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,
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] | alex<agm003560620> | Cmmm | Dy-Sb-Sc | 0.009472 | null | null | -0 | 3,305.05259 | 65.622437 |
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[
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1,
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] | mp-1209661 | P6_3/mcm | Pr-Sb-Zr | 0.004944 | 0 | null | 0.000007 | 3,222.047092 | 58.04435 |
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1,
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] | alex<agm003631847> | R-3m | Pr-Sb-Zr | 0.071171 | null | null | 0.000027 | 3,157.697687 | 66.895279 |
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51,
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] | [
1,
1,
1
] | alex<agm002194513> | I4/mmm | Pr-Sb-Zr | 0 | null | null | 0.002997 | 3,074.331126 | 78.301239 |
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1,
1
] | alex<agm003653148> | I4/mmm | Pr-Sb-Zr | 0.074505 | null | null | 0.000137 | 3,208.43786 | 57.799095 |
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[
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15,
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45
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1,
1,
1
] | mp-12098 | I4/mmm | K-P-Rh | 0 | 0 | null | -0 | 7,312.622555 | 65.356392 |
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44
] | [
1,
1,
1
] | mp-1206515 | P6/mmm | Ru-Si-Sm | 0.093802 | 0 | null | 0.000672 | 5,783.264442 | 181.290741 |
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[
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] | mp-4072 | I4/mmm | Ru-Si-Sm | 0 | 0 | null | 0 | 5,235.035028 | 144.785507 |
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[
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2.58... | [
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] | [
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44
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1,
1,
1
] | mp-8655 | P4/nmm | Ru-Si-Sm | 0 | 0 | null | 0.000409 | 4,660.784465 | 130.017975 |
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] | alex<agm002188112> | Pnma | Ru-Si-Sm | 0.063554 | null | null | -0.000001 | 4,660.784465 | 129.303955 |
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] | alex<agm003365363> | Fmmm | Ru-Si-Sm | 0.086632 | null | null | 0.000038 | 5,539.315688 | 151.530243 |
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] | alex<agm003653129> | I4/mmm | Dy-Sb-Sc | 0.013881 | null | null | 0 | 3,288.362158 | 65.365219 |
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[
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] | mp-31491 | I4/mmm | Ge-Pd-Sm | 0 | 0 | null | -0 | 4,808.189113 | 97.635139 |
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[
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3.6... | [
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62,
62,
62,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003345654> | Ibam | Ge-Pd-Sm | 0.08221 | null | null | 0 | 5,332.508518 | 107.582375 |
[
[
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3.713820463083392,
4.704175136249472
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[
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],
[
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],
[
4.035651438428546,
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2.0793985006407816
],
[
... | [
[
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0,
1.0095232164925343
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[
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],
[
0,
0,
9.60963073
]
] | [
62,
62,
62,
62,
32,
32,
32,
32,
46,
46
] | [
1,
1,
1
] | alex<agm002277185> | C2/m | Ge-Pd-Sm | 0.089304 | null | null | 0.001768 | 3,728.366098 | 81.475662 |
[
[
0,
0,
0
],
[
3.7986869697012557,
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],
[
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[
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2.9277391101529204,
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[
3.14325067239868,
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... | [
[
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0,
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[
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],
[
0,
0,
6.45220435
]
] | [
62,
32,
32,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003475032> | Immm | Ge-Pd-Sm | 0.072448 | null | null | 0 | 6,039.273202 | 123.88549 |
[
[
2.0502490909342854,
4.573519132275843,
5.388658695
],
[
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[
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5.388658695
],
[
2.05024911108207,
2.8371585201521214,
1.7962195650000004
],
[
7.6010... | [
[
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0,
2.5108309855232735e-16
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[
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5.181146596455591,
3.4118999051408624e-16
],
[
0,
0,
7.18487826
]
] | [
62,
62,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002277912> | Cmcm | Ge-Pd-Sm | 0.078577 | null | null | -0 | 5,292.887298 | 116.180016 |
[
[
2.2100698830585777,
4.364751319233379,
5.744283530030736
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[
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[
2.2100698830585777,
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1.5905370699692645
],
[
6.89437434980075e-10,
0.9838635927083054,
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]... | [
[
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0,
2.706555004433975e-16
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[
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5.348614911941684,
3.543659482810574e-16
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[
0,
0,
14.6696412
]
] | [
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003330051> | Cmcm | Ge-Pd-Sm | 0.080398 | null | null | 0.000044 | 3,986.115395 | 83.907021 |
[
[
1.0945098875,
1.2478145050797116,
2.884720210302348
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[
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],
[
3.283529662499999,
4.3405487991109695,
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],
[
1.0945098875,
1.248148820971345,
7.072408809101185
],
[
1.09450988... | [
[
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0,
2.680776060724009e-16
],
[
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5.588697620082314,
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],
[
0,
0,
8.02476567
]
] | [
62,
62,
62,
62,
32,
32,
46,
46
] | [
1,
1,
1
] | alex<agm003623715> | P2_1/m | Ge-Pd-Sm | 0.088032 | null | null | -0.000032 | 4,005.18571 | 76.162689 |
[
[
1.242358004181319,
1.3406935311174126,
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],
[
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],
[
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5.647181910834954
],
[
0.7750510756795859,
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2.810872311673909
],... | [
[
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],
[
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0,
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],
