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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[
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[
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[
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[
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6.035... | [
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[
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[
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34,
34
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1,
1,
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] | mp-1018116 | P-6m2 | In-Nb-Se | 0.002577 | 0 | null | -0.000002 | 3,684.618765 | 55.48888 |
[
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[
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] | alex<agm002321446> | Pnma | Os-Tb | 0.049159 | null | null | -0.000004 | 5,346.454156 | 94.363396 |
[
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... | [
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1,
1,
1
] | mp-1189950 | Pnma | Lu-Pd-Si | 0 | 0 | null | null | 5,465.843217 | 134.416702 |
[
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] | alex<agm002242184> | Cmcm | Lu-Pd-Si | 0.025494 | null | null | -0.000654 | 5,465.843217 | 135.279205 |
[
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] | alex<agm002240473> | C2/m | Lu-Pd-Si | 0 | null | null | 0.003362 | 3,887.276523 | 113.932289 |
[
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[
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] | [
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] | alex<agm001261358> | P-6m2 | Lu-Pd-Si | 0.04096 | null | null | 0 | 4,594.408873 | 131.588547 |
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[
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[
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] | alex<agm002187972> | Pnma | Lu-Pd-Si | 0 | null | null | -0.000092 | 4,594.408873 | 125.61795 |
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[
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] | [
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1,
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] | alex<agm002355962> | P6_3mc | Lu-Pd-Si | 0.066833 | null | null | -0.000001 | 4,594.408873 | 115.542 |
[
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1,
1
] | alex<agm002242228> | P2_1/c | Lu-Pd-Si | 0.043085 | null | null | -0.000021 | 4,594.408873 | 118.608353 |
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[
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[
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] | [
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49,
34,
34
] | [
1,
1,
1
] | mp-20279 | P-6m2 | In-Nb-Se | 0 | 0 | 44.043684 | -0.000027 | 3,684.618765 | 42.378727 |
[
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[
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[
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] | [
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] | [
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1,
1
] | alex<agm002316159> | P4/nmm | Lu-Pd-Si | 0.068002 | null | null | 0 | 5,183.33949 | 130.561447 |
[
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] | alex<agm002317576> | C2/c | Lu-Pd-Si | 0.055966 | null | null | -0.000175 | 4,765.262977 | 107.005608 |
[
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] | alex<agm002241001> | P2/m | Lu-Pd-Si | 0.016374 | null | null | 0.000271 | 4,042.22747 | 111.185623 |
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-2.41670263645667... | [
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] | alex<agm002241000> | I4mm | Lu-Pd-Si | 0.088855 | null | null | 0.000061 | 4,042.22747 | 117.380264 |
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46
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1,
1,
1
] | alex<agm002187008> | Immm | Lu-Pd-Si | 0.039669 | null | null | 0.000001 | 4,840.402456 | 124.447784 |
[
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] | alex<agm002240471> | Cmcm | Lu-Pd-Si | 0.014248 | null | null | -0.000028 | 4,295.346874 | 119.189339 |
[
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[
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1,
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] | mp-1205985 | P-62m | Pt-Te-Zr | 0.07239 | 0 | null | -0.000023 | 4,459.416536 | 114.578346 |
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[
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[
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[
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[
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2.56551501132... | [
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[
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] | mp-4454 | P6/mmm | B-Ce-Co | 0 | 0 | null | -0.000042 | 2,820.846257 | 194.552673 |
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[
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] | alex<agm003364575> | C2/m | B-Ce-Co | 0.05643 | null | null | 0.001921 | 2,832.367649 | 164.345245 |
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[
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] | alex<agm002254771> | Fmmm | B-Ce-Co | 0.015502 | null | null | 0.007919 | 2,832.367649 | 174.279755 |
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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<agm002136921> | Fddd | B-Ce-Co | 0.037156 | null | null | 0.007579 | 2,846.317445 | 140.741379 |
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] | [
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] | alex<agm002255902> | P6_222 | B-Ce-Co | 0.073451 | null | null | 0.001513 | 2,880.356742 | 131.937424 |
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[
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[
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] | [
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[
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-0.990789977... | [
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] | [
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1,
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] | mp-1206424 | I4/mmm | Pt-Si-Sr | 0.05423 | 0 | null | 0 | 7,246.923078 | 107.01947 |
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[
