microsoft/msr-acc-tae25 · Datasets at Hugging Face

00b24765e9fc6e4cde4b38d2685aa4f049cd3e3e

BeH3LiNOP

[ "Li", "P", "Be", "N", "O", "H", "H", "H" ]

[ 3, 15, 4, 7, 8, 1, 1, 1 ]

[ [ 1.20685921, 2.5029511, 2.43990166 ], [ 2.05318539, -0.54652725, -0.39650005 ], [ -1.03374959, -2.56272477, 0.86551528 ], [ -0.67482018, 1.73987486, -0.62819242 ], [ -2.86897711, -0.03565977, -0.26361722 ], [ -2.24346029, -4.46...

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0.086612

0.022605

0.032572

0.830035

0.829165

0.821803

0.830245

0.822337

0.821723

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0.815107

0.807744

0.816187

0.808279

0.807665

0.769

0.829927

0.835046

0.823035

0.829886

null

1.385463

1.254349

0.827362

0.825375

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0.820953

0.827337

0.82535

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0.827266

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0.771777

0.791383

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0.838266

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0.819936

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0.812637

0.819895

0.815264

0.812607

0.483471

0.02642

0.301235

0.004845

00b2be37565b11df6a477bbd7b59cfc3e3d17c40

Al2BH2N

[ "N", "B", "Al", "Al", "H", "H" ]

[ 7, 5, 13, 13, 1, 1 ]

[ [ 4.26774985, 0.00056483, 0.00000443 ], [ 1.65084801, 0.00052755, -0.00001203 ], [ -1.64224381, -2.29749503, -0.00000227 ], [ -1.64343503, 2.29694426, 0.00000447 ], [ 5.3165813, 0.0006973, -1.59161735 ], [ 5.31657722, 0.00043694...

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0.049122

0.031614

0.04026

0.664869

0.667799

0.66322

0.664777

0.666787

0.66269

0.654508

0.657438

0.652859

0.654416

0.656426

0.652328

0.641879

0.679827

0.691547

0.681156

0.679625

0.68859

0.679486

1.105312

0.906236

0.670432

0.6727

0.67156

0.670298

0.672306

0.671102

0.67042

0.672689

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0.65601

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0.644753

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0.653042

0.666277

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0.665517

0.673346

0.665154

0.660456

0.643425

0.64978

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0.651766

0.681021

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0.684395

0.679597

0.65561

0.657607

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0.653726

0.65447

0.656697

0.65331

0.654328

0.657843

0.653046

0.431963

0.02668

0.204056

0.003578

00b31e3346ffd5ef25d3e20c8ad180e2053fcce4

BeCH3PSi

[ "Be", "C", "P", "Si", "H", "H", "H" ]

[ 4, 6, 15, 14, 1, 1, 1 ]

[ [ 0.39283645, 2.8088648, 0.00043637 ], [ 3.10667012, 1.2432981, -0.00023481 ], [ 0.89556174, -1.65946604, 0.0000939 ], [ -2.57799055, 0.35020553, -0.00010546 ], [ 4.28679766, 1.16471729, 1.67986232 ], [ 4.28602027, 1.16501132, ...

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0.0799

0.024331

0.02996

0.829244

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0.816903

0.825074

0.814898

0.805786

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0.802557

0.810728

0.779098

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1.171349

1.011616

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0.781654

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0.821378

0.78168

0.80429

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0.843739

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0.851057

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0.822873

0.574053

0.024482

0.218635

0.004177

00b4cda11a54b0eb9b82a5e0c17e6b447be3be66

AlCClH4S

[ "C", "Al", "S", "Cl", "H", "H", "H", "H" ]

[ 6, 13, 16, 17, 1, 1, 1, 1 ]

[ [ 4.59098948, 0.52416877, 1.2409062 ], [ 1.91127288, -0.32363437, -1.12822765 ], [ -1.69744276, -2.07572386, 0.38561584 ], [ -2.00530577, 1.91432945, 0.06234369 ], [ 5.37091871, 2.3914317, 0.82605076 ], [ 6.15338553, -0.82110794...

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0.073341

0.011817

0.018855

0.930805

0.925472

0.929262

0.930673

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0.917428

0.912095

0.915885

0.917296

0.902594

0.914781

0.884448

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0.951224

0.941628

0.947884

1.414142

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0.901558

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0.928198

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0.922302

0.934276

0.700668

0.017663

0.218417

0.001453

00b69e27c659676b773d4d2e6ccc4ae18f8bd9ce

BC4H5

[ "B", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 5, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ [ 1.15609816, 1.80212207, 0.0928277 ], [ -1.40672064, 1.63531392, -0.20671245 ], [ -2.41924907, -0.90068162, 0.51961284 ], [ 0.0603664, -1.10232259, -0.84922357 ], [ 2.6458528, -0.68162741, 0.38510469 ], [ -4.08283403, -1.634173...

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1

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[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 3, 4 ] ]

0.069865

0.017356

0.022731

1.575324

1.59227

1.572795

1.575177

1.586862

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1.579485

1.56001

1.562392

1.574077

1.559654

1.545299

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1.624817

1.59319

1.595512

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2.216057

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1.581925

1.599179

1.579908

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1.59613

1.579512

1.163113

0.035748

0.373783

0.009487

00b6befedd66515c422e63cb3948a9434bf0a08b

AlBH4NP

[ "B", "N", "P", "Al", "H", "H", "H", "H" ]

[ 5, 7, 15, 13, 1, 1, 1, 1 ]

[ [ 1.33383101, 2.80163738, 0.02494152 ], [ -1.22500306, 2.12902491, -0.06196525 ], [ -2.08785151, -1.15236393, 0.10801829 ], [ 2.43246812, -1.0568117, -0.00508381 ], [ 2.00238266, 4.95029458, 0.08509795 ], [ -2.64669321, 3.414792...

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0.091114

0.015455

0.021087

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0.93609

0.934426

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1.450745

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0.948081

0.660186

0.019779

0.258033

0.002674

00b87385e721da94abe1130831577752b454221b

AlH4NNaP

[ "P", "Al", "Na", "N", "H", "H", "H", "H" ]

[ 15, 13, 11, 7, 1, 1, 1, 1 ]

[ [ 4.5920172, 0.18851381, 0.14086311 ], [ 0.14778993, 0.18887666, -0.062889 ], [ -5.24854736, 0.79120371, 0.03080259 ], [ -2.28833146, -2.00158262, -0.00023931 ], [ 4.8574305, -2.02361294, -1.35379501 ], [ 4.84929144, 1.86206732,...