[
-0.3081148516516022,
4.040874701589329,
6.790057174161045
]
] | [
58,
58,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-1206597 | I4_1md | Al-Ce-Si | 0 | 0 | null | 0.015303 | 2,507.526484 | 84.473129 |
[
[
1.765024644197622e-8,
5.2394374727107005,
6.636743692500001
],
[
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0.6054884421066458,
2.2122478975
],
[
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4.014813146458612
],
[
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1.5844637925190161,
4.834178443541389
],
[
... | [
[
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0,
2.4622875110903375e-16
],
[
-2.0106103377396645,
5.844925914817346,
3.784818081666662e-16
],
[
0,
0,
8.84899159
]
] | [
66,
66,
21,
21,
21,
21,
51,
51
] | [
1,
1,
1
] | alex<agm003618245> | Cmcm | Dy-Sb-Sc | 0.082724 | null | null | 0.006755 | 3,534.037368 | 63.208748 |
[
[
3.1509642975,
6.942213546681714,
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[
1.0503214324999999,
3.5460553133182855,
1.5692683044443574
],
[
3.1509642975000003,
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6.832914585555644
],
[
1.0503214325,
0.0499656933182856,
2.6318231405556434
],
[
1.0503... | [
[
4.20128573,
0,
2.572545560773976e-16
],
[
-4.2814749626652863e-16,
6.99217924,
4.2814749626652863e-16
],
[
0,
0,
8.40218289
]
] | [
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58,
58,
58,
13,
13,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002197655> | Pnma | Al-Ce-Si | 0.072836 | null | null | 0.012415 | 2,507.526484 | 82.940559 |
[
[
0,
0,
0
],
[
2.09182891,
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2.1108532200000005
],
[
2.09182891,
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2.11085322
]
] | [
[
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0,
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[
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2.110853220000001
],
[
2.2387186577147386e-16,
-3.6561050243603654,
2.110853219999999
]
] | [
58,
13,
14
] | [
1,
1,
1
] | alex<agm002250508> | P-6m2 | Al-Ce-Si | 0.000894 | null | null | 0.015561 | 2,507.526484 | 86.185272 |
[
[
2.0601803402668013,
2.0159209968087968,
1.4663053850000003
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[
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4.398916155
],
[
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[
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],
[
2.060180319827337,
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],
[
-6.9657663316677... | [
[
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0,
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],
[
-2.0601803208692404,
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],
[
0,
0,
5.86522154
]
] | [
58,
58,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002135450> | Cmcm | Al-Ce-Si | 0.032611 | null | null | 0.000998 | 2,507.526484 | 84.02858 |
[
[
0,
0,
0
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[
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],
[
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1.215534946088051,
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],
[
-2.1053682850000004,
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],
[
-2.105368285,
1.215534946088051,
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... | [
[
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],
[
-2.1053682849999995,
3.6466048382641523,
2.5783325312516023e-16
],
[
0,
0,
-6.822
]
] | [
58,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-1207106 | P-3m1 | Al-Ce-Si | 0.030634 | 0 | null | 0.009397 | 2,175.798239 | 79.016502 |
[
[
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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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],
[
2.06445465,
2.168898515,
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],
[
2.06445465,
... | [
[
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0,
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[
-2.656134624070198e-16,
4.33779703,
2.656134624070198e-16
],
[
0,
0,
7.49911013
]
] | [
58,
58,
13,
13,
13,
14
] | [
1,
1,
1
] | mp-1226858 | Pmm2 | Al-Ce-Si | 0.055529 | null | null | null | 2,511.801884 | 85.17762 |
[
[
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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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0,
-2.757454099039815
],
[
0,
0,
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]
] | [
58,
58,
13,
13,
13,
14
] | [
1,
1,
1
] | alex<agm002248949> | R-3m | Al-Ce-Si | 0.045769 | null | null | 0.007327 | 2,511.801884 | 92.207535 |
[
[
0,
0,
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[
0,
0,
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[
0,
0,
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[
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],
[
-2.08122892,
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],
[
-2.08122892,
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... | [
[
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],
[
-2.0812289199999996,
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],
[
0,
0,
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]
] | [
58,
58,
58,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-29113 | P-3m1 | Al-Ce-Si | 0.023679 | 0 | null | -0.000458 | 2,266.858602 | 83.008957 |
[
[
0,
0,
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[
0,
0,
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[
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],
[
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],
[
-2.0722370500000005,
1.1964066186422158,
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],
... | [
[
-2.0722370500000005,
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],
[
-2.0722370499999996,
3.589219855926648,
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],
[
0,
0,
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]
] | [
58,
58,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-9400 | P-3m1 | Al-Ce-Si | 0.011761 | 0 | null | 0.003984 | 2,317.891011 | 83.739822 |
[
[
2.2442229549999997,
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[
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[
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],
[
2.244222955,
2.2160326280422633,
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],
[
0,
0... | [
[
4.48844591,
0,
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],
[
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6.88475921,
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],
[
0,
0,
6.88475921
]
] | [
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58,
58,
58,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002135377> | P4/mbm | Al-Ce-Si | 0.002168 | null | null | 0.010065 | 2,619.461307 | 84.085197 |
[
[
-2.70272602931098,
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[
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],
[
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],
[
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],
[
-1.147085262069142,
-3.43967185828... | [
[
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0,
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],
[
