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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] | [
1,
1,
1
] | mp-1190040 | Im-3 | Ce-Ge-Pt | 0.095845 | 0 | null | 0.000204 | 5,128.868409 | 91.484192 |
[
[
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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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58,
58,
58,
58,
58,
58,
58,
32,
32,
78
] | [
1,
1,
1
] | alex<agm003525922> | C2/m | Ce-Ge-Pt | 0.099731 | null | null | 0.008085 | 3,781.703588 | 74.26049 |
[
[
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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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] | [
58,
58,
58,
58,
58,
58,
32,
32,
78
] | [
1,
1,
1
] | alex<agm003492245> | P-62m | Ce-Ge-Pt | 0.047447 | null | null | 0.018177 | 3,943.452492 | 75.563156 |
[
[
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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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40,
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
49,
49,
49,
49,
47,
47
] | [
1,
1,
1
] | mp-1190397 | P6_3/mcm | Ag-In-Zr | 0.033753 | 0 | null | null | 2,230.010319 | 93.333786 |
[
[
0,
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[
0,
0,
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[
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[
1.58658799,
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0,
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[
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3.17317598,
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[
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0,
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] | [
40,
40,
49,
47
] | [
1,
1,
1
] | alex<agm003167585> | P4/mmm | Ag-In-Zr | 0.03673 | null | null | 0.000001 | 2,110.451993 | 106.856964 |
[
[
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0,
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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,
0,
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] | [
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13,
34,
34
] | [
1,
1,
1
] | alex<agm002293209> | P-3m1 | Al-Na-Se | 0.052838 | null | null | -0 | 1,628.372185 | 39.15736 |
[
[
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[
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[
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[
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-2.178083100972134,
-4.337343775171605... | [
[
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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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40,
49,
47
] | [
1,
1,
1
] | alex<agm003167583> | Cm | Ag-In-Zr | 0.071878 | null | null | -0.000048 | 2,110.451993 | 99.921745 |
[
[
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[
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[
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0,
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[
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2.4830589248813055,
1.723350481812773
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] | [
[
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0,
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[
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4.966117849762611,
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[
0,
0,
5.30102182
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] | [
40,
40,
49,
47
] | [
1,
1,
1
] | alex<agm003167586> | Cmmm | Ag-In-Zr | 0.047312 | null | null | 0.000202 | 2,110.451993 | 106.149506 |
[
[
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0,
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[
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[
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[
0,
0,
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] | [
[
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0,
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[
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3.18888152,
1.9526267731640732e-16
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[
0,
0,
8.53097838
]
] | [
40,
40,
49,
47
] | [
1,
1,
1
] | alex<agm004411777> | P4mm | Ag-In-Zr | 0.090483 | null | null | 0.000581 | 2,110.451993 | 87.363487 |
[
[
0,
0,
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[
0,
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[
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[
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2.166628165,
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] | [
[
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0,
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[
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4.33325633,
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[
0,
0,
6.01378734
]
] | [
40,
40,
49,
47
] | [
1,
1,
1
] | alex<agm003167584> | Pmmm | Ag-In-Zr | 0.050171 | null | null | -0.000028 | 2,110.451993 | 103.101593 |
[
[
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0,
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[
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[
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[
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0,
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] | [
[
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0,
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[
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5.11839109,
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[
0,
0,
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]
] | [
40,
40,
49,
47
] | [
1,
1,
1
] | alex<agm004414277> | Pmm2 | Ag-In-Zr | 0.077642 | null | null | 0.000247 | 2,110.451993 | 109.411621 |
[
[
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[
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2.413794075,
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[
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0,
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[
1.5769529400392555,
0,
4.250742260375394
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] | [
[
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0,
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[
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4.82758815,
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[
0,
0,
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]
] | [
40,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003869928> | P2/m | Ag-In-Zr | 0.075486 | null | null | -0 | 1,822.87514 | 85.597298 |
[
[
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[
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[
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0
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[
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2.965185374382242,
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] | [
[
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[
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3.953580499176322,
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[
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3.953580499176322,
0
]
] | [
40,
49,
47,
47
] | [
1,
1,
1
