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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] | mp-1206471 | Imm2 | Lu-Rh-Te | 0.004617 | 0 | null | null | 3,970.714981 | 70.219261 |
[
[
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[
0,
0,
0
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[
3.3306690738754696e-16,
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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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52,
45
] | [
1,
1,
1
] | alex<agm002235857> | F-43m | Lu-Rh-Te | 0.059697 | null | null | 0 | 4,910.028917 | 109.700371 |
[
[
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0.9948875857233096
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[
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[
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[
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[
1... | [
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0,
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[
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[
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] | [
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71,
71,
71,
71,
71,
52,
52,
45
] | [
1,
1,
1
] | alex<agm002180880> | P-62m | Lu-Rh-Te | 0.056482 | null | null | 0.000314 | 3,784.417797 | 74.163918 |
[
[
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0,
9.292735500000001
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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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4.9660820... | [
[
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[
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[
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-1209078 | C2/c | Cl-Rb-W | 0 | 0 | null | null | 3,365.78623 | 3.809108 |
[
[
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[
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[
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[
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[
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-0.42435... | [
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[
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74,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003767123> | R-3m | Cl-Rb-W | 0.008649 | null | null | 0.004006 | 3,365.78623 | 3.906077 |
[
[
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[
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[
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[
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... | [
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[
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] | [
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37,
74,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002369706> | P-3m1 | Cl-Rb-W | 0.022088 | null | null | 0.00741 | 3,762.513974 | 9.009686 |
[
[
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[
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[
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[
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[
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0.11564986511485... | [
[
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0,
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[
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] | [
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69,
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69,
69,
69,
69,
69,
69,
69,
51,
51,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-1207961 | I4/mcm | Pt-Sb-Tm | 0.018717 | 0 | null | 0 | 4,852.570887 | 83.001144 |
[
[
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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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51,
78
] | [
1,
1,
1
] | mp-16314 | F-43m | Pt-Sb-Tm | 0 | 0 | null | 0 | 5,584.738869 | 103.157013 |
[
[
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[
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[
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[
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[
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[
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[
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[
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] | [
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47,
47,
50,
50,
50
] | [
1,
1,
1
] | mp-1208964 | P-62m | Ag-Sc-Sn | 0.005142 | 0 | null | -0 | 2,000.680798 | 75.111313 |
[
[
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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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56,
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35,
35,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003398464> | C2/c | Ba-Br-N | 0.017569 | null | null | -0.00004 | 3,128.954491 | 30.103704 |
[
[
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[
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[
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[
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[
1.1... | [
[
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[
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[
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] | [
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47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003141167> | Pnma | Ag-Sc-Sn | 0.018798 | null | null | 0 | 2,000.680798 | 69.635185 |
[
[
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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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21,
21,
21,
47,
47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003602382> | Pnma | Ag-Sc-Sn | 0.097351 | null | null | 0 | 2,000.680798 | 65.605331 |
[
[