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0.124069

0.015371

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0.807062

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0.803129

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0.800454

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0.794942

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0.822631

1.387315

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0.537012

0.017642

0.260558

-0.000551

00b92ba3892932f8de5a22262bcb6f8c2d07546a

BBeCH6NS

[ "B", "S", "N", "Be", "C", "H", "H", "H", "H", "H", "H" ]

[ 5, 16, 7, 4, 6, 1, 1, 1, 1, 1, 1 ]

[ [ 1.44246917, 2.07735054, 1.08245795 ], [ 0.66732771, -1.57136693, 0.30705087 ], [ 2.16852753, 0.87969104, -1.31133455 ], [ -3.06496161, 2.21165363, -0.09818935 ], [ -2.68473874, -1.02645436, -0.20724824 ], [ 2.93507014, 2.53384...

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1

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[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 4 ], [ 3, 4 ] ]

0.168748

0.013901

0.020529

1.39634

1.390446

1.389783

1.396306

1.383868

1.389182

1.378029

1.372136

1.371473

1.377996

1.365558

1.370872

1.313022

1.401668

1.402782

1.393289

1.401515

1.3971

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1.898368

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1.387079

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1.376664

1.3805

1.003889

0.028191

0.341136

0.007216

00b98e23935ad3e687ce796c56c04c3714148783

AlH2Na3

[ "Na", "Al", "Na", "Na", "H", "H" ]

[ 11, 13, 11, 11, 1, 1 ]

[ [ 3.69812552, 0.03103145, 1.83241851 ], [ 0.83433361, 0.0239321, -2.92683112 ], [ -2.23662407, -3.12415314, 0.91773602 ], [ -2.32586133, 3.06258997, 0.94570967 ], [ -1.30687656, 2.38865336, -2.95841348 ], [ -1.3127949, -2.332897...

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0.040753

0.020376

0.023273

0.319852

0.321733

0.320307

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0.320527

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0.308194

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0.308621

0.326658

0.33364

0.334614

0.334882

0.333474

0.332281

0.334166

0.803167

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0.32733

0.3252

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0.32599

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0.326895

0.308497

0.314729

0.326755

0.309191

0.314849

0.319833

0.301435

0.307667

0.319693

0.302129

0.307786

0.321897

0.318018

0.325367

0.32192

0.317965

0.322743

0.321146

0.326702

0.309037

0.315726

0.326547

0.309752

0.315792

0.357107

0.35443

0.357169

0.357071

0.354475

0.357254

0.317407

0.316984

0.317647

0.31741

0.316594

0.317734

0.328302

0.325625

0.328364

0.328266

0.32567

0.328449

0.199056

0.007496

0.115544

-0.000198

00b9d39b0ffd383c982c2a541a1c714ccba108aa

Al2CH5P

[ "P", "C", "Al", "Al", "H", "H", "H", "H", "H" ]

[ 15, 6, 13, 13, 1, 1, 1, 1, 1 ]

[ [ 3.01694435, 0.01209212, 0.26487925 ], [ 0.27123762, 0.00635316, -1.86836551 ], [ -1.81145012, -2.27088998, 0.24125605 ], [ -1.83919346, 2.25377942, 0.242909 ], [ 2.46303544, -1.93933913, 2.08142309 ], [ 2.45708048, 1.95828902,...

0

1

9

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 6 ], [ 2, 3 ], [ 2, 7 ], [ 3, 8 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.08073

0.015766

0.020589

0.950986

0.946308

0.949479

0.950889

0.941533

0.948508

0.933962

0.929284

0.932454

0.933864

0.924508

0.931484

0.892437

0.982656

0.98337

0.980623

0.982413

0.977523

0.978527

1.546502

1.273534

0.955191

0.949113

0.955036

0.955066

0.945488

0.954322

0.955136

0.949058

0.954981

0.955011

0.945433

0.954267

0.968593

0.965693

0.967503

0.961517

0.965453

0.967466

0.959463

0.965206

0.965133

0.959147

0.963083

0.965096

0.957093

0.962836

0.962499

0.921911

0.941509

0.962462

0.920749

0.941467

0.952507

0.911918

0.931516

0.952469

0.910756

0.931474

0.955732

0.959211

0.96783

0.961074

0.959018

0.960154

0.959124

0.954464

0.918688

0.937386

0.954397

0.9174

0.937198

0.994692

0.989063

0.993818

0.994446

0.987271

0.993381

0.967217

0.961412

0.96563

0.967145

0.958334

0.965088

0.959877

0.954247

0.959003

0.95963

0.952456

0.958565

0.681066

0.019663

0.254299

0.000704

00babcff9028c2f4eb52388a3c7cb5e9d7792c7c

B2H2S2

[ "B", "S", "B", "S", "H", "H" ]

[ 5, 16, 5, 16, 1, 1 ]

[ [ 0.00136601, 4.0403722, 0.00000673 ], [ -3.04341142, -0.72186941, 0.00000948 ], [ -0.00006804, 0.7366203, -0.00002953 ], [ 3.04299362, -0.72260328, 0 ], [ -2.37596366, -3.17911776, -0.00021893 ], [ 2.37503923, -3.17970966, ...

0

1

6

4

1

[ [ 0, 2 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 3, 5 ] ]

[ [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]

0.012177

0.018303

0.024983

0.678742

0.682433

0.678537

0.678781

0.675505

0.677699

0.666292

0.669983

0.666086

0.666331

0.663055

0.665249

0.647373

0.69899

0.709416

0.698793

0.69905

0.702462

0.698066

0.948704

0.831498

0.682536

0.686973

0.68288

0.682549

0.680886

0.68218

0.682513

0.686949

0.682857

0.682526

0.680863

0.682157

0.680618

0.688122

0.690418

0.69373

0.68959

0.69046

0.689354

0.689185

0.688662

0.691974

0.687834

0.688704

0.687598

0.687429

0.682376

0.664948

0.67077

0.682385

0.662184

0.670421

0.676473

0.659044

0.664867

0.676481

0.656281

0.664518

0.680082

0.688595

0.698918

0.689156

0.688589

0.690505

0.688035

0.677468

0.661605

0.667698

0.677471

0.658484

0.667151

0.699456

0.702636

0.699467

0.699468

0.698009

0.698845

0.685048

0.687749

0.684849

0.685064

0.682432

0.684191

0.681251

0.68443

0.681262

0.679804

0.680639

0.500501

0.016899

0.159021

0.003661

00bb16978976324de16ac47855e3c202c9941126

CH2P2Si

[ "Si", "P", "P", "C", "H", "H" ]

[ 14, 15, 15, 6, 1, 1 ]

[ [ 4.9023391, 0.435856, 0.10709795 ], [ -4.11039943, 0.97125932, 0.02397286 ], [ -1.15935656, -1.28461957, 0.00977844 ], [ 1.79175403, -0.10499512, -0.17791492 ], [ 5.69208744, 2.69226419, -1.40034213 ], [ -1.15683718, -3.9107536...