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3... | [
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[
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] | [
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78
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] | mp-1218889 | I4/mmm | Pt-Si-Sr | 0.035384 | 0 | null | 0 | 7,246.923078 | 112.075813 |
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[
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[
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] | [
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[
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6.553123,
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[
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] | [
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38,
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38,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-971914 | P2_13 | Pt-Si-Sr | 0 | 0 | null | -0 | 6,648.261605 | 61.832645 |
[
[
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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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38,
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14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002188322> | P2_1/c | Pt-Si-Sr | 0.076324 | null | null | 0.000066 | 6,648.261605 | 55.958622 |
[
[
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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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0,
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] | [
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49,
34,
34
] | [
1,
1,
1
] | alex<agm002784076> | R-3m | In-Nb-Se | 0.083083 | null | null | 0.000179 | 3,684.618765 | 42.55302 |
[
[
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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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[
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0,
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] | [
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14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002316761> | I-43m | Pt-Si-Sr | 0.093695 | null | null | 0.000011 | 6,924.895244 | 93.96386 |
[
[
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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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38,
38,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002316760> | Immm | Pt-Si-Sr | 0.060148 | null | null | 0.000112 | 6,924.895244 | 90.076714 |
[
[
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[
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1.27063528384392... | [
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[
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] | [
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14,
14,
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78
] | [
1,
1,
1
] | alex<agm002241055> | I4mm | Pt-Si-Sr | 0 | null | null | 0.000031 | 5,783.676717 | 84.295753 |
[
[
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[
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[
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] | [
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38,
14,
78
] | [
1,
1,
1
] | alex<agm003184225> | Amm2 | Pt-Si-Sr | 0.046173 | null | null | 0.000588 | 5,845.919588 | 41.868435 |
[
[
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[
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[
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[
1.0877... | [
[
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[
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[
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] | [
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38,
38,
38,
14,
14,
78,
78
] | [
1,
1,
1
] | alex<agm003628829> | P2_1/m | Pt-Si-Sr | 0.045916 | null | null | 0.000071 | 5,845.919588 | 43.272858 |
[
[
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[
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[
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[
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[
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8... | [
[
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[
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[
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] | [
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38,
38,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003337940> | C2/m | Pt-Si-Sr | 0.037323 | null | null | -0.000076 | 7,227.621531 | 70.371254 |
[
[
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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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38,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002240662> | P6_3/mmc | Pt-Si-Sr | 0.054273 | null | null | 0.000095 | 7,742.786365 | 138.793564 |
[
[
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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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]
] | [
38,
14,
14,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002240661> | P6/mmm | Pt-Si-Sr | 0.040113 | null | null | -0.000001 | 7,742.786365 | 147.423828 |
[
[
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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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14,
78,
78
] | [
1,
1,
1
] | alex<agm003184221> | R-3m | Pt-Si-Sr | 0.07662 | null | null | 0.000002 | 7,593.744879 | 109.54583 |
[
[
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[
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[
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[
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3.4718152950000003
... | [
[
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[
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[
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] | [
38,
38,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002382744> | Pmmn | Pt-Si-Sr | 0.052039 | null | null | -0 | 7,593.744879 | 105.856857 |
[
[
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[
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[
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[
