pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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[
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[
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... | [
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4.45888908,
0,
2.730282119787543e-16
],
[
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5.482338917388472,
3.6239233055157094e-16
],
[
0,
0,
14.84629614
]
] | [
58,
58,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003330009> | Cmcm | Au-Ce-Ge | 0.056171 | null | null | 0.013754 | 2,045.202103 | 78.909042 |
[
[
-7.267056880941361e-33,
-2.0917671580038111e-16,
3.0477807480726202
],
[
4.145754,
2.6394555529960297,
5.934351595963691
],
[
1.616200397234147e-16,
-2.6394555529960293,
5.93435159596369
],
[
2.072877,
2.309190616740725e-16,
5.580025436452932
],
[
... | [
[
4.145754,
0,
2.538542183076168e-16
],
[
-3.955013378900435e-16,
6.459027013591298,
3.7291209850000016
],
[
3.955013378900435e-16,
-6.459027013591298,
3.729120984999999
]
] | [
62,
62,
62,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | mp-1206857 | P-62m | Ir-Sm-Sn | 0 | 0 | null | 0.000044 | 5,214.165368 | 110.208313 |
[
[
3.4645179899999996,
3.7485897756181563,
6.603785841630976
],
[
1.1548393299999995,
6.985480004381844,
2.5438067166309755
],
[
3.46451799,
0.170566515618156,
5.576151533369025
],
[
1.1548393299999997,
3.407456744381844,
1.5161724083690251
],
[
1.1... | [
[
4.61935732,
0,
2.8285405780279475e-16
],
[
-4.381814732633778e-16,
7.15604652,
4.381814732633778e-16
],
[
0,
0,
8.11995825
]
] | [
62,
62,
62,
62,
50,
50,
50,
50,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002243554> | Pnma | Ir-Sm-Sn | 0.033981 | null | null | -0.000024 | 5,214.165368 | 116.501595 |
[
[
-1.3583646850206454e-16,
2.21837788,
8.328084338799615
],
[
2.21837788,
0,
2.7281239212003867
],
[
-1.3583646850206454e-16,
2.21837788,
1.4505260975198215
],
[
2.21837788,
2.21837788,
5.52810413
],
[
2.21837788,
0,
9.60568216248018
],
... | [
[
4.43675576,
0,
2.716729370041291e-16
],
[
-2.716729370041291e-16,
4.43675576,
2.716729370041291e-16
],
[
0,
0,
11.05620826
]
] | [
62,
62,
50,
50,
50,
50,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002188898> | P4/nmm | Ir-Sm-Sn | 0.064255 | null | null | 0.000172 | 5,625.820563 | 118.663841 |
[
[
3.3225907574999995,
3.200427793226633,
2.467964656785838
],
[
1.1075302525,
1.4525664331890207,
7.872826533871632
],
[
3.322590757499999,
3.876764094716876,
9.08010648929776
],
[
1.1075302525,
0.7762301316987775,
1.2606847013597093
],
[
3.3225907... | [
[
4.43012101,
0,
2.7126667573659697e-16
],
[
-2.8491372429155227e-16,
4.652994226415654,
-0.43802205934253124
],
[
0,
0,
10.77881325
]
] | [
62,
62,
50,
50,
50,
50,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm003399189> | P2_1/m | Ir-Sm-Sn | 0.079555 | null | null | 0.000354 | 5,625.820563 | 119.830864 |
[
[
-0.1757403445237221,
1.4145100216708895,
5.681536918387382
],
[
3.024442956846138,
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3.2033357316126168
],
[
4.438064484568234,
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4.393740572048485e-17
],
[
0,
0,
0
],
[
4.079255165507421,
3.62226330754445... | [
[
1.7724308467829104,
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3.548353657443589
],
[
7.103698122353558,
0,
-3.548353657443589
],
[
-1.7724308467829104,
6.879027250047922,
5.336518992556411
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
50,
50,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm003477528> | I4/mcm | Ir-Sm-Sn | 0.053936 | null | null | 0.000044 | 4,796.122696 | 72.341461 |
[
[
-4.110934138864997,
5.058120862920954,
0.43510456163652
],
[
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2.6817822807529135
],
[
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2.0631822201001278,
2.623550826681472
],
[
-2.511758432238833,
-2.0631822201001278,
0.4933360157079616
],
... | [
[
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-3.500808431286159
],
[
0,
0,
8.70445064
],
[
-4.549720363392362,
7.121303083021082,
-2.086755366324407
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
50,
50,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm003502381> | Immm | Ir-Sm-Sn | 0.08465 | null | null | 0.000156 | 4,614.646653 | 71.897316 |
[
[
0.0026685207627304684,
0.8025806266728782,
1.855762395
],
[
2.251206098169137,
4.703911384109556,
5.5672871850000005
],
[
0.010729793448072601,
3.9394465850054736,
0.32319631257138515
],
[
0.010729793448072601,
3.9394465850054736,
3.3883284774286158
],... | [
[
4.48079153,
0,
2.743693502430536e-16
],
[
-2.226916911068133,
5.506492010782434,
3.637047043118518e-16
],
[
0,
0,
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]
] | [
62,
62,
50,
50,
50,
50,
77,
77
] | [
1,
1,
1
] | alex<agm002243245> | Cmcm | Ir-Sm-Sn | 0.023234 | null | null | -0.000037 | 4,474.441592 | 92.487907 |
[
[
0.8819839738614275,
3.4858391582993984,
6.0439552624110835
],
[
3.708685347180446,
1.448115772060684,
4.910211778437607
],
[
1.944717405208746,
1.448115772060684,
0.8440799984376071
],
[
-0.8819839681102728,
3.4858391582993984,
1.977823482411083
],
[... | [
[
5.65340275,
0,
3.461710791039172e-16
],
[
-2.8267013709298268,
4.933954930360082,
-1.2442282991513105
],
[
0,
0,
8.13226356
]
] | [
62,
62,
62,
62,
50,
50,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002357776> | C2/c | Ir-Sm-Sn | 0.001625 | null | null | -0 | 5,747.884468 | 111.169022 |
[
[
2.28700383,
2.312405192363066,
-0.3771908771737242
],
[
-2.321556078147616e-16,
3.7913887984094243,
8.50612661075954
],
[
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0.8334215863167074,
5.044774084893011
],
[
2.28700383,
1.2772452147352584,
7.765107116920529
],
[
2... | [
[
4.57400766,
0,
2.8007719200472376e-16
],
[
-2.8318796171591485e-16,
4.624810384726132,
-0.7543817543474487
],
[
0,
0,
14.30528245
]
] | [
62,
62,
62,
50,
