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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60,
30,
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82
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1,
1
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[
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60,
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30,
82
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1,
1
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[
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[
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82,
82
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1,
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[
[
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[
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60,
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49,
49
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1,
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[
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30,
82
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1,
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[
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30,
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82,
82
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] | alex<agm002326147> | Pnma | Nd-Pb-Zn | 0.076065 | null | null | -0 | 2,265.527251 | 51.411613 |
[
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82,
82
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1,
1
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[
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[
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30,
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82
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[
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[
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6.453340900491672... | [
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[
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60,
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60,
60,
60,
30,
82,
82
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1,
1,
1
] | alex<agm003501528> | P-62m | Nd-Pb-Zn | 0.055178 | null | null | 0.011769 | 2,641.196244 | 58.641159 |
[
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60,
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60,
60,
30,
30,
82
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1,
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] | alex<agm003531491> | C2/m | Nd-Pb-Zn | 0.054763 | null | null | 0.000191 | 2,814.239447 | 53.35009 |
[
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14
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1,
1
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[
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21,
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14,
14,
14
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[
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[
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49
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1,
1,
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[
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14
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1,
1
] | mp-8320 | I4/mmm | Sc-Si-Sm | 0.010604 | 0 | null | 0.012764 | 3,117.720241 | 72.142036 |
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[
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62,
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[
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21,
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[
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1.45... | [
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1,
1
] | mp-11902 | P2_1/m | Ba-Ge-Se | 0 | 1.4121 | null | -0.000012 | 2,065.670287 | 24.4534 |
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1,
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] | mp-1205610 | Cmcm | Cs-P-Pd | 0 | 1.0475 | null | 0.000018 | 6,361.803393 | 17.08683 |
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] | alex<agm001270049> | P-6m2 | In-Li-Nd | 0.037992 | null | null | 0.003451 | 2,653.893782 | 37.86887 |
[
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1,
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1,
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] | alex<agm003426933> | C2/m | Cs-P-Pd | 0.059013 | null | null | 0 | 7,133.539233 | 74.816711 |
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[
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1,
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] | mp-1189208 | P-1 | Cu-O-P | 0.055793 | 0 | null | 0.001778 | 1,554.259046 | 74.200912 |
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1,
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] | mp-1225821 | C2 | Cu-O-P | 0.006735 | 0 | null | 0.015968 | 1,868.778271 | 72.970688 |
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1,
1,
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] | mp-8090 | C2/m | Cu-O-P | 0.003877 | 0 | null | 0.015627 | 1,868.778271 | 67.712173 |
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1,
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] | mp-27589 | P-1 | Cu-O-P | 0.004143 | 0 | null | null | 1,616.769338 | 61.646851 |
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0.5829006382567... | [
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1,
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] | mp-25886 | Fdd2 | Cu-O-P | 0.078009 | 0.0079 | 59.975157 | -0 | 1,799.701828 | 65.344429 |
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[
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] | mp-540284 | I-4 | Cu-O-P | 0.03823 | 0.1258 | 32.078919 | null | 1,799.701828 | 65.115448 |
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] | alex<agm002229297> | Cc | Cu-O-P | 0.019506 | null | null | -0.00002 | 1,799.701828 | 33.217918 |
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[
