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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27,
27
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1
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[
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27
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[
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27,
27
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1,
1
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[
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[
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27,
27
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1,
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[
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28,
28,
51,
51
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1,
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[
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31
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[
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27
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[
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3.34798113... | [
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27,
27,
27
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1,
1
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[
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] | [
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27,
27
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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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27,
27
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1,
1
] | alex<agm003187710> | Cmcm | Co-La | 0.032721 | null | null | -0.000156 | 2,980.845951 | 75.213188 |
[
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[
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] | [
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27,
27
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1,
1
] | alex<agm003186042> | R-3m | Co-La | 0 | null | null | -0.00003 | 2,980.845951 | 79.484924 |
[
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[
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57,
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27,
27,
27,
27,
27,
27
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1,
1
] | alex<agm004446898> | P6_3/mmc | Co-La | 0.087839 | null | null | 0.000029 | 2,980.845951 | 58.427948 |
[
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[
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[
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[
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] | [
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27,
27,
27
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1,
1
] | alex<agm003190567> | R-3m | Co-La | 0 | null | null | 0.048542 | 2,875.993976 | 125.312202 |
[
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[
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[
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27,
27,
27,
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27,
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27,
27,
27
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1,
1
] | alex<agm002144038> | R-3m | Co-La | 0.068483 | null | null | 0.02541 | 2,875.993976 | 128.100021 |
[
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[
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[
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[
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[
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] | [
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
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1,
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] | alex<agm003218217> | Pnma | Co-La | 0.088102 | null | null | 0.057991 | 2,875.993976 | 108.499336 |
[
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[
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[
4.0537... | [
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[
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58,
58,
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31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002276650> | Cmcm | Ce-Ga | 0.023631 | null | null | 0.019732 | 2,701.27717 | 72.262398 |
[
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[
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] | [
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57,
27,
27,
27,
27,
27,
27
] | [
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1,
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] | alex<agm002264744> | Pmmn | Co-La | 0.016406 | null | null | 0.053321 | 2,875.993976 | 114.542122 |
[
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[
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... | [
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[
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57,
27,
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27,
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27,
27,
27
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1,
1,
1
] | alex<agm002205536> | P6_3/mmc | Co-La | 0.055814 | null | null | 0.033527 | 2,916.387372 | 113.064095 |
[
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[
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[
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[
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] | [
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27,
27
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1,
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] | alex<agm003285353> | P6/mmm | Co-La | 0.015359 | null | null | 0.023644 | 2,916.387372 | 91.06604 |
[
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[
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[
3.180220933296315,
1.3143455656585126... | [
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57,
27,
27,
27,
27
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1,
1,
1
] | alex<agm003203640> | I4_1/amd | Co-La | 0.029068 | null | null | 0.029306 | 2,916.387372 | 84.456993 |
[
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[
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[
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57,
57,
57,
27,
27
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1,
1,
1
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[
[
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57,
57,
57,
27,
27
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1,
1
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[
[
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[
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[
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57,
27
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1,
1,
1
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[
[
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57,
27
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1,
1
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[
[
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[
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[
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57,
27
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1,
1,
1
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[
[
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31,
31
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1,
1
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[
[
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[
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57,
57,
57,
27,
27
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1,
1,
1
] | alex<agm003199037> | C2/m | Co-La | 0.089885 | null | null | -0.00003 | 3,029.99647 | 51.022419 |
[
[
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[
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57,
57,
57,
57,
57,
57,
57,
27,
27,
27,
27
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1,
1,
1
] | alex<agm003209835> | Pa-3 | Co-La | 0.032041 | null | null | 0.00012 | 3,029.99647 | 53.201283 |
[
[
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[
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57,
57,
57,
27,
27
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1,
1,
1
] | alex<agm003201263> | Cmcm | Co-La | 0.025117 | null | null | 0.00006 | 3,029.99647 | 51.194088 |
[
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27
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[
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27,
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1,
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[
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57,
57,
57,
27,
27
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1,
1,
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[
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27
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1,
1,
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] | alex<agm003267315> | P-62m | Co-La | 0.068825 | null | null | 0.000084 | 3,029.99647 | 56.234932 |
[
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[
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27,
27
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1,