50,
50,
50,
50,
50,
50,
77,
77
] | [
1,
1,
1
] | alex<agm002320625> | Cmmm | Ir-Sm-Sn | 0.070588 | null | null | 0.000048 | 3,736.159123 | 65.534859 |
[
[
5.142508302545939,
1.8599465367530683,
8.189402285595065
],
[
4.1337748781013595,
1.3896259334256036,
2.3539571851740533
],
[
1.4334768331028043,
3.726180371063422,
3.9655349868954985
],
[
2.4422102575473836,
4.196500974390887,
9.80098008731651
],
[
... | [
[
4.43941403133099,
0,
1.0083969943786304
],
[
2.136571104317753,
5.586126907816491,
0.870199928111933
],
[
0,
0,
10.27634035
]
] | [
62,
62,
62,
62,
50,
50,
50,
50,
77,
77
] | [
1,
1,
1
] | alex<agm002357669> | C2/m | Ir-Sm-Sn | 0.026032 | null | null | 0.000234 | 4,191.482658 | 74.310707 |
[
[
4.0083943049999995,
-1.7662904134938765e-16,
5.896241454154155
],
[
1.336131435,
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1.888204465845845
],
[
4.0083943049999995,
5.106294886144398,
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],
[
1.3361314349999998,
1.635233034961728,
6.840343687077078
],
... | [
[
5.34452574,
0,
3.2725781702258194e-16
],
[
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6.741527921106126,
3.892222960000001
],
[
4.127995294972564e-16,
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3.8922229599999985
]
] | [
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73,
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
31,
31,
31,
31,
5,
5
] | [
1,
1,
1
] | mp-1208348 | P6_3/mcm | B-Ga-Ta | 0 | 0 | null | null | 4,233.760189 | 170.92421 |
[
[
-2.374754831156569e-16,
3.8782689552774987,
1.1171918031449233
],
[
-1.3402932915157039e-16,
2.1888650547225015,
4.949942206855077
],
[
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1.117191803144923,
2.1888650547225015
],
[
-3.030965439794728e-16,
4.949942206855077,
3.8782689... | [
[
5.03066757,
0,
3.080395468587447e-16
],
[
-3.715048122672273e-16,
6.06713401,
3.715048122672273e-16
],
[
0,
0,
6.06713401
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
5,
5
] | [
1,
1,
1
] | alex<agm003744827> | P4/mcc | B-Ga-Ta | 0 | null | null | -0.000068 | 4,510.978336 | 200.154495 |
[
[
2.026448663761714,
5.154267665216904,
5.566342970506388
],
[
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1.4801472574215253,
4.665939802743937
],
[
2.0264486643664648,
2.6370410071002954,
9.050744177568806
],
[
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3.997373915538134,
1.1815385956815194
... | [
[
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0,
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],
[
-2.0264486665938843,
6.634414922638429,
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],
[
0,
0,
12.05386479
]
] | [
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57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182956> | C2/m | La-S | 0.023283 | null | null | 0.000046 | 2,587.089714 | 57.062023 |
[
[
2.777797362585795e-16,
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2.6191421986482006
],
[
6.592309981920559e-33,
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],
[
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],
[
1.880773965,
1.7430341740283837,
1.006341249582004... | [
[
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0,
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],
[
-4.529385377711843e-16,
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4.270687465000002
],
[
4.529385377711843e-16,
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4.270687464999998
]
] | [
69,
69,
69,
69,
69,
69,
49,
49,
26
] | [
1,
1,
1
] | alex<agm002272729> | P-62m | Fe-In-Tm | 0.029037 | null | null | 0.000509 | 2,832.476502 | 66.768059 |
[
[
-3.697728749932395,
4.813638592133541,
0.1539519609120029
],
[
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],
[
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2.361086111006327
],
[
-2.532261671595398,
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],
... | [
[
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],
[
0,
0,
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],
[
-4.10408604213893,
6.77981458523883,
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]
] | [
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69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
49,
49,
26,
26,
26,
26
] | [
1,
1,
1
] | alex<agm003502791> | Immm | Fe-In-Tm | 0.004078 | null | null | 0.005286 | 2,845.045223 | 33.806904 |
[
[
1.3124182994102289e-15,
6.174328916689296,
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],
[
9.892760570926615e-16,
9.261493375033943,
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[
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2.520659219657096e-8
],
[
-1.4571258602604524,
3.6023362621966957,
2.5... | [
[
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],
[
1.4553032820890637,
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],
[
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4.1162192777928635,
0
]
] | [
69,
49,
26,
26,
26,
26
] | [
1,
1,
1
] | alex<agm002272185> | F-43m | Fe-In-Tm | 0.060037 | null | null | 0.084485 | 2,102.142262 | 121.403671 |
[
[
-2.647967357708121,
-1.621489814929152,
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[
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[
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],
[
-6.167373269802398,
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]... | [
[
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],
[
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0,
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],
[
0,
0,
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]
] | [
69,
69,
69,
49,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | alex<agm003587312> | R3m | Fe-In-Tm | 0.03281 | null | null | 0.0782 | 2,270.902415 | 121.894531 |
[
[
1.783908945,
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[