0

1

6

4

1

[ [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ] ]

[ [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]

0.010351

0.053541

0.056225

0.621573

0.608132

0.620821

0.621506

0.604409

0.620403

0.607829

0.594388

0.607077

0.607762

0.590665

0.606659

0.584973

0.644766

0.634756

0.642167

0.644565

0.630345

0.641211

1.069719

0.815203

0.61364

0.597143

0.611572

0.613521

0.594841

0.611523

0.61361

0.597113

0.611541

0.613491

0.594811

0.611493

0.590462

0.613117

0.627583

0.612426

0.626001

0.627572

0.610698

0.626036

0.62556

0.610403

0.623979

0.62555

0.608675

0.624014

0.613344

0.563151

0.597032

0.613161

0.564567

0.597241

0.606028

0.555835

0.589716

0.605845

0.557251

0.589925

0.612228

0.61072

0.606087

0.611014

0.610501

0.599666

0.609945

0.597405

0.554216

0.584557

0.597171

0.555674

0.584609

0.622301

0.609488

0.622776

0.621952

0.609243

0.622448

0.608821

0.593542

0.607715

0.608752

0.590978

0.607432

0.59884

0.586027

0.599315

0.598491

0.585782

0.598987

0.328567

0.034304

0.247242

0.002116

00bb28185d2a5ddddaa253fa25f0725c8a5c06fb

Be2H2LiN

[ "Li", "Be", "Be", "N", "H", "H" ]

[ 3, 4, 4, 7, 1, 1 ]

[ [ 0.36953414, 2.79588582, 0.00002638 ], [ 3.80149616, -0.18488337, -0.00003264 ], [ 0.10879764, -1.95323057, 0.00005296 ], [ -2.21627985, -0.01046341, -0.00003425 ], [ -3.37281195, -0.09951612, -1.53130381 ], [ -3.37261051, -0.0...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]

0.011108

0.018879

0.02794

0.524304

0.521395

0.517827

0.524658

0.52104

0.518138

0.516364

0.513455

0.509886

0.516718

0.5131

0.510198

0.483808

0.513076

0.519058

0.509207

0.51323

null

0.759397

0.744907

0.514106

0.513608

0.509923

0.514147

0.513886

0.510078

0.514075

0.513577

0.509892

0.514116

0.513855

0.510047

0.518302

0.516143

0.522222

0.520151

0.515941

0.522347

0.520475

0.516176

0.521141

0.51907

0.51486

0.521265

0.519393

0.515095

0.516688

0.485103

0.496716

0.517636

0.488587

0.498928

0.512406

0.48082

0.492434

0.513353

0.484304

0.494646

0.508099

0.50919

0.516897

0.505828

0.509244

0.515875

0.505489

0.50791

0.479248

0.490103

0.507234

0.482301

0.492178

0.52539

0.524444

0.520428

0.525556

0.524811

0.520636

0.513205

0.510786

0.507794

0.513403

0.510317

0.507883

0.511699

0.510753

0.506737

0.511865

0.51112

0.506945

0.335098

0.014077

0.154645

0.004278

00bcf5d7cf90894d040eecafbe0e3568d7280e87

AlBH4NP

[ "N", "B", "Al", "P", "H", "H", "H", "H" ]

[ 7, 5, 13, 15, 1, 1, 1, 1 ]

[ [ 5.58686782, 1.10255814, 0.00281682 ], [ 3.48025512, 0.06833834, 0.0032804 ], [ -0.07214802, -1.62333936, -0.02018939 ], [ -3.66866993, 0.9083626, 0.11814559 ], [ 7.26682658, 1.93773099, 0.00566739 ], [ -0.36402321, -4.58517401...

0

1

8

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ], [ 3, 7 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.136984

0.015267

0.02072

0.963072

0.961667

0.960733

0.962956

0.959795

0.960207

0.95186

0.950455

0.949521

0.951744

0.948583

0.948995

0.903096

0.972083

0.976321

0.969787

0.97185

0.972994

0.968483

1.490787

1.334217

0.955349

0.955252

0.954504

0.9552

0.953993

0.954248

0.955253

0.955156

0.954408

0.955104

0.953897

0.954152

0.957012

0.96048

0.960554

0.959274

0.957833

0.960489

0.95848

0.957716

0.958827

0.957547

0.956106

0.958762

0.956753

0.955988

0.963186

0.929418

0.942886

0.964805

0.931699

0.944553

0.957007

0.923239

0.936707

0.958626

0.92552

0.938374

0.953259

0.962662

0.974496

0.963024

0.962442

0.970047

0.961766

0.953606

0.926067

0.937289

0.953467

0.928172

0.938768

0.981846

0.980664

0.980378

0.981623

0.981049

0.979977

0.967467

0.966731

0.965511

0.967377

0.965497

0.965108

0.961304

0.960123

0.959837

0.961082

0.960508

0.959436

0.676818

0.019697

0.254092

0.002653

00be9f371073c5d6cd0e1e38aa20a6978385e56c

Al2H3PSi

[ "Al", "Al", "P", "Si", "H", "H", "H" ]

[ 13, 13, 15, 14, 1, 1, 1 ]

[ [ 4.01143489, 0.00896888, 0.7821951 ], [ -0.74843066, 2.67890128, -0.63830743 ], [ -2.93715052, -0.64524027, 1.09016346 ], [ 0.08080448, -2.00192838, -1.203659 ], [ 2.28311751, 2.9801813, 0.37555181 ], [ -1.57390645, 5.10599049,...

