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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49,
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45
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1
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[
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53,
53
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1,
1,
1
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[
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53,
53
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1,
1
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[
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-... | [
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] | [
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53,
53
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1,
1
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[
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] | [
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53
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1,
1,
1
] | alex<agm003404399> | Cmmm | I-Pr-Si | 0.032395 | null | null | 0 | 3,310.325748 | 43.02676 |
[
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] | [
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53
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1,
1,
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[
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[
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53
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1,
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[
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2.148452691984... | [
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76,
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76,
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76,
76,
76
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1,
1,
1
] | mp-1189226 | P4_2/n | B-Os-Sm | 0 | 0 | null | 0.000595 | 7,833.198537 | 226.27565 |
[
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62,
5,
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76,
76,
76
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1,
1
] | alex<agm002200054> | C2 | B-Os-Sm | 0.008167 | null | null | 0.000249 | 6,735.663693 | 157.924713 |
[
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[
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76,
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76
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1,
1,
1
] | alex<agm002254912> | Fmmm | B-Os-Sm | 0.071583 | null | null | 0.000138 | 7,469.755558 | 201.663895 |
[
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... | [
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62,
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48,
48,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-1206219 | P4/mbm | Cd-Rh-Sm | 0 | 0 | null | 0.000285 | 4,402.438839 | 100.318527 |
[
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[
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] | [
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62,
48,
45,
45
] | [
1,
1,
1
] | alex<agm002309657> | Immm | Cd-Rh-Sm | 0.012733 | null | null | -0.000008 | 4,402.438839 | 105.013474 |
[
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[
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] | [
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22,
79,
79
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1,
1
] | mp-998972 | P4/nmm | Au-Ti | 0 | 0 | null | -0.000196 | 1,117.304993 | 131.506866 |
[
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[
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[
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] | [
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62,
62,
48,
48,
48,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002235540> | P-62m | Cd-Rh-Sm | 0.015032 | null | null | 0 | 3,925.585319 | 91.482506 |
[
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[
3.12698... | [
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62,
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48,
48,
48,
48,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002352148> | Pnma | Cd-Rh-Sm | 0 | null | null | 0.000134 | 3,925.585319 | 87.194321 |
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[
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1.9524151118624... | [
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] | [
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62,
48,
48,
48,
45,
45
] | [
1,
1,
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] | alex<agm003310125> | C2/m | Cd-Rh-Sm | 0.04097 | null | null | -0 | 3,575.790031 | 83.235954 |
[
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[
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[
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48,
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45,
45,
45
] | [
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] | alex<agm003377983> | Immm | Cd-Rh-Sm | 0.091185 | null | null | 0 | 4,020.175472 | 91.063507 |
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[
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-0.85... | [
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48,
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48,
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45
] | [
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] | alex<agm003315709> | Cmce | Cd-Rh-Sm | 0.083014 | null | null | -0.000004 | 3,610.63722 | 73.948853 |
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[
1.77632611,
1.77632611,
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[
1.77632611,
1.77632611,
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] | [
[
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0,
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[
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3.55265222,
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[
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0,
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] | [
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62,
62,
48,
45,
45
] | [
1,
1,
1
] | alex<agm002308459> | P4/mmm | Cd-Rh-Sm | 0.049989 | null | null | 0.000189 | 4,147.877297 | 72.475296 |
[
[
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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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62,
48,
48,
48,
48,
45,
45
] | [
1,
1,
1
] | alex<agm002235518> | Cmcm | Cd-Rh-Sm | 0 | null | null | 0.000054 | 3,308.240855 | 78.7547 |
[
[
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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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] | [
62,
62,
48,
45
] | [
1,
1,
1
] | alex<agm001125915> | P4/mmm | Cd-Rh-Sm | 0.066739 | null | null | 0.000035 | 3,685.030613 | 65.99926 |
[
[
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[
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[
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[
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[
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[
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62,
62,
48,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003585489> | R3m | Cd-Rh-Sm | 0.014696 | null | null | -0.000001 | 5,863.005044 | 156.897232 |
[
[
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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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62,
62,
62,
48,
48,
48,
48,
48,
45,
45
] | [
1,
1,
1
] | alex<agm003366877> | P2/m | Cd-Rh-Sm | 0.025735 | null | null | -0.000002 | 3,097.644719 | 59.026752 |
[
[
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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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22,
79,
79
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1,
1,
1
] | mp-998985 | Pmma | Au-Ti | 0.040889 | 0 | null | 0.025744 | 1,117.304993 | 144.231461 |
[
[
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[
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[