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[
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],
[
1.783908945,
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],
[
-2.08514... | [
[
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0,
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],
[
-4.665994331565268e-16,
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],
[
0,
0,
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]
] | [
69,
69,
69,
69,
49,
49,
49,
49,
49,
26,
26
] | [
1,
1,
1
] | alex<agm002211385> | P2/m | Fe-In-Tm | 0.054493 | null | null | 0.010655 | 2,496.722849 | 57.052425 |
[
[
-7.725751228752482e-17,
1.261710925,
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],
[
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],
[
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],
[
1.9921619,
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],
[
-2.3177253686257446e-... | [
[
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0,
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],
[
-3.0903004915009926e-16,
5.0468437,
3.0903004915009926e-16
],
[
0,
0,
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]
] | [
69,
69,
49,
49,
26,
26,
26,
26
] | [
1,
1,
1
] | alex<agm002211411> | Pmma | Fe-In-Tm | 0 | null | null | 0.052942 | 2,300.457635 | 99.855423 |
[
[
0,
0,
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],
[
0,
0,
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[
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1.69804721,
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],
[
1.69804721,
1.69804721,
2.0795080805275933e-16
]
] | [
[
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0,
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],
[
-2.0795080805275933e-16,
3.39609442,
2.0795080805275933e-16
],
[
0,
0,
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]
] | [
69,
69,
49,
26
] | [
1,
1,
1
] | alex<agm001154345> | P4/mmm | Fe-In-Tm | 0.075005 | null | null | 0.011676 | 2,664.950579 | 52.723148 |
[
[
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],
[
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[
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[
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1,
1
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1,
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] | mp-1215707 | I422 | Cr-Sb-Zr | 0.020622 | 0 | null | 0.003252 | 2,959.199735 | 107.43129 |
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[
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1,
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[
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1,
1,
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] | alex<agm002145632> | P-62m | Cr-Sb-Zr | 0.022206 | null | null | 0.00095 | 2,923.671924 | 115.984436 |
[
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[
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[
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] | mp-1208551 | P6_3/mmc | P-Tb-Zn | 0 | 0.2365 | null | 0 | 2,989.23734 | 75.665749 |
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[
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1.1548225700188... | [
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1,
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] | mp-1206451 | P6_3/mmc | Co-I-Nd | 0 | 0 | null | null | 3,416.154724 | 52.33551 |
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[
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] | [
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53
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] | alex<agm002263922> | P-3m1 | Co-I-Nd | 0.017164 | null | null | 0.002487 | 3,682.175582 | 26.503195 |
[
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53
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[
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53
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[
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] | [
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53
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[
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[
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1.5841675778465498... | [
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53
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[
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[
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... | [
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1,
1
] | mp-1207551 | I4_1/a | Mo-O-Yb | 0 | 3.3624 | null | -0 | 3,234.165902 | 74.962418 |
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... | [
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1,
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] | mp-1207582 | Pnma | Cr-O-Yb | 0 | 0 | null | 0.037492 | 2,833.36969 | 172.53093 |
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[
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24,
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] | alex<agm002297805> | Cmcm | Cr-O-Yb | 0.014891 | null | null | 0.038352 | 2,833.36969 | 160.789185 |
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[
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[
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1,
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] | mp-19023 | I4_1/amd | Cr-O-Yb | 0 | 2.3346 | null | -0 | 2,704.206499 | 59.933205 |
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[
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] | [
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] | alex<agm002298012> | Cmmm | Cr-O-Yb | 0.032788 | null | null | 0.03891 | 2,919.878456 | 131.928955 |
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[
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[
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[