1
] | alex<agm002265107> | C2/m | Co-La | 0.027831 | null | null | 0.000004 | 3,029.99647 | 41.145779 |
[
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57,
57,
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27,
27,
27
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1,
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] | alex<agm005218116> | R-3c | Co-La | 0.033563 | null | null | 0.000001 | 3,011.806822 | 55.600304 |
[
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[
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] | [
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27
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] | alex<agm005417376> | P-3m1 | Co-La | 0.08934 | null | null | 0.000203 | 3,011.806822 | 76.96582 |
[
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27
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45,
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45
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45
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[
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45
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[
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45
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[
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[
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29
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1,
1,
1
] | alex<agm002207691> | P4/nmm | Cu-In-Nd | 0.067574 | null | null | 0.000188 | 2,189.872048 | 60.473228 |
[
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[
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49,
49,
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29
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1,
1,
1
] | alex<agm002266716> | C2/m | Cu-In-Nd | 0.058956 | null | null | -0.000026 | 2,189.872048 | 70.614151 |
[
[
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31
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1,
1
] | mp-19920 | Pm-3m | Ce-Ga | 0.028437 | 0 | null | 0.027746 | 2,929.274534 | 81.401878 |
[
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29,
29
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1,
1,
1
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[
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29,
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29,
29,
29,
29
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1,
1
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[
[
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[
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1.77596... | [
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49,
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29,
29,
29
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1,
1,
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[
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[
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[
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49,
49,
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49,
29,
29
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1,
1,
1
] | alex<agm002207703> | R-3m | Cu-In-Nd | 0.093837 | null | null | -0.00001 | 2,302.485728 | 63.384087 |
[
[
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[
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49,
49,
29,
29
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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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1.3755... | [
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] | [
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29
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1,
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[
[
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[
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] | [
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1,
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[
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29,
29,
29,
29
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1,
1,
1
] | alex<agm003610421> | Pnma | Cu-In-Nd | 0.033231 | null | null | 0.000617 | 2,393.338004 | 64.107376 |
[
[
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58,
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31,
31
] | [
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1,
1
] | alex<agm003296128> | C2/m | Ce-Ga | 0.043654 | null | null | 0.00007 | 2,929.274534 | 71.097748 |
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49,
49,
49,
49,
29
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1,
1,
1
] | alex<agm003534294> | P4/mmm | Cu-In-Nd | 0.018118 | null | null | 0.000081 | 2,224.748342 | 43.184364 |
[
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29,
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29,
29,
29,
29,
29,
29
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1,
1,
1
] | alex<agm003585754> | R3m | Cu-In-Nd | 0.088097 | null | null | -0 | 2,210.06921 | 100.364296 |
[
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[
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[
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[
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] | [
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60,
49,
29
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1,
1,
1
] | alex<agm001130403> | P4/mmm | Cu-In-Nd | 0.039262 | null | null | 0.000105 | 2,611.67532 | 57.645294 |
[
[
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] | [
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60,
49,
29
] | [
1,
1,
1
] | alex<agm002208610> | Fm-3m | Cu-In-Nd | 0.082728 | null | null | 0.0005 | 2,611.67532 | 62.223965 |
[
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[
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29
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1,
1,
1
] | alex<agm003367196> | P2/m | Cu-In-Nd | 0.087508 | null | null | 0.00028 | 2,446.832375 | 52.053276 |
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] | [
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60,
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60,
60,
49,
29,
29,
29,
29
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1,
1,
1
] | alex<agm003643011> | P4/mmm | Cu-In-Nd | 0.046877 | null | null | 0.002963 | 2,611.109582 | 54.966431 |
[
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29,
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1,
1,
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] | alex<agm003346188> | Ibam | Cu-In-Nd | 0.058458 | null | null | 0.000127 | 2,210.796497 | 54.554501 |
[
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[
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] | mp-2763526 | Pnma | Er-S-Sc | 0.018727 | null | null | null | 2,649.070189 | 61.871773 |
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[
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[
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[
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[
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] | [
1,
1,
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] | mp-1225608 | C2/m | Er-S-Sc | 0.020308 | 0 | null | 0.000014 | 2,676.693548 | 63.341705 |
[
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] | [
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1,
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] | alex<agm005113945> | R3m | Er-S-Sc | 0.066494 | null | null | 0.006378 | 3,302.395584 | 61.725044 |
[
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] | [
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[
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] | [
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21,
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] | [
1,
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] | alex<agm001947383> | R-3m | Er-S-Sc | 0.008258 | null | null | -0.000005 | 2,840.41598 | 75.375908 |
[
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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<agm003616051> | P-3m1 | Er-S-Sc | 0.079961 | null | null | 0.000028 | 2,840.41598 | 74.23037 |
[
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[
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... | [
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[
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[
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] | [
1,
1,
1
] | alex<agm003447795> | Cmcm | Er-S-Sc | 0.092809 | null | null | -0.000091 | 2,693.472647 | 63.989204 |
[
[
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[
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... | [
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] | [
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21,
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] | [
1,
1,
1
] | alex<agm003560028> | Cmmm | Er-S-Sc | 0.009074 | null | null | -0.000005 | 2,794.207569 | 74.216171 |
[
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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,
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] | alex<agm003560027> | Cmmm | Er-S-Sc | 0.009357 | null | null | 0.000009 | 2,912.886498 | 75.070152 |
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