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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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47,
50
] | [
1,
1,
1
] | alex<agm001263675> | P-6m2 | Ag-Sc-Sn | 0.050011 | null | null | 0 | 2,000.680798 | 70.746277 |
[
[
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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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] | [
21,
21,
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm003141139> | C2/m | Ag-Sc-Sn | 0.07881 | null | null | -0.000001 | 2,000.680798 | 68.659279 |
[
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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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21,
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm002238676> | P6_3/mmc | Ag-Sc-Sn | 0.043365 | null | null | 0.00075 | 2,000.680798 | 69.006989 |
[
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[
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[
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[
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[
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-5... | [
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[
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[
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0,
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] | [
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21,
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm002184204> | P6_3mc | Ag-Sc-Sn | 0 | null | null | -0.000033 | 2,000.680798 | 70.011078 |
[
[
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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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] | [
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21,
21,
21,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003012886> | P4/mbm | Ag-Sc-Sn | 0.083702 | null | null | 0.000003 | 2,149.564881 | 72.655182 |
[
[
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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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21,
47,
47,
47,
47,
50,
50
] | [
1,
1,
1
] | alex<agm003635241> | Pmmn | Ag-Sc-Sn | 0.051993 | null | null | 0.000002 | 1,829.90072 | 47.971069 |
[
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[
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[
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[
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[
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[
-2.357856975,
-1.3613093592268... | [
[
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[
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[
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0,
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] | [
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66,
81,
81,
30,
30
] | [
1,
1,
1
] | mp-1018680 | P6_3/mmc | Dy-Tl-Zn | 0.026619 | 0 | null | -0 | 4,525.915798 | 61.444736 |
[
[
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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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]
] | [
21,
47,
47,
50
] | [
1,
1,
1
] | alex<agm001223310> | P4/mmm | Ag-Sc-Sn | 0.061335 | null | null | 0.000013 | 1,829.90072 | 62.769844 |
[
[
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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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]
] | [
21,
47,
47,
50
] | [
1,
1,
1
] | alex<agm002184197> | Fm-3m | Ag-Sc-Sn | 0.066125 | null | null | 0.000003 | 1,829.90072 | 84.113319 |
[
[
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[
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[
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[
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1.1258494786149358,
-2.6488009057586... | [
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[
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[
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] | [
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21,
47,
47,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003417856> | C2/c | Ag-Sc-Sn | 0.083747 | null | null | 0.000315 | 2,031.786101 | 62.691944 |
[
[
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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,
1
] | alex<agm003012855> | P4/mbm | Ag-Sc-Sn | 0.089656 | null | null | -0.000003 | 2,112.767274 | 66.10482 |
[
[
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[
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[
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0,
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0,
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[
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[
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0,
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] | [
21,
21,
47,
50
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1,
1,
1
] | alex<agm001222775> | P4/mmm | Ag-Sc-Sn | 0.072041 | null | null | 0.006886 | 2,355.697278 | 70.947189 |
[
[
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[
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[
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[
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[
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3.020288687748324,
... | [
[
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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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62,
48,
28,
28
] | [
1,
1,
1
] | mp-1206624 | Cmmm | Cd-Ni-Sm | 0 | 0 | null | 0.000006 | 2,364.570048 | 68.805054 |
[
[
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[
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[
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[