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] | [
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60,
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81
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1,
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] | alex<agm002343876> | P6_3/mmc | Mg-Nd-Tl | 0.063139 | null | null | 0.000061 | 4,793.909613 | 35.852753 |
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] | [
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12,
81
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1,
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] | alex<agm001271586> | P-6m2 | Mg-Nd-Tl | 0.095443 | null | null | -0 | 4,793.909613 | 36.509544 |
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[
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] | [
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60,
12,
81
] | [
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1,
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] | alex<agm001146913> | P4/mmm | Mg-Nd-Tl | 0.042865 | null | null | 0.000671 | 4,321.469557 | 40.72192 |
[
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[
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] | [
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81
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] | mp-975184 | Fm-3m | Mg-Nd-Tl | 0.045329 | 0 | null | 0.000022 | 5,397.907827 | 39.082623 |
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] | [
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] | alex<agm001214363> | P4/mmm | Mg-Nd-Tl | 0.014882 | null | null | -0.000037 | 5,397.907827 | 38.433388 |
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[
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] | [
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] | mp-1024948 | Imma | Lu-Zn | 0 | 0 | null | null | 2,586.627532 | 77.589287 |
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[
-3.1375868085356275,
-2.0428445763093173,
-4.9963646233541
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[
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],
[
-1.4494613141718333,
-0.9437266169563204,
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]
] | [
[
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[
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0,
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[
0,
0,
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] | [
60,
12,
81,
81
] | [
1,
1,
1
] | alex<agm001963225> | R-3m | Mg-Nd-Tl | 0.06615 | null | null | -0.000098 | 5,397.907827 | 40.205158 |
[
[
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[
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1.86023077,
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[
0,
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[
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[
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[
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3.72046154,
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[
0,
0,
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] | [
60,
12,
81,
81
] | [
1,
1,
1
] | alex<agm001146914> | P4/mmm | Mg-Nd-Tl | 0.082333 | null | null | -0.000001 | 5,397.907827 | 34.961231 |
[
[
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[
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[
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[
-3.237631894718449,
0.9192485639759893,
-2.739667182224214... | [
[
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[
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[
0.8842712971375148,
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] | [
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60,
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12,
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81,
81,
81
] | [
1,
1,
1
] | alex<agm003381689> | Immm | Mg-Nd-Tl | 0.031829 | null | null | 0.000055 | 4,975.235536 | 36.388676 |
[
[
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[
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[
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[
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[
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60,
60,
60,
60,
60,
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12,
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81
] | [
1,
1,
1
] | alex<agm003714780> | C2/m | Mg-Nd-Tl | 0.058841 | null | null | 0.000323 | 4,055.090055 | 41.606174 |
[
[
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[
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[
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[
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[
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[
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1.938377095,
2.07076299328... | [
[
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[
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] | [
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60,
60,
12,
81,
81
] | [
1,
1,
1
] | alex<agm003419206> | P4/mmm | Mg-Nd-Tl | 0.038444 | null | null | 0.001251 | 4,632.244303 | 41.097488 |
[
[
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[
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[
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... | [
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60,
60,
12,
12,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003340045> | C2/m | Mg-Nd-Tl | 0.067525 | null | null | 0.000107 | 5,142.720607 | 37.474148 |
[
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[
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[
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[
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[
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[