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],
[
1.0866279701798116,
-4.852778005403303,
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]
] | [
58,
58,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002135378> | Immm | Al-Ce-Si | 0.015439 | null | null | 0.008727 | 2,619.461307 | 80.863251 |
[
[
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[
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],
[
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[
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3.1013975831130893
],
[
4.315994470255613,
5.201596493300834,
... | [
[
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0,
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],
[
1.6424958667631937,
5.375563600362659,
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],
[
0,
0,
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]
] | [
58,
58,
58,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003338342> | C2/m | Al-Ce-Si | 0.059751 | null | null | 0.006253 | 2,504.689627 | 85.336311 |
[
[
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],
[
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],
[
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[
3.0757129950000004,
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],
[
1.5378564975000002,
-5.40410... | [
[
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0,
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],
[
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4.4466358600000015
],
[
4.715991888742232e-16,
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4.446635859999998
]
] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
13,
13,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003567015> | P6_3/mcm | Al-Ce-Si | 0.093004 | null | null | 0.002181 | 2,812.250936 | 72.936584 |
[
[
0,
0,
2.202369115
],
[
-1.2918733657450185e-16,
2.109789315,
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],
[
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0,
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],
[
2.109789315,
2.109789315,
2.2023691150000007
]
] | [
[
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0,
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],
[
-2.583746731490037e-16,
4.21957863,
2.583746731490037e-16
],
[
0,
0,
4.40473823
]
] | [
58,
13,
13,
14
] | [
1,
1,
1
] | alex<agm001247152> | P4/mmm | Al-Ce-Si | 0.071099 | null | null | 0.002126 | 2,324.439763 | 83.222244 |
[
[
-2.585123726491588,
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[
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],
[
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],
[
-3.583613711746099,
1.1100643290221106,
2.649566994159349
... | [
[
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],
[
0,
0,
6.24210067
],
[
-3.598081751201796,
5.081019386682854,
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]
] | [
58,
58,
58,
58,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm003623815> | Imma | Al-Ce-Si | 0.084337 | null | null | 0.000394 | 2,755.111504 | 69.995422 |
[
[
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[
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[
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[
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],
[
1.9477710049999999,
2.155741085,
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],
... | [
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0,
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[
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[
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0,
10.927344
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58,
58,
58,
13,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003553366> | Pmm2 | Al-Ce-Si | 0.070517 | null | null | 0.021135 | 2,752.226929 | 79.866402 |
[
[
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[
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[
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[
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[
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13,
13,
13,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003334319> | Cmce | Al-Ce-Si | 0.024614 | null | null | 0.008244 | 2,242.796334 | 90.004044 |
[
[
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[
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[
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[
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[
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58,
58,
13,
13,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002249057> | Immm | Al-Ce-Si | 0.035893 | null | null | 0.006292 | 2,377.940275 | 82.502083 |
[
[
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[
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[
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[
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3.1412311816426... | [
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[
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[
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0,
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] | [
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58,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002134054> | C2/m | Al-Ce-Si | 0.033838 | null | null | 0.008186 | 2,410.064842 | 81.63266 |
[
[
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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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65,
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16,
16,
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16,
35,
35,
35,
35
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1,
1,
1
] | mp-1208299 | P2_1/c | Br-S-Tb | 0.031631 | 2.9277 | null | null | 3,972.290987 | 28.913572 |
[
[
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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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65,
16,
16,
35,
35
] | [
1,
1,
1
] | alex<agm002311437> | Pmmn | Br-S-Tb | 0 | null | null | -0 | 3,972.290987 | 11.681323 |
[
[
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[
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[
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[
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[
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[
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3.0010208,
1... | [
[
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[
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[
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] | [
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21,
21,
21,
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51,
51,
51
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1,
1,
1
] | alex<agm003562821> | Pm-3m | Dy-Sb-Sc | 0.019381 | null | null | 0 | 3,526.980529 | 65.671959 |
[
[
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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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16,
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16,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003610408> | P4_2/mmc | Br-S-Tb | 0.023354 | null | null | 0 | 3,972.290987 | 11.797445 |