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[
0,
... | [
[
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0,
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[
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7.4197545,
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[
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0,
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] | [
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62,
62,
62,
48,
48,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002225927> | P4/mbm | Cd-Ni-Sm | 0.026854 | null | null | 0.000622 | 2,364.570048 | 67.377266 |
[
[
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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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66,
81,
81,
30,
30
] | [
1,
1,
1
] | alex<agm003608246> | Imm2 | Dy-Tl-Zn | 0.027096 | null | null | -0.000001 | 4,525.915798 | 54.922771 |
[
[
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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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62,
62,
48,
28,
28
] | [
1,
1,
1
] | alex<agm002294756> | P4/mmm | Cd-Ni-Sm | 0.093808 | null | null | 0 | 2,526.976941 | 56.266739 |
[
[
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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,
48,
48,
48,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002227761> | P-62m | Cd-Ni-Sm | 0.037295 | null | null | -0.000032 | 2,178.438421 | 77.688332 |
[
[
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[
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[
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[
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-6.164203410227... | [
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51,
51,
51,
51,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-1207448 | I-43d | Pt-Sb-Zr | 0.017289 | 0.7934 | null | 0.000012 | 5,715.811418 | 118.359749 |
[
[
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[
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[
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-4.... | [
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[
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[
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] | [
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40,
40,
40,
40,
40,
51,
51,
78
] | [
1,
1,
1
] | mp-12972 | P-62m | Pt-Sb-Zr | 0.004376 | 0 | 119.093276 | -0 | 4,083.711108 | 119.703766 |
[
[
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[
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[
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[
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[
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] | [
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40,
40,
40,
51,
51,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003031052> | P4/mbm | Pt-Sb-Zr | 0.09367 | null | null | 0 | 6,392.6138 | 145.837479 |
[
[
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[
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1.7205834251863... | [
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] | [
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37,
37,
68,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1206446 | I4/mmm | Er-F-Rb | 0.085019 | 5.237 | null | -0.000004 | 4,143.76871 | 15.635737 |
[
[
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[
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[
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[
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... | [
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] | [
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37,
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68,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270164> | C2/m | Er-F-Rb | 0.005773 | null | null | 0 | 4,143.76871 | 16.915829 |
[
[
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[
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[
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... | [
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[
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[
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] | [
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37,
37,
68,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148904> | I4/m | Er-F-Rb | 0.013987 | null | null | -0 | 4,143.76871 | 28.907433 |
[
[
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[
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[
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[
3.3270677368787682,
3.4460142... | [
[
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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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37,
37,
68,
68,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003579795> | P2_1/c | Er-F-Rb | 0 | null | null | 0.000046 | 4,143.76871 | 15.871127 |
[
[
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[
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[
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[
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] | [
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81,
30
] | [
1,
1,
1
] | alex<agm001268906> | P-6m2 | Dy-Tl-Zn | 0.046919 | null | null | 0 | 4,525.915798 | 56.180454 |
[
[
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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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37,
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68,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003749176> | Cmc2_1 | Er-F-Rb | 0.01147 | null | null | 0.000071 | 3,484.116211 | 34.677288 |
[
[
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[
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[