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... | [
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] | [
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60,
60,
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] | [
1,
1,
1
] | alex<agm003439066> | P4/mmm | Mg-Nd-Tl | 0.04881 | null | null | 0.0024 | 3,929.08155 | 37.470329 |
[
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[
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[
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[
1.9433665049999997,
1.9... | [
[
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0,
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[
-2.379937569918429e-16,
3.88673301,
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[
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] | [
60,
60,
60,
60,
60,
12,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003648047> | P4/mmm | Mg-Nd-Tl | 0.029844 | null | null | -0.000001 | 4,837.898985 | 37.199966 |
[
[
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[
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2.237140045
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[
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1.2916134071956418,
2.237140045
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] | [
[
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[
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[
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-3.8748402215869246,
2.237140044999999
]
] | [
71,
30,
30
] | [
1,
1,
1
] | alex<agm003283460> | P6/mmm | Lu-Zn | 0.008006 | null | null | 0.000054 | 2,586.627532 | 75.481041 |
[
[
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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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] | [
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
81
] | [
1,
1,
1
] | alex<agm003532526> | C2/m | Mg-Nd-Tl | 0.063036 | null | null | 0.000601 | 3,504.083716 | 40.582367 |
[
[
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[
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[
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3.58367517
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[
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[
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1.6688557422910657,
4... | [
[
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[
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0,
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[
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] | [
60,
12,
12,
81,
81
] | [
1,
1,
1
] | alex<agm003398371> | I4/mmm | Mg-Nd-Tl | 0.092635 | null | null | 0 | 5,200.035537 | 43.304691 |
[
[
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[
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[
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[
2.6022781749999995,
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3.8146851216124... | [
[
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[
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10.50470365,
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[
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] | [
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60,
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60,
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12,
12,
81,
81
] | [
1,
1,
1
] | alex<agm003490973> | P4_2/mnm | Mg-Nd-Tl | 0.085385 | null | null | 0.000948 | 3,608.310259 | 42.008141 |
[
[
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[
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[
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[
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[
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[
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1.861908305,
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[
1.8619083049999998,
1.8... | [
[
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0,
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[
-2.280180046024124e-16,
3.72381661,
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[
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] | [
60,
12,
12,
12,
12,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003648049> | P4/mmm | Mg-Nd-Tl | 0.089343 | null | null | 0.001953 | 5,650.102048 | 36.287075 |
[
[
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[
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[
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[
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[
... | [
[
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[
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[
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] | [
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60,
12,
12,
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12,
12,
12,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003335948> | Cmce | Mg-Nd-Tl | 0.074427 | null | null | -0.000001 | 5,296.932003 | 37.148888 |
[
[
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-2.7837872387633524,
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[
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[
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[
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[
5.1... | [
[
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0,
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[
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[
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] | [
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60,
60,
60,
60,
12,
12,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003567785> | P6_3/mcm | Mg-Nd-Tl | 0.019511 | null | null | 0.002038 | 4,587.869938 | 43.284248 |
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