[
[
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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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16,
35
] | [
1,
1,
1
] | alex<agm001278055> | P3m1 | Br-S-Tb | 0.074715 | null | null | 0.000017 | 3,972.290987 | 15.80129 |
[
[
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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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65,
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16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002310878> | C2/m | Br-S-Tb | 0.00406 | null | null | -0 | 4,334.376181 | 7.474464 |
[
[
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[
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[
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[
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-2.43726747976030... | [
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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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65,
16,
35,
35
] | [
1,
1,
1
] | alex<agm002311422> | R-3m | Br-S-Tb | 0 | null | null | 0 | 4,159.267795 | 17.335346 |
[
[
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[
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[
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[
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0.0695148696295353,
6.0325260246305445... | [
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[
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[
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] | [
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65,
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65,
16,
16,
16,
16,
35,
35
] | [
1,
1,
1
] | alex<agm003400109> | C2/m | Br-S-Tb | 0.067002 | null | null | -0 | 3,465.810342 | 22.382046 |
[
[
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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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65,
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16,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003584061> | P3m1 | Br-S-Tb | 0.032997 | null | null | -0.000139 | 5,026.764214 | 4.348965 |
[
[
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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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15,
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46
] | [
1,
1,
1
] | mp-1206959 | I4/mmm | P-Pd-Yb | 0 | 0 | null | -0.000011 | 5,705.492038 | 114.466309 |
[
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[
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[
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[
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[
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] | [
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70,
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15,
15,
15,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002305694> | P-62m | P-Pd-Yb | 0.055665 | null | null | -0.000157 | 4,979.323693 | 84.874863 |
[
[
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[
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[
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[
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[
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-4.033480898... | [
[
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[
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[
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] | [
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21,
21,
21,
21,
21,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003677619> | C2/m | Dy-Sb-Sc | 0.007109 | null | null | 0.000001 | 3,577.581402 | 65.157944 |
[
[
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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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15,
46
] | [
1,
1,
1
] | alex<agm002305693> | P-6m2 | P-Pd-Yb | 0.016405 | null | null | 0.000003 | 4,979.323693 | 82.507706 |
[
[
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[
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[
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1.07067413... | [
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[
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[
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] | [
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70,
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70,
15,
15,
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15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002233404> | Pmc2_1 | P-Pd-Yb | 0.009427 | null | null | -0.000255 | 4,979.323693 | 78.018547 |
[
[
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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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] | [
70,
70,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm002178791> | P6_3/mmc | P-Pd-Yb | 0.019477 | null | null | 0.000133 | 4,979.323693 | 81.253975 |
[
[
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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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70,
70,
70,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002305696> | P2_13 | P-Pd-Yb | 0.056149 | null | null | -0 | 4,979.323693 | 71.749908 |
[
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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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15,
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46,
46,
46,
46
] | [
1,
1,
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] | alex<agm002378817> | P4/mmm | P-Pd-Yb | 0 | null | null | 0 | 6,726.120936 | 133.951004 |
[
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[
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... | [
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[
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[
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27
] | [
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1,
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] | mp-1208520 | Immm | Co-In-Tb | 0 | 0 | null | null | 2,953.784336 | 65.631104 |
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[
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0,
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[
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2.3200185,
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[
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2.3200185,
10.591590105768
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[
2.3200185,
0,
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[
2.3200185,
0,
... | [
[
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0,
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[
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4.640037,
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[
0,
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] | [
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65,
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49,
49,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | mp-1207187 | P4/mmm | Co-In-Tb | 0.006481 | 0 | null | 0.000024 | 2,301.768385 | 52.764626 |