] | alex<agm004411806> | F-43m | Ag-In-Zr | 0.086863 | null | null | 0.000004 | 1,822.87514 | 90.979759 |
[
[
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[
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[
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[
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2.9554345558412103,
1.6001757929817728e-15
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] | [
[
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[
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3.9405794077882788,
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[
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3.9405794077882788,
0
]
] | [
40,
49,
47,
47
] | [
1,
1,
1
] | alex<agm002194302> | Fm-3m | Ag-In-Zr | 0.031253 | null | null | -0.000004 | 1,822.87514 | 97.24926 |
[
[
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[
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[
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[
1.596534645,
1.596534645,
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] | [
[
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0,
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[
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3.19306929,
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[
0,
0,
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]
] | [
40,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003869959> | P4mm | Ag-In-Zr | 0.069719 | null | null | 0.000842 | 1,822.87514 | 80.830338 |
[
[
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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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[
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4.46801731,
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[
0,
0,
4.46801731
]
] | [
40,
49,
49,
47
] | [
1,
1,
1
] | alex<agm003190029> | P4/mmm | Ag-In-Zr | 0 | null | null | 0.000002 | 1,976.706641 | 80.044151 |
[
[
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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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7.1414712276326835,
0.9648621841852867
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[
0,
0,
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]
] | [
11,
11,
13,
13,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003110307> | C2/m | Al-Na-Se | 0.01963 | null | null | -0.000004 | 1,628.372185 | 9.268112 |
[
[
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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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[
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[
0,
0,
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]
] | [
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49,
49,
47
] | [
1,
1,
1
] | alex<agm003188985> | Cmmm | Ag-In-Zr | 0.088949 | null | null | 0.000031 | 1,976.706641 | 78.261864 |
[
[
-1.9741054810136147,
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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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[
0.19578597094633884,
-3.0954178844634885,
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]
] | [
40,
49,
47
] | [
1,
1,
1
] | alex<agm003153954> | I4mm | Ag-In-Zr | 0.060961 | null | null | 0.000011 | 1,968.186698 | 90.440254 |
[
[
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0,
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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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2.36275548,
5.329633359... | [
[
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0,
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[
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4.72551096,
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[
0,
0,
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]
] | [
40,
40,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003153961> | P2/m | Ag-In-Zr | 0.058266 | null | null | 0.000393 | 1,968.186698 | 89.432999 |
[
[
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0,
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[
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[
3.15513672,
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]
] | [
[
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0,
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[
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[
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-4.161727253323285,
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]
] | [
40,
49,
47
] | [
1,
1,
1
] | alex<agm003158656> | P-6m2 | Ag-In-Zr | 0.031762 | null | null | 0.000213 | 1,968.186698 | 94.863556 |
[
[
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[
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[
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[
2.14728743,
2.5720326081720195,
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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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] | [
40,
40,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003153956> | Amm2 | Ag-In-Zr | 0.062102 | null | null | 0.003966 | 1,968.186698 | 86.853928 |
[
[
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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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]
] | [
40,
40,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003153949> | P2/m | Ag-In-Zr | 0.074307 | null | null | 0.001752 | 1,968.186698 | 92.463211 |
[
[
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[
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[
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[
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3.607409224980821,
3.41196694619... | [
[
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0,
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[
-2.2294642126082573,
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[
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0,
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]
] | [
40,
40,
49,
49,
47,
47
] | [
1,
1,
1
] | alex<agm003153952> | Cm | Ag-In-Zr | 0.081204 | null | null | 0.003525 | 1,968.186698 | 91.648384 |
[
[
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[
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22
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[
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[
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[
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... | [
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] | mp-1205480 | Fm-3m | Eu-O-Ta-Tm | 0.074448 | 0 | null | null | 3,177.380973 | 110.430161 |
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] | alex<agm003544736> | C2/m | Al-Na-Se | 0.018906 | null | null | -0 | 1,536.931441 | 17.981842 |
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[
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[
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[
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[
4.128805... | [
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[
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] | mp-1206410 | Cmme | F-I-O-Pb | 0.02123 | 2.3084 | null | -0.000004 | 2,414.633475 | 22.58392 |
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