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2.72406385... | [
[
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[
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[
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] | [
37,
37,
68,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148862> | P-62m | Er-F-Rb | 0.064433 | null | null | 0.00657 | 3,792.921163 | 26.578268 |
[
[
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[
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[
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[
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4.182064513084739... | [
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[
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[
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0,
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] | [
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68,
68,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210899> | Cmmm | Er-F-Rb | 0 | null | null | 0.000061 | 3,163.428777 | 51.723843 |
[
[
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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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4.786868,
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[
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0,
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]
] | [
71,
71,
71,
82,
6
] | [
1,
1,
1
] | mp-1206877 | Pm-3m | C-Lu-Pb | 0 | 0 | null | -0.000008 | 2,696.04476 | 89.880165 |
[
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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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0,
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] | [
71,
71,
82,
6
] | [
1,
1,
1
] | alex<agm001954780> | R-3m | C-Lu-Pb | 0.003977 | null | null | 0.000047 | 2,571.86046 | 82.38266 |
[
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[
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[
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[
-1.... | [
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[
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[
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0,
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] | [
71,
71,
71,
71,
82,
82,
6,
6
] | [
1,
1,
1
] | alex<agm002202523> | P6_3/mmc | C-Lu-Pb | 0 | null | null | 0.000202 | 2,571.86046 | 83.374504 |
[
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[
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2.2434549213565296e-34,
-0.6490303731742043... | [
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0,
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[
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] | [
71,
71,
71,
71,
82,
82,
6
] | [
1,
1,
1
] | alex<agm001081624> | I4/mmm | C-Lu-Pb | 0 | null | null | -0.000002 | 2,593.954898 | 77.349274 |
[
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[
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[
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[
1.7623100000... | [
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[
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1,
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] | alex<agm003675367> | C2/m | O-Sr-Tl | 0.036672 | null | null | 0.004504 | 3,643.688039 | 84.131813 |
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0
]
] | [
66,
66,
81,
30
] | [
1,
1,
1
] | mp-1184062 | Fm-3m | Dy-Tl-Zn | 0.019624 | 0 | null | 0.000199 | 4,136.349025 | 53.84441 |
[
[
4.5858637875,
3.2162925482347644,
4.179545074109698
],
[
1.5286212624999997,
3.273850511765236,
9.108720685890303
],
[
4.5858637875,
6.461364078234764,
9.108720685890303
],
[
1.5286212625,
0.0287789817652356,
4.179545074109698
],
[
3.057242525,
... | [
[
6.11448505,
0,
3.744042272458422e-16
],
[
-3.9740664622187045e-16,
6.49014306,
3.9740664622187045e-16
],
[
0,
0,
13.28826576
]
] | [
60,
60,
60,
60,
41,
41,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003728112> | Pbcm | Nb-Nd-Sb | 0.062106 | null | null | 0.000001 | 4,160.9566 | 65.769691 |
[
[
6.330586189712349,
4.380905124915028,
9.441161579032963
],
[
0.6032444347940007,
1.4603017083050092,
2.4511628019975076
],
[
3.106131998676789,
5.377812212727025,
9.435316851595333
],
[
3.827698625829561,
0.46339462049301194,
2.4570075294351383
],
[
... | [
[
5.120783383395421,
0,
2.3647135541958044
],
[
1.813047241110929,
5.841206833220037,
2.800729976834667
],
[
0,
0,
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]
] | [
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59,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-1209310 | Imma | Ir-Pr-Si | 0 | 0 | null | -0 | 7,419.269528 | 181.889389 |
[
[
2.098109665,
0,
2.555076775179242
],
[
-1.2847216427511877e-16,
2.098109665,
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],
[
2.098109665,
2.098109665,
4.998332065
],
[
0,
0,
4.998332065
],
[
-1.2847216427511877e-16,
2.098109665,
1.2890934316908467
],
[
2.... | [
[
4.19621933,
0,
2.5694432855023754e-16
],
[
-2.5694432855023754e-16,
4.19621933,
2.5694432855023754e-16
],
[
0,
0,
9.99666413
]
] | [
59,
59,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002186387> | P4/nmm | Ir-Pr-Si | 0.019409 | null | null | 0.00012 | 6,863.709869 | 156.809479 |
[
[
-1.2527762748144966e-16,
2.04593892,
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],
[
2.04593892,
0,
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],
[
-1.2527762748144966e-16,
2.04593892,
1.3630941289075644
],
[
2.04593892,
0,
6.249674741092436
],
[
2.04593892,
2.04593892,
2.50555254962899... | [
[
4.09187784,
0,
2.505552549628993e-16
],
[
-2.505552549628993e-16,
4.09187784,
2.505552549628993e-16
],
[
0,
0,
7.61276887
]
] | [
59,
59,
14,
14,
77,
77
] | [
1,
1,
1
] | alex<agm001012770> | P4/nmm | Ir-Pr-Si | 0.018647 | null | null | 0.000024 | 6,129.600497 | 130.442581 |
[
[
1.1075237425,
1.2038080936346678,