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[
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[
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15.94206016088002
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[
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0,
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[
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3.53930886,
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] | [
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62,
62,
62,
62,
48,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003641693> | P4/mmm | Cd-Rh-Sm | 0.049288 | null | null | -0.000005 | 4,522.29273 | 82.387421 |
[
[
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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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[
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] | [
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48,
45,
45
] | [
1,
1,
1
] | alex<agm001220842> | P4/mmm | Cd-Rh-Sm | 0.009385 | null | null | -0.000074 | 4,820.369327 | 121.53891 |
[
[
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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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48,
45,
45
] | [
1,
1,
1
] | alex<agm002180396> | Fm-3m | Cd-Rh-Sm | 0.049751 | null | null | 0.000032 | 4,820.369327 | 112.904617 |
[
[
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[
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[
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[
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-1.064970... | [
[
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[
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[
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0
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] | [
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48,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002235409> | F-43m | Cd-Rh-Sm | 0.015286 | null | null | -0.000071 | 5,790.72781 | 153.864456 |
[
[
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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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48,
48,
48,
48,
45,
45
] | [
1,
1,
1
] | alex<agm003461548> | Cmmm | Cd-Rh-Sm | 0.089777 | null | null | -0.000004 | 3,347.097287 | 85.30249 |
[
[
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[
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[
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[
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[
2.33682,
2.33682,
2.861... | [
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[
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4.67364,
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] | [
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49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | mp-1206255 | P4/mmm | Er-In-Rh | 0 | 0 | null | 0.000006 | 2,949.261034 | 57.404613 |
[
[
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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,
45,
45
] | [
1,
1,
1
] | mp-977400 | Fm-3m | Er-In-Rh | 0.009463 | 0 | null | -0.000011 | 4,908.148796 | 128.380417 |
[
[
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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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49,
45,
45
] | [
1,
1,
1
] | alex<agm001220967> | P4/mmm | Er-In-Rh | 0 | null | null | -0.00008 | 4,908.148796 | 136.621109 |
[
[
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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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] | [
68,
68,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002308517> | Immm | Er-In-Rh | 0.033889 | null | null | 0.000059 | 4,446.528489 | 116.685425 |
[
[
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[
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[
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[
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[
1.131500... | [
[
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0,
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[
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5.64422851,
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[
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] | [
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22,
22,
22,
22,
22,
22,
22,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm004453364> | Pnma | Au-Ti | 0.087816 | null | null | 0.019171 | 1,117.304993 | 139.213638 |
[
[
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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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] | [
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68,
68,
68,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002180436> | P4/mbm | Er-In-Rh | 0.053117 | null | null | 0.000002 | 4,446.528489 | 107.278816 |
[
[
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[
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[
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[
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3.155102687348958,
... | [
[
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[
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[
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0,
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] | [
68,
68,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002308516> | Cmmm | Er-In-Rh | 0.077298 | null | null | -0.000001 | 4,446.528489 | 111.057213 |
[
[
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[
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[
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[
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[
-2.06905... | [
[
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[
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[
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0,
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]
] | [
68,
68,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002235912> | C2/m | Er-In-Rh | 0.018138 | null | null | -0.000095 | 3,811.558088 | 86.646584 |
[
[
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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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] | [
68,
68,
68,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002235229> | P-62m | Er-In-Rh | 0 | null | null | -0.000001 | 3,698.430956 | 76.014923 |
[
[
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[
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[
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[
-2.1035146536656995,
-2.49193260662... | [
[
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0,
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[
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[
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0,
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] | [
68,
68,
68,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm003332095> | C2/m | Er-In-Rh | 0.07325 | null | null | -0 | 3,698.430956 | 83.103035 |
[
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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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3.37589016,
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[
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] | [
68,
68,
68,
49,
45,
45
] | [
1,
1,
1
] | alex<agm003423565> | P4/mmm | Er-In-Rh | 0.025342 | null | null | 0.000144 | 4,172.674689 | 105.431633 |
[
[
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[
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[
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[
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[
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[
2.32804005,
2.32804005,
8.374945... | [
[
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0,
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[
-2.851026795519344e-16,
4.6560801,
2.851026795519344e-16
],
[
0,
0,
12.13446532
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] | [
68,
68,
49,
49,
