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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2.520522195661... | [
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[
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3... | [
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[
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[
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1,
1,
1
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[
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[
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[
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3.7008... | [
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82
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[
[
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[
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[
[
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82
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[
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[
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82
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[
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[
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[
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82
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[
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[
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[
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82
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[
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[
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82,
82
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[
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[
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82
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[
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[
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[
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82,
82
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1,
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] | alex<agm003538584> | R-3m | Ag-Ca-Pb | 0.052322 | null | null | 0 | 1,519.110908 | 51.01487 |
[
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[
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13
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] | alex<agm003341782> | C2/m | Al-Li-Mg | 0.088041 | null | null | -0.000112 | 1,410.248969 | 38.642349 |
[
[
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[
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[
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] | [
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82
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1,
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] | alex<agm003166749> | I-4m2 | Ag-Ca-Pb | 0.075274 | null | null | 0 | 1,701.891966 | 44.731308 |
[
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[
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[
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1.84587... | [
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[
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] | [
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] | alex<agm003643839> | P4/mmm | Ag-Ca-Pb | 0.009759 | null | null | -0.000003 | 1,522.659472 | 32.975262 |
[
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[
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[
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[
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] | [
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] | alex<agm003391556> | C2/m | Ag-Ca-Pb | 0.022524 | null | null | 0 | 1,688.460523 | 34.41468 |
[
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] | [
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82
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] | alex<agm003391555> | C2/c | Ag-Ca-Pb | 0.008513 | null | null | -0.00005 | 1,580.673769 | 33.171421 |
[
[
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[
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[
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[
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] | [
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] | alex<agm002140804> | P4/mbm | Ag-Ca-Pb | 0.035306 | null | null | 0 | 1,580.673769 | 36.936066 |
[
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[
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[
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82,
82
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] | alex<agm003412837> | Fmmm | Ag-Ca-Pb | 0.051159 | null | null | 0.00002 | 1,548.774896 | 40.94997 |
[
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[
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1... | [
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] | [
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] | alex<agm003643840> | P4/mmm | Ag-Ca-Pb | 0.004469 | null | null | 0.000001 | 1,709.182942 | 31.328356 |