0

1

7

4

1

[ [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 1, 4 ], [ 1, 5 ], [ 2, 3 ], [ 3, 6 ] ]

[ [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.049085

0.02923

0.033632

0.658155

0.654202

0.658552

0.658066

0.649193

0.6575

0.639557

0.635603

0.639953

0.639467

0.630594

0.638901

0.616046

0.700486

0.698035

0.699968

0.700212

0.691847

0.697732

1.200116

0.868525

0.664684

0.658574

0.665427

0.66457

0.654517

0.664644

0.66466

0.65855

0.665403

0.664546

0.654493

0.66462

0.664801

0.67225

0.676404

0.670212

0.675896

0.676388

0.668235

0.675724

0.673943

0.66775

0.673435

0.673926

0.665774

0.673263

0.668834

0.633156

0.653711

0.668847

0.631924

0.65365

0.656624

0.620946

0.641501

0.656637

0.619714

0.64144

0.66285

0.66152

0.666465

0.664874

0.66134

0.658116

0.662713

0.660169

0.629495

0.648501

0.660137

0.628202

0.648289

0.705495

0.698857

0.706624

0.705198

0.696971

0.706194

0.666872

0.658779

0.666608

0.66681

0.655636

0.666111

0.660023

0.653386

0.661152

0.659727

0.651499

0.660722

0.446923

0.022308

0.194056

-0.000437

00bf04c8954a3c573b347af4c2e2a3eb84ef9be7

CH3NO

[ "N", "C", "O", "H", "H", "H" ]

[ 7, 6, 8, 1, 1, 1 ]

[ [ 1.29300675, 0.7239394, 0.01147266 ], [ -1.5691091, 0.93103109, -0.18853502 ], [ -0.11199122, -1.53567162, 0.01520518 ], [ 2.3063949, 0.97585748, -1.5938203 ], [ 2.2847846, 0.94252805, 1.63914251 ], [ -2.09617307, 1.30954214, ...

0

1

6

3

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ] ]

0.14345

0.020691

0.032268

0.703005

0.700279

0.699244

0.703125

0.698502

0.699572

0.698734

0.696009

0.694974

0.698855

0.694232

0.695302

0.679775

0.702464

0.702646

0.698984

0.702563

0.701023

0.699079

1.27535

1.121912

0.703931

0.699543

0.702811

0.70396

0.698383

0.703172

0.703929

0.699541

0.702808

0.703958

0.698381

0.70317

0.695068

0.702836

0.703229

0.698358

0.699275

0.703317

0.698338

0.699592

0.702608

0.697737

0.698655

0.702697

0.697717

0.698972

0.705522

0.671746

0.688068

0.707255

0.675766

0.690338

0.703744

0.669968

0.686289

0.705476

0.673988

0.688559

0.700979

0.708735

0.712766

0.705847

0.708749

0.709646

0.705735

0.695104

0.664053

0.68001

0.695105

0.667658

0.682234

0.706868

0.702933

0.70317

0.70693

0.702516

0.703285

0.708265

0.70565

0.705266

0.708331

0.703469

0.705259

0.702069

0.698133

0.69837

0.70213

0.697716

0.698485

0.401314

0.022558

0.275204

0.001903

00bfd8449a4c3cae4a016c86227e932e19e9256a

C2H7LiN2

[ "C", "Li", "C", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]

[ 6, 3, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]

[ [ 5.21276083, 1.12504268, 0.0007664 ], [ -0.03516648, -0.90657906, 0.00237719 ], [ -5.21141459, 1.08165769, -0.00129483 ], [ 3.75775874, -0.78262835, -0.00135649 ], [ -3.37275072, -0.94762618, 0.00114517 ], [ 7.26676953, 0.98902...

0

1

12

5

1

[ [ 0, 3 ], [ 0, 5 ], [ 0, 6 ], [ 1, 3 ], [ 1, 4 ], [ 2, 4 ], [ 2, 7 ], [ 2, 8 ], [ 2, 9 ], [ 3, 10 ], [ 4, 11 ] ]

[ [ 0, 3 ], [ 1, 3 ], [ 1, 4 ], [ 2, 4 ] ]

0.095398

0.010622

0.01736

1.603174

1.606646

1.596806

1.603671

1.606701

1.597935

1.592041

1.595512

1.585672

1.592537

1.595567

1.586802

1.525441

1.587801

1.608164

1.583412

1.588181

null

2.345649

2.159161

1.586677

1.589631

1.584315

1.586849

1.5913

1.585308

1.586513

1.589467

1.584151

1.586685

1.591136

1.585144

1.601532

1.588539

1.583971

1.588209

1.577096

1.584251

1.589814

1.577904

1.582146

1.586384

1.575271

1.582426

1.587989

1.576079

1.59948

1.555363

1.565304

1.603017

1.564973

1.570531

1.594768

1.550651

1.560593

1.598305

1.560261

1.565819

1.59101

1.597304

1.619857

1.593586

1.597468

1.618429

1.593876

1.575847

1.537041

1.546669

1.576026

1.545977

1.551834

1.599302

1.602877

1.592951

1.599621

1.60625

1.594041

1.592464

1.598719

1.587153

1.592859

1.599594

1.587995

1.585878

1.589454

1.579528

1.586197

1.592827

1.580618

1.113778

0.027494

0.442488

0.007249

00c0654a2fbaa4cc99f97651c6cc46ccf3f100e6

AlCHS

[ "Al", "C", "S", "H" ]

[ 13, 6, 16, 1 ]

[ [ 3.66055241, 0.04725871, 0.00081868 ], [ -0.00599898, -0.31395869, -0.00385284 ], [ -2.9558235, 0.14754139, 0.00050123 ], [ -4.15900457, -2.2075382, 0.00805637 ] ]

0

1

4

3

1

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

[ [ 0, 1 ], [ 1, 2 ] ]

0.012936

0.031418

0.037518

0.406028

0.402002

0.405623

0.405959

0.397371

0.405073

0.398845

0.394819

0.39844

0.398776

0.390189

0.39789

0.388946

0.420609

0.419298

0.420929

0.420485

0.41429

0.419929

0.744517

0.532731

0.408182

0.402701

0.408666

0.408099

0.399015

0.408171

0.408175

0.402694

0.408659

0.408092

0.399008

0.408164

0.395246

0.401283

0.411001

0.406268

0.410306

0.41096

0.403475

0.410129

0.410033

0.4053

0.409338

0.409992

0.402507

0.409161

0.406124

0.384326

0.398038

0.406132

0.383365

0.398067

0.402366

0.380569

0.394281

0.402374

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0.261886

0.015165

0.127148

0.001605

00c0cd509475b2ea277b1c35a8e522b5cf1e7bea

H2MgNaPSi

[ "Na", "Mg", "Si", "P", "H", "H" ]

[ 11, 12, 14, 15, 1, 1 ]

[ [ 7.09779174, 0.27851502, 0.01830174 ], [ 1.54729257, -0.20647963, -0.09243284 ], [ -3.7728882, 2.07633628, -0.03460856 ], [ -2.86856178, -1.90965269, 0.09856967 ], [ -1.06953917, 2.63992017, 1.11902287 ], [ -4.76927755, -3.0278...