49,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | alex<agm003534584> | P4/mmm | Er-In-Rh | 0.004619 | null | null | -0 | 2,726.715648 | 53.451145 |
[
[
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[
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[
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[
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[
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7.008792... | [
[
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[
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4.311642451705035,
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[
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0
]
] | [
68,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm001183599> | F-43m | Er-In-Rh | 0.052778 | null | null | 0.000001 | 5,825.458736 | 165.741089 |
[
[
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[
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0,
0
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] | [
[
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[
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2.90043499,
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[
0,
0,
4.06266117
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] | [
22,
79
] | [
1,
1,
1
] | alex<agm002190878> | P4/mmm | Au-Ti | 0.07933 | null | null | 0.023792 | 1,117.304993 | 146.951691 |
[
[
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[
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[
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[
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[
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[
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[
1.69330186,
1.69330186,
4.94... | [
[
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0,
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[
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3.38660372,
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[
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0,
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] | [
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68,
68,
68,
49,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003649721> | P4/mmm | Er-In-Rh | 0.033087 | null | null | 0.000164 | 4,944.515614 | 133.164734 |
[
[
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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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] | [
68,
68,
68,
68,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002352050> | P2/m | Er-In-Rh | 0.008629 | null | null | 0.000206 | 3,360.173424 | 63.575218 |
[
[
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[
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[
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[
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[
2.16701478999... | [
[
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[
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[
0,
0,
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] | [
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68,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002235957> | Pmma | Er-In-Rh | 0.074799 | null | null | -0.00013 | 3,098.680831 | 64.194405 |
[
[
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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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] | [
68,
68,
68,
68,
68,
68,
68,
68,
49,
49,
45
] | [
1,
1,
1
] | alex<agm003533393> | C2/m | Er-In-Rh | 0.080392 | null | null | 0.000698 | 3,250.625713 | 68.802605 |
[
[
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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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3.42145046,
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[
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0,
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] | [
68,
68,
68,
68,
68,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003649718> | P4/mmm | Er-In-Rh | 0.041322 | null | null | 0.000021 | 4,487.392266 | 114.943367 |
[
[
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[
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[
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[
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[
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[
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[
1.65006146,
1.65006146,
4.875... | [
[
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0,
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[
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3.30012292,
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[
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] | [
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49,
49,
49,
49,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003649720> | P4/mmm | Er-In-Rh | 0.034924 | null | null | 0.000176 | 4,866.767918 | 137.769318 |
[
[
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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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3.44246951,
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[
0,
0,
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]
] | [
68,
68,
49,
45
] | [
1,
1,
1
] | alex<agm001152434> | P4/mmm | Er-In-Rh | 0 | null | null | -0.00027 | 3,784.369338 | 85.615669 |
[
[
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[
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[
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[
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[
1.8236585000000003,
-4.78... | [
[
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0,
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[
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[
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] | [
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55,
55,
55,
55,
55,
35,
35,
8,
8
] | [
1,
1,
1
] | mp-1205638 | P6_3/mmc | Br-Cs-O | 0.086045 | 1.5868 | null | -0.000002 | 5,967.483911 | 13.792657 |
[
[
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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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-2.400349038591433,
1.28... | [
[
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[
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0,
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[
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] | [
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55,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-29577 | I4_1/amd | Br-Cs-O | 0.029611 | 3.0454 | null | 0.000002 | 4,988.200633 | 16.910383 |
[
[
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[
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[
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[
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-4.419108... | [
[
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[
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0,
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[
0,
0,
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]
] | [
55,
35,
8,
8,
8
] | [
1,
1,
1
] | mp-28873 | R3m | Br-Cs-O | 0 | 4.1681 | null | -0.000004 | 5,263.531961 | 19.117136 |
[
[
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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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[
0,
0,
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]
] | [
22,
22,
79,
79
] | [
1,
1,
1
] | alex<agm002244780> | Cmmm | Au-Ti | 0.061878 | null | null | 0.028856 | 1,117.304993 | 143.537292 |
[
[
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[
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[
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1.6180367975,
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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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] | [
55,
55,
35,
35,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170902> | P2_1/m | Br-Cs-O | 0.010416 | null | null | 0 | 5,263.531961 | 11.94208 |
[
[
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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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... | [