[
[
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[
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[
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[
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[
2.0134449999... | [
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[
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[
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] | [
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65,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-20346 | Pmma | Co-In-Tb | 0.01447 | 0 | null | 0.031639 | 2,657.093866 | 105.832748 |
[
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[
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[
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[
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[
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] | [
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65,
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49,
49,
49,
27,
27
] | [
1,
1,
1
] | alex<agm002206274> | Cmcm | Co-In-Tb | 0.05977 | null | null | 0.000036 | 2,482.846381 | 77.544571 |
[
[
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[
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[
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] | [
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] | [
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1,
1,
1
] | mp-975368 | Fm-3m | Ca-Li-Mg | 0.009371 | 0 | null | 0.00011 | 1,450.052064 | 28.743221 |
[
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[
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[
2.0880... | [
[
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[
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] | [
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66,
21,
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51,
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1,
1,
1
] | alex<agm003311401> | C2/m | Dy-Sb-Sc | 0.092152 | null | null | -0.000001 | 3,472.299398 | 63.720818 |
[
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[
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[
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] | [
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49,
27,
27
] | [
1,
1,
1
] | alex<agm002205523> | Cmmm | Co-In-Tb | 0 | null | null | -0.000033 | 2,784.949499 | 80.90493 |
[
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[
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[
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[
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[
1.872285289... | [
[
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[
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[
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] | [
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65,
65,
65,
65,
65,
49,
49,
27
] | [
1,
1,
1
] | alex<agm002263941> | P-62m | Co-In-Tb | 0.02582 | null | null | 0.000236 | 2,877.660298 | 55.25985 |
[
[
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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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65,
65,
65,
65,
65,
65,
65,
49,
49,
27
] | [
1,
1,
1
] | alex<agm003533537> | C2/m | Co-In-Tb | 0.051069 | null | null | 0.000007 | 2,922.962926 | 62.345818 |
[
[
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[
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[
2.14160401,
0.4... | [
[
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[
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7.30322076,
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[
0,
0,
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] | [
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65,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | alex<agm002206288> | Pmma | Co-In-Tb | 0.09112 | null | null | -0.000094 | 2,319.098176 | 58.886658 |
[
[
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[
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[
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[
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[
3.05952064... | [
[
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[
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] | [
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65,
65,
65,
49,
49,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002265098> | Pnma | Co-In-Tb | 0.046657 | null | null | 0.000007 | 2,649.493103 | 86.995079 |
[
[
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[
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[
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[
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-2.217486084176769,
3.1785178716543143... | [
[
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[
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0,
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[
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] | [
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49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002263500> | I-42m | Co-In-Tb | 0.087273 | null | null | 0.015373 | 2,313.622604 | 90.238655 |
[
[
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[
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[
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[
6.660818238237324,
-2.4505468795913... | [
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[
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[
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0,
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] | [
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65,
65,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | alex<agm002205481> | C2/m | Co-In-Tb | 0.027489 | null | null | -0 | 2,646.323532 | 65.144852 |
[
[
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[
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[
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[
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],
[
9.5644... | [
[
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0,
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[
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[
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] | [
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65,
65,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | alex<agm002263004> | P-62m | Co-In-Tb | 0.059669 | null | null | 0.000923 | 2,646.323532 | 79.61174 |
[
[
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[
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[
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[
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[
1.448719466985582,
5.626... | [
[
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[
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[
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0
]
] | [
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49,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002333005> | F-43m | Co-In-Tb | 0.058275 | null | null | 0.050492 | 2,667.020123 | 140.051163 |
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