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0.282517

0.014546

0.152471

-0.000626

00c2277d1a71f6f57da757ad1bcd1d231cbdd54b

C2H7OPSi

[ "P", "C", "Si", "C", "O", "H", "H", "H", "H", "H", "H", "H" ]

[ 15, 6, 14, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]

[ [ 4.29630382, 0.44272313, 0.12024807 ], [ 1.42540024, -1.37066511, -0.86124494 ], [ -1.46242583, -0.33731489, 0.86093181 ], [ -3.67196735, 1.92482885, -0.43755038 ], [ -4.24444065, -0.85415722, -0.49963212 ], [ 5.91416519, -0.32...

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1.60299

1.61588

1.17207

0.027765

0.411624

0.004699

00c39e1aed9fb0417d5efd4142f4dc135581403d

AlH4NaOSi

[ "O", "Si", "Na", "Al", "H", "H", "H", "H" ]

[ 8, 14, 11, 13, 1, 1, 1, 1 ]

[ [ 1.90291532, 2.24822978, 0.0051774 ], [ -1.40589567, 2.26584069, -0.00157192 ], [ 3.22145243, -1.80315928, -0.00160131 ], [ -2.1678712, -2.47248525, 0.0005317 ], [ 2.65919621, 3.89659808, -0.00626108 ], [ -2.05826603, 3.9045400...

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0.044483

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0.818502

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0.816133

0.80638

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0.804437

0.806253

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0.803885

0.783981

0.832881

0.832347

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0.832615

0.828009

0.828577

1.477487

1.131726

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0.828782

0.59998

0.012468

0.215367

-0.001108

00c4b531c3bd2db2367027819bc2b8f848640915

BeH2OP2

[ "Be", "P", "P", "O", "H", "H" ]

[ 4, 15, 15, 8, 1, 1 ]

[ [ 3.99991134, 1.72170955, 0.00016671 ], [ 1.78377638, -1.4292554, -0.0000332 ], [ -1.06195649, 1.09907565, -0.00010912 ], [ -3.67756367, -0.59336095, 0.00016066 ], [ 5.56199225, 3.6854442, 0.00031632 ], [ -5.14832336, 0.48324092...

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[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 3, 5 ] ]

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0.089126

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0.66022

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0.640126

0.656106

0.407222

0.023551

0.219058

0.003069

00c7b142f5c8f13d57a03214c722f801b273e617

AlH5NNaSi

[ "N", "Na", "Al", "Si", "H", "H", "H", "H", "H" ]

[ 7, 11, 13, 14, 1, 1, 1, 1, 1 ]

[ [ 3.46808374, 0.50984214, 0.71527491 ], [ 1.02743602, -3.25217079, -0.37701609 ], [ 0.64377961, 2.31873998, -0.37914008 ], [ -3.40385097, 0.09282681, 0.2899302 ], [ 3.48532307, -0.03805506, 2.55359506 ], [ 5.22946196, 1.13951044...

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1

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[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 7 ], [ 1, 8 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ], [ 3, 8 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.094908

0.010411

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0.930175

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0.912124

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0.908719

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0.874665

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1.522716

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0.654879

0.015697

0.26131

-0.000223

00c9b3ccca861852f1a7db02d16bac9f141ef232

AlH6PSi2

[ "Si", "Si", "Al", "P", "H", "H", "H", "H", "H", "H" ]

[ 14, 14, 13, 15, 1, 1, 1, 1, 1, 1 ]

[ [ 3.05271687, 2.41249468, 0.006951 ], [ 3.31260167, -2.1628499, -0.1705379 ], [ -0.84495528, -1.03123307, 0.4666548 ], [ -5.00656454, 0.42833968, -0.08350205 ], [ 4.23433611, 3.6711901, -2.20263233 ], [ 0.41728907, 3.53615864, ...

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1

10

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[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 7 ], [ 2, 3 ], [ 3, 8 ], [ 3, 9 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]

0.104382

0.014722

0.018832

1.00798

0.998996

1.007445

1.007869

0.993464

1.006422

0.987285

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0.972768

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0.931797

1.041468

1.037543

1.037798

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1.031463

1.035825

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1.220869

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1.008692

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1.019258

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1.005791

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1.016391

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0.964238

0.990757

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0.990476

1.002213

0.951965

0.978484

1.00193

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0.978202

1.007311

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1.015881

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1.005531

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1.005193

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1.056358

1.046179

1.057067

1.056007

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1.021456

1.009084

1.020615

1.021371

1.005733

1.020082

1.012797

1.002618

1.013505

1.012446

1.000596

1.013027

0.723125

0.018963

0.264823

0.0004

00cc505a36f987ec3d5d12eb0d83b84ce24d95ea

Al2H2LiP

[ "Li", "Al", "Al", "P", "H", "H" ]

[ 3, 13, 13, 15, 1, 1 ]

[ [ 7.21008605, 1.09440554, 1.31265206 ], [ 3.082098, 0.49292945, -0.68249056 ], [ -4.22009583, 1.18609497, 0.15935175 ], [ -0.76244361, -1.63272187, -0.00352442 ], [ 4.50222575, -0.33263114, 2.32379917 ], [ -0.79653239, -2.058137...

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0.462202

0.46142

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0.460988

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0.447965

0.449494

0.446634

0.447533

0.430525

0.485698

0.491206

0.486159

0.485616

null

0.971041

0.664711

0.468196

0.467006

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0.462844

0.303831

0.012558

0.147029

0.000529

00cca50a9b0198efe98dba369a83569e117f91b4

CH2MgSi2

[ "C", "Si", "Mg", "Si", "H", "H" ]

[ 6, 14, 12, 14, 1, 1 ]

[ [ 2.13248739, 1.03550614, 1.75730911 ], [ 3.25664811, -1.38495274, -0.30962412 ], [ -4.84903237, -0.87982441, 0.24992862 ], [ -0.06809211, 1.48165303, -0.74834266 ], [ 2.70628922, 1.87607347, 3.52889317 ], [ -1.20960275, 4.04873...

