[
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0,
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[
-2.331384322804035e-16,
3.80743954,
2.331384322804035e-16
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[
0,
0,
11.32490484
]
] | [
65,
65,
65,
12,
12,
49
] | [
1,
1,
1
] | alex<agm003411137> | P4/mmm | In-Mg-Tb | 0.040728 | null | null | 0.000369 | 2,705.304278 | 48.129253 |
[
[
0,
0,
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[
0,
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[
0,
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[
0,
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[
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0
],
[
1.800705785,
1.800705785,
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],
[
1.800705785,
1.800705785,
... | [
[
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0,
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[
-2.2052285758063717e-16,
3.60141157,
2.2052285758063717e-16
],
[
0,
0,
20.15804563
]
] | [
65,
65,
65,
65,
12,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003649172> | P4/mmm | In-Mg-Tb | 0.056017 | null | null | 0 | 2,537.084494 | 56.774101 |
[
[
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[
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[
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[
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1.89696716,
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],
[
1.8969671599999998,
1.8969... | [
[
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0,
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],
[
-2.323114760581645e-16,
3.79393432,
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[
0,
0,
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]
] | [
65,
65,
65,
65,
65,
12,
12,
12,
12,
49
] | [
1,
1,
1
] | alex<agm003649170> | P4/mmm | In-Mg-Tb | 0.041083 | null | null | 0.000166 | 2,723.437892 | 48.291271 |
[
[
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[
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0,
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[
-1.4218013586003085e-16,
2.32197783,
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[
0,
0,
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]
] | [
[
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[
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],
[
0,
0,
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]
] | [
65,
12,
49,
49
] | [
1,
1,
1
] | alex<agm001214222> | P4/mmm | In-Mg-Tb | 0 | null | null | 0.000028 | 2,335.121487 | 49.146538 |
[
[
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[
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[
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[
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],
[
-0.757... | [
[
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],
[
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0,
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],
[
-3.3770961347223327,
-5.420145999385726,
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] | [
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65,
65,
65,
12,
12,
12,
12,
12,
12,
49,
49
] | [
1,
1,
1
] | alex<agm003413648> | Fmmm | In-Mg-Tb | 0.085784 | null | null | 0.00017 | 2,475.219573 | 47.298603 |
[
[
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[
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[
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[
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],
[
2.1825394704147865,
1... | [
[
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[
2.032114245505488,
5.74768705257086,
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[
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5.74768705257086,
0
]
] | [
37,
37,
37,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205725 | Fm-3m | F-Pr-Rb | 0.072518 | 5.5085 | null | -0.000006 | 4,197.562247 | 27.007029 |
[
[
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[
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[
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[
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[
4.401564334710498,
-8.36649839561... | [
[
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[
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[
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0,
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]
] | [
37,
37,
37,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205721 | I4/mmm | F-Pr-Rb | 0.099391 | 4.5234 | null | null | 4,197.562247 | 22.763586 |
[
[
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[
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[
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[
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-0.002822123199096746,
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[
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[
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0,
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[
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] | [
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37,
37,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210600> | C2 | F-Pr-Rb | 0.010357 | null | null | -0 | 4,197.562247 | 20.345945 |
[
[
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[
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[
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[
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0.76579707846956... | [
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[
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[
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] | [
37,
37,
37,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148912> | I4/m | F-Pr-Rb | 0.027034 | null | null | -0 | 4,197.562247 | 19.566072 |
[
[
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[
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[
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[
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[
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[
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0,
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[
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] | [
3,
3,
3,
3,
59,
51,
51
] | [
1,
1,
1
] | alex<agm002342476> | R-3m | Li-Pr-Sb | 0 | null | null | 0.000001 | 3,351.330661 | 35.038673 |
[
[
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[
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[
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[
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[
2.635228279195495,
3.6566791860991... | [
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[
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0,
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[
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] | [
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37,
59,
59,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362214> | I4_1/amd | F-Pr-Rb | 0.032085 | null | null | -0.000002 | 3,517.591794 | 45.993519 |
[
[
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[
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[
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[
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2.041057025,
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[
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[
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... | [
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[
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4.08211405,
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[
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0,
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] | [
37,
59,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003749174> | P4/mmm | F-Pr-Rb | 0.012605 | null | null | -0.000001 | 3,517.591794 | 52.610588 |
[
[
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[
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[
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[
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[
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4.53732825150271,... | [
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[
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0,
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] | [
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59,
59,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002211207> | Cmmm | F-Pr-Rb | 0.026985 | null | null | -0 | 3,170.110879 | 46.277283 |
[
[
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[
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[
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5.479052109... | [
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[
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] | [
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37,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148878> | P-62m | F-Pr-Rb | 0.032294 | null | null | 0.006059 | 3,835.800365 | 28.781511 |
[
[
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[
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[
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[