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2.133954852621... | [
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] | [
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1,
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] | alex<agm003438681> | P4/mmm | In-Li-Nd | 0.057508 | null | null | 0.000002 | 2,734.000595 | 43.488167 |
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1,
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] | mp-569384 | I4_1/amd | Mg-Pr-Si | 0 | 0 | null | 0.000001 | 2,281.727738 | 65.248001 |
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... | [
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] | alex<agm002221689> | Pnma | Mg-Pr-Si | 0.070951 | null | null | 0.00036 | 2,467.957996 | 53.442944 |
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[
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[
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] | [
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] | alex<agm002285443> | Immm | Mg-Pr-Si | 0.088925 | null | null | 0.000002 | 2,327.104488 | 55.848274 |
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[... | [
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[
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] | [
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45
] | [
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1,
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] | alex<agm002180875> | P-62m | Er-Rh-Te | 0.082111 | null | null | 0.000871 | 3,807.663663 | 69.698715 |
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... | [
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47
] | [
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1,
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] | mp-1206055 | Cmcm | Ag-Nd-Si | 0.001102 | 0 | null | null | 2,122.531896 | 78.663269 |
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] | [
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] | alex<agm003628111> | Pnma | Ag-Nd-Si | 0.022489 | null | null | 0.000099 | 2,122.531896 | 79.783119 |
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] | alex<agm003646735> | P4/mmm | In-Li-Nd | 0.027059 | null | null | -0 | 2,680.971482 | 46.227844 |
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[
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] | [
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1,
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] | mp-1220352 | Imm2 | Ag-Nd-Si | 0.014573 | 0 | null | 0.000007 | 2,350.295323 | 81.478752 |
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[
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] | [
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] | alex<agm002240801> | Fmmm | Ag-Nd-Si | 0 | null | null | 0.000014 | 2,350.295323 | 83.221535 |
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[
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1.286059034... | [
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1,
1
] | mp-37949 | P6_3/mmc | Ag-Nd-Si | 0.012948 | 0 | null | null | 2,235.049217 | 83.532379 |
[
[
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0.419336362257984,
1.596577708032114
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[
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[
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],
[
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2.2552357108222085,
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],
[
... | [
[
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0,
2.338363823718502e-16
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[
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4.148169317861736,
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[
0,
0,
8.44160447
]
] | [
60,
60,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm001012549> | Cmcm | Ag-Nd-Si | 0.0175 | null | null | 0 | 2,235.049217 | 54.610394 |
[
[
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4.226443806959331
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[
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[
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[
2.17348077,
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[
... | [
[
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0,
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[
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[
3.833276167520978e-16,
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] | [
60,
60,
60,
14,
14,
14,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002356893> | P-62m | Ag-Nd-Si | 0 | null | null | 0.000062 | 2,235.049217 | 78.508774 |
[
[
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[
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[
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0,
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[
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0,
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[
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0,
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[
3.... | [
[
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0,
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[
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4.18337943,
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],
[
0,
0,
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]
] | [
60,
60,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm003609080> | Pmma | Ag-Nd-Si | 0.0703 | null | null | -0 | 2,235.049217 | 76.254982 |
[
[
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2.238010415
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[
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],
[
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2.238010415
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] | [
[
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0,
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[
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[
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2.2380104149999993
]
] | [
60,
14,
47
] | [
1,
1,
1