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[
-2.0659123797417... | [
[
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[
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[
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] | [
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41,
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41,
41,
41,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-1220598 | P-6 | In-Nb-Se | 0.01847 | 0 | null | -0.000001 | 4,858.584703 | 73.466042 |
[
[
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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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38,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002242588> | Cmcm | Pt-Si-Sr | 0.062346 | null | null | 0.000001 | 7,593.744879 | 103.152435 |
[
[
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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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38,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003630935> | C2/c | Pt-Si-Sr | 0.070639 | null | null | -0.000001 | 7,593.744879 | 92.427071 |
[
[
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[
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[
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[
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[
-5.56027815947... | [
[
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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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38,
14,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002356101> | R-3m | Pt-Si-Sr | 0.088957 | null | null | 0.000002 | 7,455.955439 | 98.61348 |
[
[
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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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14,
14,
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78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003475145> | Immm | Pt-Si-Sr | 0 | null | null | -0.000022 | 8,215.924432 | 153.197922 |
[
[
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0,
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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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14,
14,
78
] | [
1,
1,
1
] | alex<agm003184222> | C2/m | Pt-Si-Sr | 0.062431 | null | null | 0.000062 | 6,180.14135 | 90.986305 |
[
[
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[
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[
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],
[
2.12966247000... | [
[
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[
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],
[
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] | [
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38,
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14,
14,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003349506> | P-62m | Pt-Si-Sr | 0.073157 | null | null | -0.000084 | 7,875.216058 | 123.916443 |
[
[
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[
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[
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[
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0.886600673247... | [
[
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],
[
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[
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
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78,
78,
78
] | [
1,
1,
1
] | alex<agm003589398> | Im-3 | Pt-Si-Sr | 0.035409 | null | null | 0.002489 | 6,390.92003 | 96.059799 |
[
[
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0,
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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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[
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0,
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] | [
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38,
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14,
14,
14,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003364258> | Fmmm | Pt-Si-Sr | 0.067945 | null | null | -0.000016 | 7,533.150383 | 116.713997 |
[
[
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[
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[
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[
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78,
78
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[
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[
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[
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[
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29
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1,
1,
1
] | mp-1078916 | P4/mbm | Cu-In-Tm | 0 | 0 | null | null | 2,531.425889 | 71.106247 |
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[
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[
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] | [
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1,
1,
1
] | mp-1018685 | P6_3/mmc | Cu-Er-Sn | 0.050871 | 0 | null | -0 | 2,299.637784 | 71.124222 |
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[
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1,
1,
1
] | mp-1205928 | C2/m | F-K-Ru | 0.063899 | 0.3341 | null | 0.003629 | 5,488.30966 | 37.008976 |
[
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1,
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[
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[
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2... | [
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1,
1,
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] | alex<agm002148465> | P-3m1 | F-K-Ru | 0 | null | null | 0.01417 | 5,260.099666 | 18.411146 |
[
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[
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33
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1,
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] | alex<agm002211265> | I4/mmm | As-Fe-Pr | 0.060389 | null | null | 0.010106 | 2,963.298867 | 90.020027 |
[
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... | [
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] | mp-1189287 | Im-3m | Er-Ge-Os | 0.021091 | 0 | null | -0 | 6,164.516685 | 175.550522 |