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[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 3 ], [ 2, 3 ], [ 3, 5 ] ]

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0.046907

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0.632203

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0.631247

0.632121

0.624758

0.63081

0.61687

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0.609425

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0.649271

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0.94326

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0.635554

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0.625946

0.428343

0.023189

0.178688

0.002168

00cda6a36259da0893a0e501cf1b88ada49e53f9

CH3PS2

[ "C", "P", "S", "S", "H", "H", "H" ]

[ 6, 15, 16, 16, 1, 1, 1 ]

[ [ 0.78756738, 2.43971316, 1.22213856 ], [ 2.66621351, -0.19609753, -0.39707247 ], [ -0.97140415, -2.34065604, 0.34288144 ], [ -1.83947556, 1.35016363, -0.57218544 ], [ 0.43603042, 2.28986626, 3.25164126 ], [ 1.3418876, 4.3347517...

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1

7

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[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 3, 6 ] ]

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0.051185

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0.737702

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0.745847

0.721055

0.743739

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0.715425

0.74363

0.705091

0.78391

0.760759

0.780538

0.783976

0.756993

0.78035

1.206888

0.95206

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0.766946

0.769552

0.735065

0.766988

0.769543

0.738199

0.766935

0.769542

0.735055

0.766977

0.745782

0.757996

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0.758517

0.467617

0.028017

0.26438

0.003126

00ce100cd3e0c81a7b829b1f221c92cb2f078dc7

H4OS2Si

[ "O", "S", "S", "Si", "H", "H", "H", "H" ]

[ 8, 16, 16, 14, 1, 1, 1, 1 ]

[ [ 4.78374033, 0.49745755, 1.13384629 ], [ 3.01035881, -0.86587967, -0.55649257 ], [ -1.05960736, 1.27771476, -0.43977455 ], [ -4.69638439, -0.56778437, 0.38918294 ], [ 1.84252027, -2.67833132, 0.90086947 ], [ -0.4367894, 2.02412...

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0.771827

0.469465

0.031964

0.285321

0.000925

00cf317ca3bf8a7c5713a96f9f3c0a46de3c3893

B2H5NSi

[ "B", "B", "Si", "N", "H", "H", "H", "H", "H" ]

[ 5, 5, 14, 7, 1, 1, 1, 1, 1 ]

[ [ 5.13555209, 0.54497576, 0.00285292 ], [ 2.25353224, -0.01941434, -0.00713863 ], [ -1.1506536, -0.85650806, 0.00068876 ], [ -3.62732849, 1.17430511, 0.00053275 ], [ 5.93423835, 2.66228055, 0.00533813 ], [ 6.6609636, -1.12603636...

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0.036849

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1.124249

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1.124268

1.116957

1.120666

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1.10526

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1.063832

1.133224

1.135285

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1.133144

1.13439

1.128696

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1.1099

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1.109206

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1.115966

1.110616

1.113025

1.116

1.111753

1.113083

1.112644

1.105711

1.109922

1.112553

1.108172

1.109988

0.823963

0.018962

0.257711

0.004849

00d14e9a66f127209b333e43acd7cd8cc42f0a27

AlC2H6P

[ "C", "C", "P", "Al", "H", "H", "H", "H", "H", "H" ]

[ 6, 6, 15, 13, 1, 1, 1, 1, 1, 1 ]

[ [ 3.86044725, 1.87477413, 0.389711 ], [ 2.76566788, -0.03199933, -0.83138763 ], [ 0.07857196, -1.84827705, 0.35675095 ], [ -3.15761862, 1.09384727, -0.10521946 ], [ 5.49605567, 2.82897984, -0.38268213 ], [ 3.16760469, 2.55909975...

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1

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[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.121735

0.011534

0.015888

1.274484

1.273421

1.272421

1.274366

1.26898

1.2717

1.259182

1.258118

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1.259064

1.253677

1.256397

1.211961

1.291579

1.298069

1.287412

1.291349

1.292877

1.285952

1.951827

1.645443

1.266949

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1.266127

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1.267109

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1.233847

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1.245796

1.269226

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1.295385

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1.276334

1.277129

1.274159

1.273704

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1.271846

1.272232

0.947255

0.02012

0.298957

0.002895

00d38ad4255d2112324522ab0f5e4fa120ecc9d9

C2H5NSi

[ "N", "Si", "C", "C", "H", "H", "H", "H", "H" ]

[ 7, 14, 6, 6, 1, 1, 1, 1, 1 ]

[ [ 3.34851583, 1.0510831, 0.00035076 ], [ 1.00534165, -1.19392255, -0.00016348 ], [ -1.80526066, 1.01117525, -0.00046597 ], [ -4.14310303, 0.05570835, 0.00037507 ], [ 5.19405454, 0.58115815, 0.00029936 ], [ 3.10197928, 2.94410729...

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0.093146

0.012134

0.018386

1.313231

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1.30895

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1.296207

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1.253471

1.311847

1.31575

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1.311784

1.314169

1.307131

1.905382

1.666679

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1.303881

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1.308248

1.304093

1.307334

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1.292942

1.30942

1.268194

1.284755

1.31105

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1.287166

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1.314838

1.323111

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1.320555

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1.266092

1.279571

1.323309

1.318135

1.319371

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1.319775

1.31952

1.310693

1.307253

1.306968

1.310705

1.306951

1.307129

1.306179

1.301005

1.302241

1.306048

1.302645

1.302389

0.951998

0.023973

0.327882

0.004911

00d4c317c5c54d62f81aab2460eb57e8543048af

H5NSi3

[ "N", "Si", "Si", "Si", "H", "H", "H", "H", "H" ]

[ 7, 14, 14, 14, 1, 1, 1, 1, 1 ]

[ [ 4.32382429, 0.27069873, 0.54845006 ], [ 1.37917832, 0.27254473, -0.73444145 ], [ -2.183049, 2.49980832, 0.29991255 ], [ -1.4665854, -2.68546409, 0.15276132 ], [ 5.26749484, 1.86747865, 0.98528966 ], [ 5.35286315, -1.30225373, ...