7.254827423592713
],
[
3.3225712274999997,
4.767384448634668,
3.803851056407288
],
[
1.1075237424999997,
2.359768261365332,
3.5686012635927122
],
[
3.3225712274999997,
5.923344616365332,
0.11762489640728857
],
[
... | [
[
4.43009497,
0,
2.712650812464645e-16
],
[
-4.364122376667942e-16,
7.12715271,
4.364122376667942e-16
],
[
0,
0,
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]
] | [
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59,
59,
59,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002242288> | Pnma | Ir-Pr-Si | 0.052831 | null | null | 0.000134 | 6,129.600497 | 128.0186 |
[
[
5.067514690111609,
3.8345057685296693,
5.11864201540926
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[
3.7622292948883915,
1.0147124415826594,
2.4647865193152705
],
[
0.8189812998883916,
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0.18906897677871953
],
[
2.1242666951116083,
4.624874212311361,
2.8429244728727094
],
... | [
[
5.88649599,
0,
3.604439236173615e-16
],
[
-3.453250872102722e-16,
5.63958665389402,
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],
[
0,
0,
7.58788706
]
] | [
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59,
59,
59,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002317625> | P2_1/c | Ir-Pr-Si | 0.025502 | null | null | 0.000085 | 6,129.600497 | 112.993469 |
[
[
1.3533116266669198,
3.7260508570150277,
3.573791960265782
],
[
2.233920849780647,
4.185341639378735,
9.145615074543665
],
[
4.8153240159478825,
1.9708107624556006,
7.528476880190739
],
[
3.934714792834155,
1.511519980091893,
1.9566537659128558
],
[
... | [
[
4.16453069889946,
0,
0.9852617492875608
],
[
2.0041049437153418,
5.696861619470628,
0.8230013711689608
],
[
0,
0,
9.29400572
]
] | [
59,
59,
59,
59,
14,
14,
14,
14,
77,
77
] | [
1,
1,
1
] | alex<agm002240496> | C2/m | Ir-Pr-Si | 0.011562 | null | null | 0.00454 | 5,052.728133 | 102.821121 |
[
[
-1.6481339424101016,
1.376924677889943,
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],
[
0.6659893564717099,
4.119550169850476,
-2.079164451312293
],
[
1.6481339424101016,
-1.3769246778899435,
-4.136223945
],
[
-0.6659893564717096,
-4.119550169850477,
-6.193283438687708
],
[
3... | [
[
-0.9955791849565534,
5.507698711559772,
-2.079164451312293
],
[
5.596956584683852,
0,
-2.079164451312293
],
[
-4.601377399727299,
-5.507698711559772,
-4.114118987375415
]
] | [
59,
59,
59,
59,
14,
14,
14,
14,
14,
14,
77,
77
] | [
1,
1,
1
] | alex<agm003433449> | Fmmm | Ir-Pr-Si | 0 | null | null | -0 | 4,848.849968 | 88.863922 |
[
[
0,
0,
0
],
[
3.0355958305537225,
5.2675585112914585e-34,
-1.0732451980954116
],
[
0,
0,
-3.219735595
],
[
1.5177979157815689,
2.628903105173039,
-2.1464903961908233
],
[
1.517797914772153,
-2.6289031051730394,
-5.366225991904589
],
[
... | [
[
-3.0355958315631386,
-5.257806210346079,
-2.1464903976183534
],
[
-3.0355958295443064,
5.257806210346079,
-2.1464903961908233
],
[
6.071191661107445,
0,
-2.1464903961908233
]
] | [
11,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-18999 | Im-3 | Mn-Na-O | 0.085562 | 0 | null | null | 1,333.853957 | 159.893738 |
[
[
0,
0,
5.877260138576531
],
[
0,
0,
1.7151149514234694
],
[
1.8175201149999998,
1.817520115,
3.7961875450000004
],
[
1.8175201149999998,
1.817520115,
2.225820191220679e-16
]
] | [
[
3.63504023,
0,
2.225820191220679e-16
],
[
-2.225820191220679e-16,
3.63504023,
2.225820191220679e-16
],
[
0,
0,
7.59237509
]
] | [
66,
66,
81,
30
] | [
1,
1,
1
] | alex<agm001138936> | P4/mmm | Dy-Tl-Zn | 0.003749 | null | null | 0.000073 | 4,136.349025 | 55.68261 |
[
[
2.096000885029883,
1.1543526752612836,
5.296907113495286
],
[
0,
0,
0
],
[
1.1007031287047433e-10,
4.251923710974756,
1.0346395984527514
],
[
2.096000885061985,
2.394417537605231,
-0.21508588550722582
],
[
7.796871155884585e-11,
3.01185884863... | [
[
4.19200177,
0,
2.56686077482527e-16
],
[
-2.0960008848600467,
5.40627638623604,
-1.903911808051962
],
[
0,
0,
8.23545852
]
] | [
59,
59,
59,
14,
14,
14,
14,
77,
77
] | [
1,
1,
1
] | alex<agm003338173> | C2/m | Ir-Pr-Si | 0.027239 | null | null | -0 | 5,351.971903 | 103.541122 |
[
[
2.00485682,
2.21131432,
7.180425427460202
],
[
2.00485682,
0,
1.5849308576131933
],
[
0,
0,
9.613809887903125
],
[
-1.354039501948353e-16,
2.21131432,
3.9674299023035817
],
[
2.00485682,
0,
4.797318749855208
],
[
0,
0,
6.2... | [
[
4.00971364,
0,
2.455241487361741e-16
],
[
-2.708079003896706e-16,
4.42262864,
2.708079003896706e-16
],
[
0,
0,
11.13288594
]
] | [
59,
59,
59,
59,
14,
14,
14,
77
] | [
1,
1,
1
] | alex<agm003553288> | Pmm2 | Ir-Pr-Si | 0.00773 | null | null | 0.003349 | 4,262.193292 | 77.357185 |
[
[
3.0893925946066547,
-1.4998945851761656e-16,
-4.369060906424528
],
[
-1.54469629781698,
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],
[
-1.5446962967896753,
2.67549246948944,
-4.369060906424528
],
[
9.183929246380633e-17,
-1.8635247427616796e-16,
-4.12717442... | [
[
-3.0893925956339596,
-5.350984938978881,
-2.1845304543018864
],
[
-3.08939259357935,
5.350984938978881,
-2.184530452849057
],
[
6.178785189213309,
0,
-2.184530452849057
]
] | [
59,
59,
59,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002241245> | I-43m | Ir-Pr-Si | 0.098861 | null | null | 0.000026 | 6,456.989943 | 135.689713 |
[
[
-1.3519498030472221,
-3.519476517438079,
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],
[
1.4644730062273974,
-0.598246424774303,
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],
[
0,
0,
0
],
[
0.8421396291703476,
-1.245071109478145,
-7.593557976174527
],
[
-1.7915212805657443,
-1.857252320461... | [
[
4.078962200427621,
0,
-0.6729870803097677
],
[
0.11252320318017514,
-4.117722942212382,
0.6820010455946762
],
[
-4.078962200427621,
0,
-12.024763559690232
]
] | [
59,
59,
59,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002241246> | Immm | Ir-Pr-Si | 0.009959 | null | null | 0.000426 | 6,456.989943 | 131.675278 |
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