[
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[
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[
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[
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[
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[
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46
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1,
1
] | alex<agm001219203> | P4/mmm | Cd-Er-Pd | 0.061477 | null | null | 0.000057 | 3,676.70331 | 64.143959 |
[
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[
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[
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] | alex<agm002234784> | P-62m | Cd-Er-Pd | 0.00938 | null | null | -0.000077 | 3,926.538372 | 88.01561 |
[
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4.7660... | [
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] | alex<agm003641589> | P4/mmm | Cd-Er-Pd | 0.062725 | null | null | 0.001188 | 4,930.882488 | 105.742378 |
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] | alex<agm003366858> | P2/m | Cd-Er-Pd | 0.034092 | null | null | 0.000169 | 3,121.619454 | 58.411015 |
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] | alex<agm002342643> | P6/mmm | Al-Li-Mg | 0.082014 | null | null | -0.00029 | 1,072.275234 | 57.797508 |
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[
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46,
46
] | [
1,
1,
1
] | alex<agm002307547> | P4/mmm | Cd-Er-Pd | 0.027724 | null | null | 0.000241 | 4,116.381791 | 82.333618 |
[
[
-1.2239547341940986,
-1.7927993912790547,
-7.294192741735137
],
[
-2.2071157734871742,
1.7927993912790552,
-2.641723691122782
],
[
-1.7155352538406363,
-6.568502236490169e-34,
0.2878642735710406
],
[
-0.9620679721738205,
1.1036483998817037,
-5.7334710959... | [
[
-3.4310705076812726,
0,
0.5757285471420812
],
[
-0.19040732751968786,
4.746792356303588,
-1.1347378363331093
],
[
0.19040732751968786,
-4.746792356303588,
-9.376907143666891
]
] | [
68,
68,
68,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003328424> | Immm | Cd-Er-Pd | 0.088691 | null | null | 0.000426 | 4,208.843926 | 76.463982 |
[
[
0,
0,
0
],
[
-2.3778995449999996,
1.372880942411638,
-1.9092700818917396
],
[
-2.377899545,
-1.3728809424116388,
-3.822497548108261
],
[
0,
0,
-2.865883815
],
[
-2.3778995449999996,
1.372880942411638,
-4.728097173685289
],
[
-2.37... | [
[
-2.3778995450000004,
-4.1186428272349165,
-5.824174132956396e-16
],
[
-2.3778995449999996,
4.1186428272349165,
2.912087066478198e-16
],
[
0,
0,
-5.73176763
]
] | [
68,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003434045> | P-3m1 | Cd-Er-Pd | 0.015951 | null | null | -0.000481 | 4,730.293207 | 103.576027 |
[
[
2.15496148,
0,
1.3195333393839213e-16
],
[
2.15496148,
0,
5.47642554
],
[
2.154961479474991,
3.7665485925947997,
8.21463831
],
[
-4.826997391140589e-10,
3.463013407733649,
2.7382127700000005
],
[
2.154961479258427,
5.320236266545345,
0.55... | [
[
4.30992296,
0,
2.6390666787678427e-16
],
[
-2.1549614810077085,
7.229562000328449,
4.619306432811519e-16
],
[
0,
0,
10.95285108
]
] | [
20,
20,
81,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1205521 | Cmcm | Br-Ca-Tl | 0 | 3.7234 | null | null | 6,284.157449 | 16.39267 |
[
[
2.190076725,
0,
4.878858565
],
[
0,
0,
0
],
[
7.224829309910738e-10,
3.6146792682507374,
2.618789841900478
],
[
2.1900767260543827,
5.275219558554136,
7.153419589857801
],
[
2.190076725568727,
2.845416764989893,
4.792972573700574
],
[... | [
[
4.38015345,
0,
2.682070451158368e-16
],
[
-2.190076723223134,
8.889898826804874,
0.014492301758279256
],
[
0,
0,
9.75771713
]
] | [
20,
20,
81,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002260005> | C2/m | Br-Ca-Tl | 0.023844 | null | null | 0.000027 | 6,284.157449 | 15.320819 |
[
[
0,
0,
0
],
[
2.14706516,
0,
3.774983015
],
[
-3.255491306358984e-16,
5.316620773639524,
4.982266936734511
],
[
2.14706516,
1.6071034039363477,
6.363894578445723
],
[
2.1470651599999995,
5.377569870795629,
1.0137461247840822
],
[
-... | [
[
4.29413032,
0,
2.6293964757548e-16
],
[
-4.2768788844952884e-16,
6.984673274731977,
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],
[
0,
0,
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]
] | [
20,
81,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003750694> | P2/m | Br-Ca-Tl | 0.073979 | null | null | -0 | 6,371.394222 | 10.947828 |
[
[
0,
0,
0
],
[
5.203572477637666,
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],
[
2.480067943833952,
1.7060374665686362,
2.4802530510284786
],
[
2.2615950525075967,
7.372767657252089,
4.4547292564978145
],
[
5.921083338568732,
5.770258710438763,
... | [
[
6.8762041307829005,
0,
0.8682489642318321
],
[
0.807436290688717,
8.12274438255589,
2.0126494837618365
],
[
0,
0,
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] | [
20,
81,
81,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003524344> | C2/m | Br-Ca-Tl | 0.012955 | null | null | 0.000029 | 6,550.826201 | 5.941755 |
[
[
-5.692376639779417e-16,
3.3169358001754174,
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],
[
0,
0,
0
],
[