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1

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4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 6 ], [ 3, 7 ], [ 3, 8 ] ]

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0.059872

0.018305

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1.015352

1.002135

1.012518

1.015314

0.999493

1.012219

0.995719

0.982502

0.992885

0.995681

0.97986

0.992586

0.945156

1.034539

1.026403

1.029376

1.034354

1.023249

1.028408

1.540162

1.234145

1.009277

0.996452

1.007813

1.009181

0.995126

1.007828

1.00919

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1.007726

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0.997509

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1.009953

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1.011367

1.012165

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1.012026

1.006524

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1.005432

0.956657

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1.00126

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1.009532

0.994714

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0.995324

1.00764

0.692218

0.024286

0.293713

0.00115

00d506da0d07640dc271ed8631c3f55e38aa3063

ClH2N

[ "Cl", "N", "H", "H" ]

[ 17, 7, 1, 1 ]

[ [ 0.92003771, 0.08333905, 0.01578658 ], [ -2.24437446, -0.02438367, -0.14624196 ], [ 1.97083355, -2.20876848, -0.22281639 ], [ -2.70957431, -0.34408006, 1.70700114 ] ]

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[ [ 0, 1 ] ]

0.114463

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0.259175

0.28056

0.285578

0.262167

0.281703

0.282153

0.256246

0.277632

0.282649

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0.278774

0.248457

0.285555

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0.281373

0.285991

0.26652

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0.526231

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0.276803

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0.251793

0.274084

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0.277179

0.251791

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0.247916

0.274975

0.283663

0.256331

0.279001

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0.260366

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0.279695

0.281296

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0.263152

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0.261899

0.275256

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0.252606

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0.281193

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0.2772

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0.248772

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0.277358

0.253054

0.273366

0.109871

0.013638

0.155287

0.000597

00d64d40e46b614a3745e9f71dc3c1d0b7171de3

BCH6NO2

[ "O", "C", "B", "N", "O", "H", "H", "H", "H", "H", "H" ]

[ 8, 6, 5, 7, 8, 1, 1, 1, 1, 1, 1 ]

[ [ 4.46439882, 0.74733804, 0.44015929 ], [ 2.54282672, -0.98224083, -0.37634651 ], [ -0.04466796, 0.48929843, -0.63439167 ], [ -2.20840824, -0.61245949, 0.3385279 ], [ -4.66574607, 0.36014132, -0.01567592 ], [ 6.0668752, -0.10394...

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1

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[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ] ]

0.212326

0.010606

0.019646

1.531822

1.534262

1.524574

1.531807

1.534108

1.525008

1.521346

1.523786

1.514098

1.521332

1.523632

1.514532

1.470769

1.525737

1.53928

1.519134

1.525662

1.53835

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2.356982

2.189621

1.530854

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1.528594

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1.534399

1.52908

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1.53416

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1.528937

1.528568

1.53979

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1.535874

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1.528121

1.527235

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1.527223

1.532742

1.520422

1.064281

0.029871

0.426304

0.005922

00d84375e70bbf0a128955eaeba0ae4d5a7bc9e9

BeH5NaSi2

[ "Be", "Si", "Na", "Si", "H", "H", "H", "H", "H" ]

[ 4, 14, 11, 14, 1, 1, 1, 1, 1 ]

[ [ 0.11329396, 2.45988737, 0.0673652 ], [ -3.56607874, 0.80829479, -0.01793474 ], [ 4.76405908, 0.63554634, -0.0271199 ], [ -0.09481647, -2.04200532, 0.01394996 ], [ 2.1550732, 4.06793627, 0.15884063 ], [ -4.98660278, 0.56645048,...

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[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 3 ], [ 2, 3 ] ]

0.080149

0.011037

0.014399

0.839879

0.835895

0.837338

0.840024

0.833413

0.83703

0.823169

0.819184

0.820627

0.823313

0.816702

0.820319

0.789112

0.85715

0.855939

0.85032

0.856993

0.85309

0.849514

148.893641

0.975326

0.832835

0.835448

0.831448

0.832818

0.833091

0.831145

0.832738

0.835351

0.831351

0.832721

0.832994

0.831048

0.859375

0.849053

0.851526

0.84882

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0.851571

0.847642

0.848841

0.84912

0.846414

0.846484

0.849165

0.845236

0.846435

0.844736

0.806722

0.821434

0.84388

0.806049

0.821033

0.835229

0.797215

0.811927

0.834374

0.796542

0.811526

0.833952

0.833582

0.84439

0.834607

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0.839847

0.833757

0.840086

0.80659

0.820487

0.839245

0.805918

0.819945

0.883868

0.879689

0.88277

0.883762

0.878678

0.882562

0.850126

0.845522

0.848159

0.85019

0.843871

0.847983

0.850685

0.846506

0.849588

0.85058

0.845495

0.84938

0.629907

0.012006

0.1919

0.000139

00d8539d842a9516089294d78d929f2e06c580b2

CH5N2PSi

[ "N", "P", "C", "N", "Si", "H", "H", "H", "H", "H" ]

[ 7, 15, 6, 7, 14, 1, 1, 1, 1, 1 ]

[ [ 4.56768168, 0.40484964, 0.0061805 ], [ 2.24505657, -1.40990438, -0.00303997 ], [ -0.66663581, 0.77461754, -0.00256976 ], [ -0.18707474, 3.1300962, -0.00255627 ], [ -3.95851865, -0.66390199, 0.00203864 ], [ 4.10404936, 2.286758...

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1

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5

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[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 3, 6 ], [ 4, 7 ], [ 4, 8 ], [ 4, 9 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ] ]

0.074479

0.021042

0.027171

1.289648

1.277539

1.28527

1.289519

1.274015

1.284959

1.271749

1.259639

1.267371

1.271619

1.256115

1.267059

1.207169

1.287803

1.279413

1.280887

1.287564

1.275216

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2.034081

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1.275791

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1.273195

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1.275898

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1.26629

1.275626

0.826524

0.034607

0.412558

0.003505

00d894c9b9544cd188c407f7dc60c2519f6bfd79

H2MgNPSi

[ "N", "P", "Mg", "Si", "H", "H" ]

[ 7, 15, 12, 14, 1, 1 ]

[ [ 0.18441554, 1.93019089, 0.00000757 ], [ 2.89766363, 0.80041506, -0.00000243 ], [ -0.050193, -3.23159783, 0.00000205 ], [ -2.95143292, 0.78313353, -5.3e-7 ], [ -4.24576266, 1.87522738, -2.24719809 ], [ -4.2458155, 1.87529287, ...