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[
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] | [
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1,
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] | alex<agm002277709> | P-62m | Er-Ge-Os | 0.050716 | null | null | 0.00001 | 5,550.920538 | 142.86232 |
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[
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] | alex<agm002214847> | Pnma | Er-Ge-Os | 0.069696 | null | null | 0.000299 | 5,550.920538 | 134.064667 |
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76
] | [
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] | alex<agm003345694> | Ibam | Er-Ge-Os | 0.062188 | null | null | -0 | 5,455.945406 | 127.147026 |
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] | [
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1,
1,
1
] | mp-1206800 | P6_3mc | Cu-Er-Sn | 0 | 0 | null | 0.000001 | 2,299.637784 | 71.530434 |
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... | [
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] | [
1,
1,
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] | alex<agm002339498> | I-42m | Er-Ge-Os | 0.082783 | null | null | 0.000667 | 6,063.677192 | 142.359314 |
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... | [
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76
] | [
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] | alex<agm003619672> | Cmcm | Er-Ge-Os | 0.097954 | null | null | -0.000053 | 5,023.436011 | 124.443336 |
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29
] | [
1,
1,
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] | mp-1189362 | R-3m | Cu-Dy-Ga | 0.032592 | 0 | null | -0.000013 | 1,959.170835 | 102.335091 |
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1.6... | [
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] | [
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] | [
1,
1,
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] | mp-1225592 | I-4m2 | Cu-Dy-Ga | 0.010903 | 0 | null | 0.000008 | 2,289.650173 | 77.544189 |
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[
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29
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1,
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] | alex<agm003712377> | P2_1/m | Cu-Dy-Ga | 0.041054 | null | null | -0.000066 | 2,289.650173 | 72.857147 |
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[
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] | [
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] | [
1,
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] | alex<agm003412600> | Pmm2 | Cu-Dy-Ga | 0.006976 | null | null | 0.000027 | 2,509.958927 | 71.912399 |
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[
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29
] | [
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] | mp-1225660 | Cm | Cu-Dy-Ga | 0.013076 | 0 | null | 0 | 2,497.84305 | 74.791565 |
[
[
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1.4019157680724537,
5.62613843621549
],
[
3.5401082300441566,
3.5931699696820942,
2.8821547329664248
],
[
4.730692407044653,
3.593844306256691,
5.717872109819551
],
[
1.2094047000520458,
1.4012414314978567,
2.7904210593623633
],
[
... | [
[
4.040151733393005,
0,
1.678674394112954
],
[
1.8999453737036944,
4.995085737754548,
1.1284614150689602
],
[
0,
0,
5.70115736
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] | [
66,
66,
31,
31,
29,
29
] | [
1,
1,
1
] | mp-1225663 | C2/m | Cu-Dy-Ga | 0.01906 | 0 | null | -0.000006 | 2,473.358263 | 77.146667 |
[
[
-7.995182479009575e-17,
1.3057123873717928,
2.261560195
],
[
1.7814771850000002,
-1.3057123873717928,
2.261560195
],
[
1.781477185,
0,
4.52312039
]
] | [
[
3.56295437,
0,
2.181680332364287e-16
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[
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3.917137162115378,
2.261560195000001
],
[
2.3985547437028724e-16,
-3.917137162115378,
2.261560194999999
]
] | [
68,
29,
50
] | [
1,
1,
1
] | alex<agm001263624> | P-6m2 | Cu-Er-Sn | 0.086904 | null | null | -0.000003 | 2,299.637784 | 72.03141 |
[
[
0,
0,
-3.504359525
],
[
0,
0,
0
],
[
-2.17929155,
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],
[
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[
-2.17929155,
1.2582145630351769,
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],
[
-2.17929155,
-1.25821456303... | [
[
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],
[
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],
[
0,
0,
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] | [
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66,
31,
31,
29,
29
] | [
1,
1,
1
] | alex<agm002146460> | P6_3/mmc | Cu-Dy-Ga | 0.025943 | null | null | -0 | 2,473.358263 | 80.642838 |
[
[
3.55710324,
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2.166681085
],
[
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],
[
1.77855162,
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1.08904877427567e-16
]
] | [
[
3.55710324,
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[
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],
[
2.2979283089646155e-16,
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2.166681084999999
]
] | [
66,
31,
29
] | [
1,
1,
1
] | alex<agm001265102> | P-6m2 | Cu-Dy-Ga | 0.015063 | null | null | -0.000011 | 2,473.358263 | 80.144028 |
[
[
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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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[
2.115029245,
2.115029245,
3.244380500000... | [
[
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],
[
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[
0,
0,
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] | [
66,
66,
31,
31,
29,
29
] | [
1,
1,
1
] | alex<agm003611655> | P4/nmm | Cu-Dy-Ga | 0.049515 | null | null | -0.00006 | 2,473.358263 | 76.983513 |
[
[
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[
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],
[
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],
[
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6.316422271424878
],
... | [
[
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0,
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],