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[
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[
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0,
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] | [
55,
55,
35,
35,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170901> | Pmn2_1 | Br-Cs-O | 0.002544 | null | null | 0.000035 | 5,263.531961 | 17.41996 |
[
[
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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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0,
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] | [
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70,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1205559 | Cmcm | Br-In-Yb | 0.002205 | 3.0248 | null | null | 4,587.207006 | 17.630106 |
[
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[
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[
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[
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2.0298895,
2.... | [
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0,
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[
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] | [
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65,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | mp-1206011 | Amm2 | Ge-Ni-Tb | 0.01038 | 0 | null | -0.000001 | 2,340.608673 | 76.949539 |
[
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0,
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[
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[
2.05487... | [
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[
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] | [
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65,
65,
65,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | mp-1217655 | Pmm2 | Ge-Ni-Tb | 0.001906 | 0 | null | 0.000003 | 2,397.098718 | 88.199821 |
[
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[
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[
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[
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[
3.1... | [
[
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0,
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[
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[
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] | [
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65,
65,
65,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | mp-21424 | Pnma | Ge-Ni-Tb | 0 | 0 | null | -0.000031 | 2,476.151658 | 110.251343 |
[
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... | [
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[
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] | [
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65,
28,
28,
32,
32
] | [
1,
1,
1
] | alex<agm002227115> | I4_1md | Ge-Ni-Tb | 0.070727 | null | null | 0.0002 | 2,476.151658 | 94.628899 |
[
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[
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[
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[
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] | [
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28,
32
] | [
1,
1,
1
] | alex<agm001258524> | P-6m2 | Ge-Ni-Tb | 0.070049 | null | null | 0 | 2,476.151658 | 107.470985 |
[
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[
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[
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[
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... | [
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65,
28,
28,
32,
32
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1,
1,
1
] | alex<agm002295667> | P6_3/mmc | Ge-Ni-Tb | 0.07293 | null | null | 0 | 2,476.151658 | 106.839188 |
[
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79,
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79
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1,
1,
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[
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32
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1,
1,
1
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[
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1,
1
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28,
28,
28,
28,
32,
32
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1,
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[
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1,
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28,
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32,
32
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1,
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[
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28,
28,
32,
32
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1,
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[
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65,
28,
28,
28,
32
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1,
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[
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28,
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28,
28,
32,
32
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1,
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[
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1,
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[
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28,
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32,
32,
32
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1,
1,
1
] | alex<agm002226648> | P-62m | Ge-Ni-Tb | 0.091749 | null | null | 0 | 2,170.918183 | 116.8442 |
[
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28,
28,
32,
32,
32,
32,
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32
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1,
1,
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] | alex<agm002348852> | Cmmm | Ge-Ni-Tb | 0.077338 | null | null | -0 | 2,376.288891 | 89.303345 |
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[
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1,
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] | alex<agm002227696> | P6_3/mmc | Ge-Ni-Tb | 0.039941 | null | null | -0.000031 | 2,150.430895 | 118.931953 |
[
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1,
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] | alex<agm003424753> | C2/m | Ge-Ni-Tb | 0.076714 | null | null | -0.000001 | 2,150.430895 | 129.820343 |
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28,
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1,
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] | alex<agm002295628> | C2/m | Ge-Ni-Tb | 0.052538 | null | null | 0.002575 | 2,585.946625 | 86.548882 |
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] | alex<agm002227316> | P-62m | Nd-Ni-Sb | 0.04066 | null | null | 0.000037 | 3,082.140911 | 66.513908 |
[
[
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[
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[
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0,
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],
[
0,
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],
[
1.72655948,
1.72655948,
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],
[
1.72655948,
1.72655948,
4.405... | [
[
3.45311896,
0,
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],
[
-2.1144255407195186e-16,
3.45311896,
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],
[
0,
0,
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]
] | [
22,
22,
22,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002190723> | P4/mmm | Au-Ti | 0.030151 | null | null | 0.0048 | 1,076.354144 | 148.034012 |
[
[
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[
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[
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[
2.1829083890898304,
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[
... | [
[
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0,
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[