] | alex<agm001261179> | P-6m2 | Ag-Nd-Si | 0.056511 | null | null | 0.000022 | 2,235.049217 | 83.36985 |
[
[
0,
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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[
0,
0,
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]
] | [
60,
60,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm002241367> | P6_3mc | Ag-Nd-Si | 0.00977 | null | null | -0.000006 | 2,235.049217 | 79.007729 |
[
[
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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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] | [
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60,
60,
60,
14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm003395715> | C2/m | Ag-Nd-Si | 0.014794 | null | null | 0.001077 | 2,434.100351 | 78.100739 |
[
[
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0
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[
0,
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[
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[
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2.401162705,
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[
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0,
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[
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[
2.4011... | [
[
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0,
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[
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4.80232541,
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[
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0,
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] | [
3,
60,
60,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003534472> | P4/mmm | In-Li-Nd | 0.023587 | null | null | 0.000071 | 2,273.979484 | 39.748108 |
[
[
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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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60,
60,
14,
14,
14,
14,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002316533> | Immm | Ag-Nd-Si | 0.037196 | null | null | 0.000234 | 2,107.289854 | 75.041756 |
[
[
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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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60,
60,
60,
60,
60,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm003713914> | C2/m | Ag-Nd-Si | 0.083064 | null | null | 0.000049 | 2,673.82778 | 65.55732 |
[
[
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[
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[
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[
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[
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3.04554391... | [
[
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0,
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[
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[
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0,
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] | [
60,
60,
60,
14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm003338095> | C2/m | Ag-Nd-Si | 0.006607 | null | null | 0.000531 | 2,307.851479 | 80.777451 |
[
[
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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
]
] | [
60,
60,
14,
47
] | [
1,
1,
1
] | alex<agm002241368> | Fm-3m | Ag-Nd-Si | 0.077504 | null | null | 0.001867 | 2,528.996317 | 70.644051 |
[
[
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[
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[
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[
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[
1.106187... | [
[
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0,
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[
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[
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0,
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] | [
60,
60,
60,
60,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm003628961> | P2_1/m | Ag-Nd-Si | 0.047169 | null | null | 0.001018 | 2,528.996317 | 65.616928 |
[
[
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[
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[
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[
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[
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[
-1.9576817350000002,
1.1302680766898634,... | [
[
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[
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[
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0,
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] | [
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39,
39,
39,
27,
27,
27,
27,
35,
35
] | [
1,
1,
1
] | alex<agm002333233> | P6_3/mmc | Br-Co-Y | 0 | null | null | 0.00174 | 3,546.194849 | 90.716507 |
[
[
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0,
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[
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[
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[
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[
-1.9569819100000003,
-1.1298640325377285,
-3.7831290... | [
[
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],
[
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[
0,
0,
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]
] | [
39,
39,
27,
27,
35,
35
] | [
1,
1,
1
] | alex<agm002263645> | P-3m1 | Br-Co-Y | 0 | null | null | 0.003229 | 4,134.538714 | 37.317623 |
[
[
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[
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[
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[
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-6.50246482616748,
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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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]
] | [
39,
39,
39,
39,
27,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003655669> | C2/m | Br-Co-Y | 0.010501 | null | null | -0.000034 | 4,717.527184 | 14.352579 |
[
[