[
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],
[
3.8249920355428026e-16,
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3.6065258699999987
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] | [
66,
66,
66,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002208439> | P-62m | Cu-Dy-Ga | 0.027997 | null | null | -0 | 2,473.358263 | 87.883095 |
[
[
0,
0,
0
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[
9.381747153091452e-17,
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2.6537713149999997
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[
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[
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0,
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],
[
1.9937479350000002,
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1.3268856574999999
],... | [
[
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0,
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[
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],
[
2.8145241459274353e-16,
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2.6537713149999993
]
] | [
66,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | mp-568354 | P6/mmm | Cu-Dy-Ga | 0.046468 | 0 | null | -0.000033 | 2,141.065077 | 88.233475 |
[
[
0,
0,
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[
0,
0,
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[
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1.204613644058493,
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],
[
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],
[
-2.086452035,
-1.2046136440584931,
-11.744982873084382
],
[
... | [
[
-2.0864520350000006,
-3.613840932175478,
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],
[
-2.0864520349999998,
3.613840932175478,
2.5551668062372314e-16
],
[
0,
0,
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]
] | [
66,
66,
31,
31,
31,
31,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003435434> | P6_3/mmc | Cu-Dy-Ga | 0.035617 | null | null | 0.000001 | 2,141.065077 | 100.159882 |
[
[
0,
0,
0
],
[
2.19397548,
0,
5.175171675340829
],
[
-1.343422524494889e-16,
2.19397548,
5.175171675340829
],
[
2.19397548,
2.19397548,
1.1946542868550256
],
[
2.19397548,
2.19397548,
6.518594083144975
],
[
-1.343422524494889e-16,
... | [
[
4.38795096,
0,
2.686845048989778e-16
],
[
-2.686845048989778e-16,
4.38795096,
2.686845048989778e-16
],
[
0,
0,
7.71324837
]
] | [
66,
31,
31,
31,
31,
31,
31,
29
] | [
1,
1,
1
] | alex<agm002267363> | P4/mmm | Cu-Dy-Ga | 0.033313 | null | null | -0.000142 | 2,163.168545 | 70.558022 |
[
[
0,
0,
0
],
[
-4.292118793614983,
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-6.018925626341409
],
[
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-0.7505494431465637,
-2.6480560005819185
],
[
-2.734695177416329,
-1.743458357613305,
-4.333490813461664
]
] | [
[
-1.6231829804322893,
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],
[
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0,
-1.5189188484616636
],
[
0,
0,
-5.62914393
]
] | [
66,
31,
31,
29
] | [
1,
1,
1
] | alex<agm001944188> | R-3m | Cu-Dy-Ga | 0.051936 | null | null | -0 | 2,363.981701 | 80.136574 |
[
[
1.0482939785204995e-10,
0.8908670825237583,
1.6429403775
],
[
2.1743170754898777,
4.163109512789844,
4.9288211325
],
[
4.4357748314364514e-10,
3.7696366124611074,
2.943256448396482
],
[
2.174317075151129,
1.284339982852495,
3.628505061603519
],
[
... | [
[
4.34863415,
0,
2.662770446230185e-16
],
[
-2.1743170744052924,
5.053976595313602,
3.3689104243784836e-16
],
[
0,
0,
6.57176151
]
] | [
66,
66,
31,
31,
31,
31,
29,
29
] | [
1,
1,
1
] | alex<agm002208399> | Cmcm | Cu-Dy-Ga | 0.012059 | null | null | -0 | 2,363.981701 | 83.33416 |
[
[
2.092262092597977,
1.6440840125,
7.546948421918931
],
[
4.890281787597977,
4.9322520375,
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],
[
3.5037772974020216,
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0.2515645080810698
],
[
0.7057576024020225,
1.6440840125,
3.6476919569189308
],
[
4.981447033181649... | [
[
5.59603939,
0,
3.4265858634330034e-16
],
[
-4.026844446874924e-16,
6.57633605,
4.026844446874924e-16
],
[
0,
0,
7.79851293
]
] | [
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003617575> | Pnma | Cu-Dy-Ga | 0.048902 | null | null | -0 | 2,363.981701 | 76.722054 |
[
[
1.8648494053015947,
1.6189829375,
7.488231059380094
],
[
4.530275315301595,
4.8569488125,
4.422100935619907
],
[
3.466002414698405,
4.8569488125,
0.4519902706199067
],
[
0.8005765046984054,
1.6189829375,
3.518120394380094
],
[
3.4648735002084843,... | [
[
5.33085182,
0,
3.264205309045921e-16
],
[
-3.965364544567109e-16,
6.47593175,
3.965364544567109e-16
],
[
0,
0,
7.94022133
]
] | [
66,
66,
66,
66,
31,
31,
31,
31,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003617576> | Pnma | Cu-Dy-Ga | 0.048952 | null | null | 0.00005 | 2,301.21676 | 89.628906 |
[
[
4.440892098500626e-16,
5.599995391045899,
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],
[
0,
0,
0
],
[
4.440892098500626e-16,
8.399993086568847,
5.23338201108281e-16
],
[
3.020110508904545e-16,
2.7999976955229515,
9.674274109583436e-16
]
] | [
[
1.3199315718739888,
3.733330260697265,
2.2861885450000003
],
[
1.3199315718739888,
3.733330260697265,
-2.2861885449999995
],
[
-2.639863143747977,
3.733330260697265,
0
]
] | [
66,
31,
29,
29
] | [
1,
1,
1
] | alex<agm002145765> | Fm-3m | Cu-Dy-Ga | 0.059815 | null | null | -0 | 2,301.21676 | 97.961731 |
[
[
-2.1522825500000002,
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[
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1.2426209096146343,
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],
[
0,
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0
],
[
0,
0,
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],
[
-2.1522825500000002,
-1.2426209096146346,
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],
[
-2.152282... | [
[
-2.1522825500000002,
-3.7278627288439026,
-5.271571871436406e-16
],
[
-2.1522825499999994,
3.7278627288439026,
2.635785935718203e-16
],
[
0,
0,
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]
] | [
66,
66,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002266657> | P6_3/mmc | Cu-Dy-Ga | 0.029671 | null | null | 0.000117 | 2,301.21676 | 90.118431 |
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