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[... | [
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[
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] | [
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37,
59,
59,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003322641> | Cmmm | F-Pr-Rb | 0.091135 | null | null | 0.002384 | 3,583.032161 | 36.345413 |
[
[
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[
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[
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2.... | [
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0,
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[
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[
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] | [
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5,
5,
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5,
5,
5,
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76,
76,
76,
76
] | [
1,
1,
1
] | mp-1189495 | Pnma | B-Os-Tb | 0 | 0 | null | 0 | 6,114.196525 | 202.861877 |
[
[
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[
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[
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[
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[
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0,
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[
1.5163... | [
[
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[
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] | [
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5,
5,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002255731> | P6/mmm | B-Os-Tb | 0.060075 | null | null | 0.000065 | 7,626.340177 | 229.36319 |
[
[
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[
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[
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[
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] | [
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5,
76
] | [
1,
1,
1
] | alex<agm001264726> | P-6m2 | B-Os-Tb | 0.093184 | null | null | -0 | 6,237.759682 | 157.997894 |
[
[
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[
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[
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[
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] | [
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65,
5,
5,
5,
5,
5,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002200060> | C2 | B-Os-Tb | 0.021993 | null | null | 0.000025 | 6,669.589274 | 174.609848 |
[
[
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[
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-3.7520117760167264,
-2.27902308189132... | [
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[
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0,
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] | [
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65,
5,
5,
5,
76,
76
] | [
1,
1,
1
] | alex<agm003307834> | C2/m | B-Os-Tb | 0.097028 | null | null | 0 | 6,175.064075 | 146.137772 |
[
[
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[
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[
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] | [
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[
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[
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] | [
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69,
49,
29
] | [
1,
1,
1
] | alex<agm002208631> | Fm-3m | Cu-In-Tm | 0.062375 | null | null | 0.000002 | 2,658.389998 | 39.002274 |
[
[
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[
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[
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] | [
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[
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[
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] | [
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59,
51
] | [
1,
1,
1
] | alex<agm001269990> | P-6m2 | Li-Pr-Sb | 0.027285 | null | null | 0.011659 | 3,263.804463 | 43.426258 |
[
[
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[
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[
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-4.0451387311996... | [
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[
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] | [
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65,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002199806> | Fddd | B-Os-Tb | 0 | null | null | -0.000001 | 7,126.642075 | 171.518173 |
[
[
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[
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[
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[
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... | [
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[
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] | [
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5,
5,
76,
76
] | [
1,
1,
1
] | alex<agm003401933> | I4/mmm | B-Os-Tb | 0.091315 | null | null | 0.000001 | 7,126.642075 | 177.666061 |
[
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[
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[
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[
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[
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0,
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] | [
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65,
5,
5,
5,
5,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002254920> | Fmmm | B-Os-Tb | 0.05393 | null | null | 0.000155 | 7,412.710579 | 216.380173 |
[
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[
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[
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... | [
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[
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0
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] | [
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37,
37,
69,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205998 | Fm-3m | F-Rb-Tm | 0.038121 | 5.9785 | null | -0.000006 | 4,140.526653 | 34.713547 |
[
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[
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-4.0094268937460... | [
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[
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] | [
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37,
37,
69,
9,
9,
9,
9,
9,
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] | [
1,
1,
1
] | mp-1205999 | I4/mmm | F-Rb-Tm | 0.077982 | 5.2725 | null | -0.000003 | 4,140.526653 | 19.999897 |
[
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[
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8... | [
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[
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] | [
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37,
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69,
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] | [
1,
1,
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] | alex<agm002210623> | P-1 | F-Rb-Tm | 0 | null | null | 0 | 4,140.526653 | 16.200127 |
[
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[
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0.738852011207... | [
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[
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] | [
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9,
9,
9
] | [
1,
1,
1
] | alex<agm002148919> | I4/m | F-Rb-Tm | 0.007552 | null | null | 0 | 4,140.526653 | 29.939922 |
[
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[
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[
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[
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[... | [
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003749175> | Cmc2_1 | F-Rb-Tm | 0.007995 | null | null | 0.000048 | 3,482.168621 | 34.957882 |
[
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[
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[
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6.2... | [
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37,
69,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148896> | P-62m | F-Rb-Tm | 0.068711 | null | null | 0.006572 | 3,790.363573 | 24.901299 |
[
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[
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... | [
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37,
69,
9,
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9
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1,
1,
1
] | alex<agm001082053> | I4/mmm | F-Rb-Tm | 0.06679 | null | null | 0.000102 | 3,999.630597 | 28.700104 |
[
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[
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] | [
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3,
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59,
51,
51
] | [
1,
1,
1
] | alex<agm003603858> | P4/nmm | Li-Pr-Sb | 0 | null | null | 0.000323 | 3,263.804463 | 39.643433 |
[
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[
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[