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0,
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[
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[
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[
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[
0.12... | [
[
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0,
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],
[
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[
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0,
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] | [
3,
60,
60,
60,
60,
60,
60,
60,
60,
49,
49
] | [
1,
1,
1
] | alex<agm003532004> | C2/m | In-Li-Nd | 0.077396 | null | null | -0.000001 | 2,923.831564 | 52.752762 |
[
[
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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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]
] | [
38,
38,
4,
4,
4,
4,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-11919 | I4/mcm | Be-N-Sr | 0 | 1.6079 | null | -0 | 2,610.878303 | 103.705238 |
[
[
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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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] | [
38,
38,
38,
38,
4,
4,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003404753> | C2/m | Be-N-Sr | 0.034045 | null | null | -0 | 2,712.523729 | 57.847157 |
[
[
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[
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[
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[
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[
0,
0,
... | [
[
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[
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[
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0,
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]
] | [
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37,
37,
37,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-1205511 | Cmcm | Ni-P-Rb | 0 | 0.6448 | null | null | 4,902.953272 | 25.172583 |
[
[
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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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[
0,
0,... | [
[
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0,
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[
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[
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0,
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] | [
37,
28,
28,
28,
28,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002178060> | P4/mmm | Ni-P-Rb | 0.034317 | null | null | 0.00009 | 3,240.529225 | 122.428085 |
[
[
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[
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[
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[
-5.066517723684885,
-3.1274675465819097,
-3.395158741197758... | [
[
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[
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0,
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[
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] | [
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37,
37,
37,
28,
15,
15
] | [
1,
1,
1
] | alex<agm002232439> | R-3m | Ni-P-Rb | 0.08958 | null | null | 0.007512 | 5,308.400678 | 14.107601 |
[
[
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[
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[
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[
1... | [
[
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0,
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[
-2.421454180221941e-16,
3.95453478,
2.421454180221941e-16
],
[
0,
0,
10.82793756
]
] | [
37,
37,
28,
28,
15,
15
] | [
1,
1,
1
] | alex<agm003271322> | P4/nmm | Ni-P-Rb | 0.02353 | null | null | -0.000906 | 4,332.733325 | 48.63047 |
[
[
1.1234337677920538,
4.282558095985614,
0.29929836140294397
],
[
2.086886809194889,
1.8811591768440628,
3.4297427820860342
],
[
2.1637982283997004,
5.477004217834414,
3.72154416910728
],
[
1.046522348587243,
0.6867130549952636,
0.007496974381698173
],
... | [
[
3.803023349467955,
0,
-1.1644991174554733
],
[
-0.592702772481012,
6.163717272829677,
-1.8745323690555484
],
[
0,
0,
6.76807263
]
] | [
37,
37,
28,
28,
15,
15
] | [
1,
1,
1
] | alex<agm003271312> | C2/m | Ni-P-Rb | 0.021522 | null | null | 0.000006 | 4,332.733325 | 30.474554 |
[
[
0.7751722083431175,
0.8637439328524491,
8.30320843390444
],
[
2.539158064055273,
3.140979949070395,
2.171250449549395
],
[
3.0868351681700674,
0.8181321702465277,
5.213308190835554
],
[
0.22749510422832322,
3.1865917116763165,
5.261150692618279
],
[
... | [
[
4.074211486509956,
0,
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],
[
-0.7598812141115657,
4.004723881922844,
-0.03817581985956337
],
[
0,
0,
10.6332592
]
] | [
37,
37,
28,
28,
15,
15
] | [
1,
1,
1
] | alex<agm003271315> | P-1 | Ni-P-Rb | 0.005046 | null | null | -0.000135 | 4,332.733325 | 55.208912 |
[
[
0,
0,
0
],
[
-0.8013279850536454,
-0.4779396846063378,
-5.331324312396799
],
[
-4.787957931383873,
-2.8557034651433346,
-5.28627378471961
],
[
-2.4705664913190764,
-1.473531177849701,
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],
[
-3.118719425118442,
-1.86011197189... | [
[
-1.800493006326854,
-3.3336431497496726,
-0.8435410135582043
],
[
-3.7887929101106637,
0,
-0.8435410135582043
],
[
0,
0,
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]
] | [
37,
28,
28,
28,
28,
15,
15
] | [
1,
1,
1
] | alex<agm002305101> | R-3m | Ni-P-Rb | 0.053602 | null | null | -0.000022 | 3,089.832013 | 112.255127 |
[
[
0,
0,
0
],
[
2.7584519183756266,
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2.524346300409135
],
[
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-0.9417860712799426,
3.59708034
],
[
2.6356473455343594,
-1.2399577263908579,
2.0916843821728985
],
[
1.1437816822281008,
1.239957726390858,
4... | [
[
0.30447940978487414,
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],
[
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0,
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[
-0.30447940978487414,
3.767144285119771,