-1.5636185569060002e-8,
8.291132224258902,
-2.708266675647038e-8
],
[
-0.7812401710874753,
6.081451377639544,
-1.3531476692373086
],
[
1.5624802952663943,
6.0... | [
[
1.5636185313763102,
4.422581066900557,
2.7082667400000004
],
[
1.5636185313763102,
4.422581066900557,
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],
[
-3.12723706275262,
4.422581066900557,
0
]
] | [
3,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003199267> | F-43m | Al-Li-Mg | 0.07482 | null | null | 0 | 1,072.275234 | 67.049973 |
[
[
0,
0,
0
],
[
2.3893947722886146,
4.730701093830681,
8.385646591485472
],
[
3.362631678241511,
2.0569205120715237,
4.625951744798597
],
[
0.6659390513040782,
1.1929686846539669,
6.235460665984083
],
[
5.086087399226048,
5.594652921248238,
... | [
[
4.273730737652648,
0,
1.1063005500599887
],
[
1.4782957128774776,
6.7876216059022045,
3.097259446224079
],
[
0,
0,
8.80803834
]
] | [
20,
81,
81,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003446365> | C2/m | Br-Ca-Tl | 0.023907 | null | null | -0 | 6,405.598804 | 20.097551 |
[
[
0,
0,
0
],
[
3.6711198286097106,
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2.1068669443201475
],
[
1.745461641775493,
1.9380611632204157,
5.404956972256859
],
[
4.579544591549885,
-0.9293980619384009,
4.919874575285727
],
[
0.8370368788353196,
0.9293980619384025,... | [
[
0.5648867858733595,
-5.387045363134229,
1.7492156234229932
],
[
5.4165814703852035,
0,
-1.7492156234229932
],
[
-0.5648867858733595,
5.387045363134229,
7.511823916577008
]
] | [
20,
81,
81,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm001078104> | I4/mmm | Br-Ca-Tl | 0.050814 | null | null | 0.000019 | 6,405.598804 | 8.314475 |
[
[
2.9580977627532006,
4.541200054873756,
11.141166375000001
],
[
-1.4629823046974205e-9,
2.95695827130616,
3.7137221250000003
],
[
2.9580977623618017,
5.332288150329706,
6.412434526458796
],
[
2.9580977623618017,
5.332288150329706,
1.0150097235412057
],
... | [
[
5.91619553,
0,
3.6226249594721895e-16
],
[
-2.958097768709783,
7.498158326179916,
4.935673040896843e-16
],
[
0,
0,
14.8548885
]
] | [
20,
20,
81,
81,
81,
81,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003472827> | Cmcm | Br-Ca-Tl | 0.078576 | null | null | 0.00001 | 6,452.164435 | 9.740129 |
[
[
-1.2022259686101804e-16,
1.963384005,
6.663583745319453
],
[
-1.2022259686101804e-16,
1.963384005,
1.9146189946805467
],
[
1.889035105,
0,
1.1567003974076173e-16
],
[
1.8890351049999998,
1.963384005,
4.28910137
]
] | [
[
3.77807021,
0,
2.3134007948152345e-16
],
[
-2.404451937220361e-16,
3.92676801,
2.404451937220361e-16
],
[
0,
0,
8.57820274
]
] | [
20,
20,
81,
35
] | [
1,
1,
1
] | alex<agm003172859> | Pmmm | Br-Ca-Tl | 0.090202 | null | null | 0.000019 | 5,487.995115 | 24.57803 |
[
[
-4.452016661930768,
-3.372901468630694,
2.016772943440675
],
[
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-3.372901468630694,
1.2386393653141714
],
[
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-1.9704220547623026,
-0.61303416690681
],
[
-6.348304186896018,
-4.7753808824990855,
3.868446475661656
],
... | [
[
-4.452016661844064,
0,
-1.5562671562530086
],
[
-2.22600833109544,
-6.745802937261388,
-0.7781335787391364
],
[
-4.452016661844064,
0,
5.589813043746991
]
] | [
22,
22,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1189475 | I4/mcm | Si-Ti-V | 0.080353 | 0 | null | 0.000112 | 2,541.455151 | 187.967239 |
[
[
3.7056397499999996,
-2.055532977342942e-17,
1.7963906674280001
],
[
3.7056397499999996,
1.5557199531139314,
6.439252506286
],
[
3.7056397499999996,
-1.55571995311393,
6.439252506286
],
[
1.23521325,
6.622945457838973e-17,
5.541057172572001
],
[
1... | [
[
4.940853,
0,
3.0253999057537984e-16
],
[
-3.890957747269777e-16,
6.354416228383258,
3.6687239200000015
],
[
3.890957747269777e-16,
-6.354416228383258,
3.668723919999999
]
] | [
22,
22,
22,
22,
22,
22,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1217138 | P6_3/mcm | Si-Ti-V | 0 | 0 | null | -0.000015 | 2,002.848604 | 163.687134 |
[
[
1.7502776049999997,
4.345213662513369,
1.1133752975133688
],
[
1.7502776049999997,
5.350301432486632,
4.345213662513369
],
[
1.7502776049999997,
2.1184630674866316,
5.350301432486632
],
[
1.750277605,
1.1133752975133684,
2.118463067486632
],
[
0,... | [
[
3.50055521,
0,
2.1434718665825454e-16
],
[
-3.957860509058866e-16,
6.46367673,
3.957860509058866e-16
],
[
0,
0,
6.46367673
]
] | [
22,
22,
22,
22,
23,
23,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003019040> | P4/mbm | Si-Ti-V | 0.047815 | null | null | 0.000076 | 1,885.891549 | 155.666077 |
[
[
0,
0,
0
],
[
-1.9952132104183849e-16,
3.25843045,
3.25843045
],
[
1.6217574999999997,
4.366779115875209,
1.1083486658752093
],
[
1.6217574999999997,
5.4085122341247915,
4.366779115875209
],
[
1.6217574999999997,
2.150081784124791,
5.40851... | [
[
3.243515,
0,
1.9860801313682135e-16
],
[
-3.9904264208367697e-16,
6.5168609,
3.9904264208367697e-16
],
[
0,
0,
6.5168609
]
] | [
22,
22,
23,
23,
23,
23,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003019041> | P4/mbm | Si-Ti-V | 0.054477 | null | null | -0 | 2,326.913719 | 159.539047 |
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