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5.2231995... | [
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] | [
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51,
51,
51
] | [
1,
1,
1
] | mp-1205343 | P4/nmm | Ca-Mn-Sb | 0.057779 | 0 | null | 0.034346 | 2,915.416233 | 44.24593 |
[
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[
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[
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[
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-2.... | [
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0,
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] | [
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25,
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51,
51
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1,
1,
1
] | mp-1232722 | C2/m | Ca-Mn-Sb | 0.083488 | 0.4916 | null | 0 | 2,759.678438 | 35.070736 |
[
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[
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[
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-1.291... | [
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0,
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] | [
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25,
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51
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1,
1,
1
] | mp-4150 | P-3m1 | Ca-Mn-Sb | 0.074624 | 0 | 35.048726 | 0 | 2,759.678438 | 35.010384 |
[
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[
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[
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] | [
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25,
25,
51,
51,
51,
51
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1,
1,
1
] | alex<agm002331454> | Cmc2_1 | Ca-Mn-Sb | 0.075277 | null | null | 0.033878 | 2,765.588057 | 37.383339 |
[
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[
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[
4.834009... | [
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[
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] | [
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29,
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83,
83
] | [
1,
1,
1
] | mp-1190137 | P6_3/mcm | Bi-Cu-Tb | 0.010452 | 0 | null | null | 4,255.773858 | 57.370098 |
[
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[
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[
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... | [
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[
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] | [
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65,
29,
29,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm002267776> | P4/nmm | Bi-Cu-Tb | 0.032308 | null | null | -0 | 4,833.84912 | 63.453754 |
[
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[... | [
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[
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] | [
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65,
65,
65,
65,
65,
29,
83,
83
] | [
1,
1,
1
] | alex<agm002208995> | P-62m | Bi-Cu-Tb | 0.039115 | null | null | 0.011127 | 3,873.775014 | 57.823341 |
[
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[
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[
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0.0898789423148134... | [
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[
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65,
65,
65,
65,
65,
65,
29,
29,
29,
29,
83,
83
] | [
1,
1,
1
] | alex<agm003477727> | I4/mcm | Bi-Cu-Tb | 0.019208 | null | null | 0.000124 | 3,456.147752 | 56.879597 |
[
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[
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[
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] | [
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75,
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82,
8,
8,
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8,
8,
8
] | [
1,
1,
1
] | mp-1205540 | Fm-3m | Mg-O-Pb-Re | 0.038498 | 0 | null | 0.003962 | 1,970.505268 | 135.631027 |
[
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[
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1.487333827625964... | [
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] | [
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59,
59,
59,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003331481> | Cmcm | Li-Pr-Sb | 0.049255 | null | null | 0.007508 | 3,255.70089 | 45.463078 |
[
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[
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5.6734... | [
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8,
8,
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8,
8,
8,
8
] | [
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1,
1
] | alex<agm004935813> | P2_1/c | Mg-O-Pb-Re | 0.039548 | null | null | 0.000021 | 1,970.505268 | 120.39135 |
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[
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1.40... | [
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[
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] | [
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38,
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8,
8,
8
] | [
1,
1,
1
] | mp-1205327 | I4/m | Ni-O-Sr-Te | 0.002401 | 1.9153 | null | 0.015587 | 2,812.927814 | 127.104462 |
[
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[
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[
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-3.8... | [
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] | [
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28,
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1,
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] | alex<agm005078005> | P312 | Ni-O-Sr-Te | 0.003401 | null | null | -0.000007 | 2,768.616295 | 68.505287 |
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[... | [
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] | [
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6
] | [
1,
1,
1
] | mp-1205718 | Cmcm | C-La-Os-Si | 0.0059 | 0 | null | null | 7,019.039941 | 168.244614 |
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[
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] | [
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] | [
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] | alex<agm002330652> | C2/m | C-La-Os-Si | 0 | null | null | 0 | 6,036.974776 | 125.990898 |
[
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[
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3.8255989... | [
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17
] | [
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] | alex<agm004939985> | P2_1/c | Cl-Li-Sc-Tl | 0.006523 | null | null | 0 | 4,763.293388 | 20.820492 |
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[
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3.8428290676697974... | [
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[
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17,
17,
17,
17,
17,
17
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1,
1,
1
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[
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[
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[
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[
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[
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[
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[
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] | [
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[
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] | alex<agm005065602> | C2/c | Ba-O-Os-Zn | 0.016328 | null | null | 0.000743 | 4,675.250918 | 114.197044 |
[
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[
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... | [
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[
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... | [
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] | [
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[
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[
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[
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9,
9,
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1,
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] | alex<agm004497850> | R-3m | F-Na-Sc-Tl | 0.022894 | null | null | 0.000053 | 4,552.392837 | 33.956814 |
[
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[
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[
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1,
1,
1
] | alex<agm002219555> | Immm | Li-Pr-Sb | 0.031544 | null | null | 0.000688 | 3,288.42381 | 39.114464 |
[
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[
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[
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... | [
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] | [
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1,
1
] | mp-1205542 | Fm-3m | F-Na-Rb-Tb | 0.002421 | 6.4622 | null | null | 3,643.129447 | 41.882389 |
[
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