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]
] | [
37,
28,
28,
15,
15
] | [
1,
1,
1
] | alex<agm002305096> | I4/mmm | Ni-P-Rb | 0.040473 | null | null | 0.000026 | 3,794.604655 | 63.172882 |
[
[
0,
0,
0
],
[
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-3.052625055712165,
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[
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-2.563290440399494
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[
-1.0900287235053443,
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[
-1.863816395911387,
-2.415002... | [
[
1.0027069820460712,
-3.827385953852286,
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],
[
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0,
0.7662806996005062
],
[
0,
0,
-6.65914228
]
] | [
37,
28,
28,
15,
15
] | [
1,
1,
1
] | alex<agm002349669> | C2/m | Ni-P-Rb | 0 | null | null | -0.000014 | 3,794.604655 | 69.657425 |
[
[
2.4919976931705694,
7.1422139041448425,
0.1037133349862032
],
[
2.2020039674333325,
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5.508922495229576
],
[
6.256253025532149,
2.314584265361548,
3.778901297651443
],
[
-1.5622513649282463,
5.883835218239174,
1.8337345325643366
],
... | [
[
7.23828186418501,
0,
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],
[
-2.544280203581108,
8.198419483600722,
-2.6949360171989034
],
[
0,
0,
9.13960609
]
] | [
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68,
68,
68,
68,
68,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1189721 | P-1 | Br-Co-Er | 0 | 0.0176 | null | null | 4,718.444646 | 7.201589 |
[
[
-3.9614218228521385,
-2.3822561955730857,
-7.740034169427811
],
[
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-0.8849316923096961,
-1.9750790994152225
],
[
0,
0,
0
],
[
-2.7164814226253875,
-1.633593943941391,
-4.857556634421517
]
] | [
[
-1.7340969485571465,
-3.267187887882782,
-0.9237016794215166
],
[
-3.6988658966936283,
0,
-0.9237016794215166
],
[
0,
0,
-7.86770991
]
] | [
68,
68,
27,
35
] | [
1,
1,
1
] | alex<agm001930365> | R-3m | Br-Co-Er | 0.059501 | null | null | -0 | 3,691.65279 | 66.80027 |
[
[
0,
0,
-9.848858260631099
],
[
0,
0,
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],
[
0,
0,
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],
[
0,
0,
-14.501343124368901
],
[
-1.9474884450000005,
-1.1243829779644363,
-8.159452814301789
],
[
-1.947488445,
1.1243829779644359,
... | [
[
-1.9474884450000005,
-3.3731489338933076,
-4.769970981091412e-16
],
[
-1.9474884449999996,
3.3731489338933076,
2.384985490545706e-16
],
[
0,
0,
-16.23346759
]
] | [
68,
68,
68,
68,
27,
27,
27,
27,
35,
35
] | [
1,
1,
1
] | alex<agm002333222> | P6_3/mmc | Br-Co-Er | 0.002772 | null | null | -0.000157 | 3,581.860301 | 80.683533 |
[
[
1.3745379362613661,
-0.6073337511773016,
-2.883964938472282
],
[
0.06956370721225624,
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0.33551580155376204
],
[
-1.0130435946063239,
-7.520706498617927,
-4.886055489292457
],
[
0.2919306344427867,
-6.455882425643191,
-8.10553622931850... | [
[
3.782368143843126,
0,
-0.7842120964658328
],
[
0.36149434165504285,
-8.128040249795228,
1.7435393922352609
],
[
-3.782368143843126,
0,
-8.729347723534167
]
] | [
68,
68,
68,
68,
27,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003655783> | C2/m | Br-Co-Er | 0.010443 | null | null | -0 | 4,425.602701 | 16.659267 |
[
[
-7.069508450576732,
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-5.247107085651629
],
[
-4.086617414584195,
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4.319015152856262
],
[
2.867530441852742,
-6.651198496975483,
-5.036082975621816
],
[
-3.830128667705944,
-2.5155571682292335,
-0.47859351065162975
... | [
[
4.2110369712951226,
-8.002529856120086,
3.0301106230844703
],
[
-9.0428599719175,
0,
3.0301106230844703
],
[
0,
0,
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]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1205332 | R-3c | Br-Rh-Te | 0 | 1.1601 | null | null | 5,620.464214 | 10.099403 |
[
[
3.2699942688941994,
1.3262524625,
4.731227457074369
],
[
0.5471117175515477,
3.9787573875,
2.787392936491995
],
[
1.232088371305508,
1.3262524625,
3.1710800778226282
],
[
2.585017615140239,
3.9787573875,
4.347540315743736
],
[
2.8993717142322315,... | [
[
3.817105986445747,
0,
-0.3389758064336355
],
[
-3.24838166612384e-16,
5.30500985,
3.24838166612384e-16
],
[
0,
0,
7.8575962
]
] | [
52,
52,
45,
45,
35,
35
] | [
1,
1,
1
] | alex<agm003284235> | P2_1/m | Br-Rh-Te | 0.015086 | null | null | -0 | 6,442.527049 | 17.383257 |
[
[
0,
0,
3.8461711885200116
],
[
0,
0,
7.0595294852824075
],
[
0,
0,
10.302835604717592
],
[
0,
0,
13.516193901479989
],
[
0,
0,
0
],
[
1.766686745,
1.766686745,
2.2455285004214796
],
[
1.766686745,
1.766686745,
... | [
[
3.53337349,
0,
2.1635672673603062e-16
],
[
-2.1635672673603062e-16,
3.53337349,
2.1635672673603062e-16
],
[
0,
0,
17.36236509
]
] | [
3,
3,
3,
3,
60,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003646734> | P4/mmm | In-Li-Nd | 0.03766 | null | null | 0.000049 | 2,294.529122 | 36.415565 |
[
[
0,
0,
1.6369086280187457
],
[
2.691726755,
1.6369086280187457,
2.6505247332449423e-16
],
[
2.6917267549999995,
6.2458630919812546,
5.472695399098738e-16
],
[
0,
0,
6.2458630919812546
],
[
-1.2519537103330838e-16,
2.0445955702570613,
1.251... | [
[
5.38345351,
0,
3.296414554690042e-16
],
[
-4.826805577653638e-16,
7.88277172,
4.826805577653638e-16
],
[
0,
0,
7.88277172
]
] | [
52,
52,
52,
52,
45,
45,
45,
45,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201680> | P4_2/mmc | Br-Rh-Te | 0.041379 | null | null | -0 | 6,442.527049 | 26.366585 |
[
[
1.925494715,
0,
3.6783805244404606
],
[
-1.6116980885991381e-16,
2.632102725,
4.72456026555954
],
[
0,
0,
5.415950704525609
],
[
1.9254947149999997,
2.632102725,
2.9869900854743925
],
[
-1.6116980885991381e-16,
2.632102725,
1.250297508525... | [
[
3.85098943,
0,
2.358050939499895e-16
],
[
-3.2233961771982763e-16,
5.26420545,
3.2233961771982763e-16
],
[
0,
0,
8.40294079
]
] | [
52,
52,
45,
45,
35,
35
] | [
1,
1,
1
] | alex<agm003602146> | Pmmn | Br-Rh-Te | 0.012138 | null | null | 0 | 6,442.527049 | 25.674263 |
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