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0,
0,
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] | [
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65,
65,
65,
28,
28,
28,
28,
32,
32
] | [
1,
1,
1
] | alex<agm003402758> | C2/m | Ge-Ni-Tb | 0.086463 | null | null | 0.000072 | 2,558.55668 | 99.537354 |
[
[
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[
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[
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[
2.1701204971405186e-8,
0.9171806069103298,
8.631121500921756
... | [
[
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[
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[
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65,
65,
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65,
65,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003329976> | Cmcm | Ge-Ni-Tb | 0.038402 | null | null | 0 | 2,546.703154 | 96.109619 |
[
[
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[
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[
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[
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3.145030459390... | [
[
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[
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[
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]
] | [
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65,
65,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003337625> | C2/m | Ge-Ni-Tb | 0.045713 | null | null | 0 | 2,493.605715 | 91.334244 |
[
[
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[
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[
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[
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1.6346228771324074,
-2.2786080627547... | [
[
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[
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] | [
65,
65,
65,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm002226535> | Immm | Ge-Ni-Tb | 0.051302 | null | null | -0.000002 | 2,377.215063 | 106.943939 |
[
[
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[
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[
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[
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-3.124933896023247,
-2.694532799182426... | [
[
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0,
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[
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],
[
0.7828591390216504,
-6.035619942402256,
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]
] | [
65,
65,
65,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm002167785> | Immm | Ge-Ni-Tb | 0.063249 | null | null | -0.000216 | 2,377.215063 | 107.318108 |
[
[
0,
0,
0
],
[
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[
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],
[
2.6976626147044093e-17,
-0.4405617385490452,
3.4238528399999995
],
[
1.6807436408357554e-16,
-2.744... | [
[
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0,
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],
[
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5.930287076518995,
3.4238528400000012
],
[
3.631253543141951e-16,
-5.930287076518995,
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] | [
65,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003661239> | P-6m2 | Ge-Ni-Tb | 0.031282 | null | null | -0.00131 | 1,962.179909 | 140.837906 |
[
[
1.9603992649999997,
2.062795925,
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[
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2.062795925,
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[
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0,
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[
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0,
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],
[
-1.263098213422727e-16,
2.062795925,
5.87996735550610... | [
[
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0,
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[
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4.12559185,
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],
[
0,
0,
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]
] | [
65,
65,
65,
65,
28,
28,
28,
32
] | [
1,
1,
1
] | alex<agm003552899> | Pmm2 | Ge-Ni-Tb | 0.044343 | null | null | 0.000161 | 2,682.895397 | 89.809799 |
[
[
0,
0,
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[
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[
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[
2.6844432287546396,
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1.2934732456592235
],
[
1.0884498650039764,
-0.9319760622788689... | [
[
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],
[
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0,
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[
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]
] | [
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15,
15,
44,
44
] | [
1,
1,
1
] | mp-12058 | I4/mmm | Er-P-Ru | 0 | 0 | null | 0.000138 | 5,683.493748 | 161.518631 |
[
[
1.89054155,
0,
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[
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3.73794173,
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[
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[
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1.688411309185546,
5.787472150814454
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[
1.890541549... | [
[
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0,
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[
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7.47588346,
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[
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0,
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] | [
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68,
15,
15,
15,
15,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003456371> | P4_2/mnm | Er-P-Ru | 0.070615 | null | null | 0.001701 | 6,422.670599 | 199.747696 |
[
[
3.047182755,
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[
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[
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[
1.0157275849999998,
3.212654632203659,
5.1531295020442265
],
[
1.015727... | [
[
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0,
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],
[
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6.62108522,
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],
[
0,
0,
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]
] | [
68,
68,
68,
68,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002233509> | Pnma | Er-P-Ru | 0.009041 | null | null | -0.000204 | 4,961.628407 | 153.753433 |
[
[
0,
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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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[
-5.09778483160993,
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],
[
... | [
[
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0,
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],
[
-1.9087322635752983,
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],
[
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0,
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]
] | [
22,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002190886> | I4/mmm | Au-Ti | 0.058008 | null | null | 0.001467 | 1,017.689214 | 120.593552 |
[
[
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[
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[
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],
[
-1.7668839611857716e-16,
2.8855404879446795,
0.684393194... | [
[
3.8788907,
0,
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],
[
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6.71394482,
4.1111055167324763e-16
],
[
0,
0,
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]
] | [
68,
68,
68,
68,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002306774> | Pmc2_1 | Er-P-Ru | 0.070653 | null | null | -0.00014 | 4,961.628407 | 132.666855 |
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