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0.587332

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0.575203

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0.609643

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0.575011

0.591801

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0.56773

0.582281

0.582949

0.566374

0.582025

0.333256

0.026817

0.227498

0.000798

00d91c66a46f795e7105df0952ef21e2f3cab990

H3LiNOP

[ "N", "P", "Li", "O", "H", "H", "H" ]

[ 7, 15, 3, 8, 1, 1, 1 ]

[ [ 3.06329821, 0.4903896, 0.5288824 ], [ 0.22085143, -0.79654498, -0.2817097 ], [ -3.79692443, -0.53028253, 1.47284516 ], [ -1.94054396, 1.24725341, -0.49977734 ], [ 3.24057135, 0.93757343, 2.37450704 ], [ 3.69073503, 1.93233147,...

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[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 6 ], [ 2, 3 ] ]

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0.8333

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0.839016

0.846007

0.824265

0.840155

0.788587

0.852046

0.837598

0.847221

0.852336

null

1.467441

1.269963

0.855845

0.829895

0.850698

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0.8517

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0.850374

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0.83846

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0.851883

0.833167

0.846444

0.540709

0.020135

0.288231

0.003278

00d92718caee319fa2d080bc08cd670d768544ca

C2H4SSi

[ "Si", "C", "C", "S", "H", "H", "H", "H" ]

[ 14, 6, 6, 16, 1, 1, 1, 1 ]

[ [ 3.46070949, 0.24166425, 0.00020119 ], [ 0.30464182, -0.38506071, -0.00060706 ], [ -1.66061566, -2.32342968, 0.00017869 ], [ -2.69685722, 0.98471343, 0.00002973 ], [ 5.29967943, -1.83862007, -0.001743 ], [ 4.40824984, 2.8489553...

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0.080319

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0.024567

1.06143

1.060055

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1.061328

1.054383

1.059605

1.047813

1.046439

1.046536

1.047711

1.040766

1.045988

1.022071

1.079412

1.080847

1.075442

1.079246

1.075202

1.074555

1.576149

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1.065722

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1.045161

1.063596

1.028712

1.045116

1.064696

1.065754

1.07546

1.066001

1.06556

1.067592

1.065005

1.057823

1.026436

1.042265

1.05762

1.025034

1.042084

1.081409

1.079284

1.080581

1.081261

1.076411

1.080188

1.066625

1.064602

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1.06655

1.060361

1.065018

1.061884

1.059759

1.061056

1.061735

1.056886

1.060663

0.759032

0.026061

0.275694

0.003909

00d96e0ec0185275342f725e2d86304b49977a44

Be2CH3NO

[ "Be", "Be", "N", "C", "O", "H", "H", "H" ]

[ 4, 4, 7, 6, 8, 1, 1, 1 ]

[ [ 5.43255163, 0.0358239, 0.36547658 ], [ 1.57595145, -0.2416097, -0.18797889 ], [ -1.13768084, -1.56366381, -0.6158568 ], [ -2.61937415, -0.03643558, 1.01441376 ], [ -1.05958521, 1.48392456, -0.5972294 ], [ 7.92992543, 0.2019774...

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1

[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ], [ 3, 6 ], [ 3, 7 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ] ]

0.10832

0.021898

0.030404

0.952321

0.949649

0.944965

0.952462

0.941994

0.944828

0.943866

0.941194

0.93651

0.944007

0.933538

0.936373

0.910507

0.947235

0.946055

0.93907

0.947116

0.940296

0.938582

1.499332

1.441712

0.947798

0.943466

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0.947663

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0.942972

0.94772

0.943388

0.942793

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0.942894

0.949802

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0.902109

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0.903439

0.925232

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0.952779

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0.943399

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0.947545

0.943826

0.941491

0.947558

0.938819

0.941308

0.624845

0.028328

0.278549

0.005534

00d9913fb87632c7bc5902e432a0ecf69f37ebcc

BH2OPS2

[ "O", "S", "B", "S", "P", "H", "H" ]

[ 8, 16, 5, 16, 15, 1, 1 ]

[ [ 2.04785849, 1.59722374, 0.01939852 ], [ 4.63238775, -0.28937817, -0.09140569 ], [ -0.28242172, 0.57543679, 0.02103061 ], [ -3.42012563, 1.68700261, -0.02059367 ], [ -2.30847578, -2.38097607, 0.10498335 ], [ 5.29882848, 0.03718...

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1

[ [ 0, 1 ], [ 0, 2 ], [ 1, 5 ], [ 2, 3 ], [ 2, 4 ], [ 3, 4 ], [ 4, 6 ] ]

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0.119464

0.024762

0.033379

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0.859829

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0.858062

0.86193

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0.860622

0.832042

0.904289

0.901971

0.903038

0.904034

0.891051

0.901618

1.371489

1.181133

0.890745

0.880805

0.889779

0.890537

0.870506

0.888944

0.890692

0.880752

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0.870454

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0.89437

0.885255

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0.876794

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0.864892

0.878801

0.575913

0.02913

0.26766

0.004166

00dda6512cd3fe72ddff07807758517402407d60

AlH4NOS

[ "O", "N", "S", "Al", "H", "H", "H", "H" ]

[ 8, 7, 16, 13, 1, 1, 1, 1 ]

[ [ 1.7216457, 3.02673154, 0.34997356 ], [ 0.36463446, 0.9678988, -0.72799849 ], [ 1.5477231, -1.97535966, 0.00479851 ], [ -2.8870187, 0.01010363, 0.07742291 ], [ 2.87395375, 3.53772142, -0.96809949 ], [ 1.30721008, -2.07573673, ...

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[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ], [ 3, 7 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.155342

0.018582

0.02801

0.838762

0.831501

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0.838673

0.82597

0.834137

0.827535

0.820274

0.823281

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0.814743

0.822909

0.786852

0.853145

0.84684

0.848298

0.852997

0.841909

0.847428

1.500514

1.293711

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0.827466

0.834971

0.836528

0.823424

0.834695

0.836594

0.827401

0.834906

0.836463

0.823359

0.83463

0.822412

0.838969

0.844388

0.834342

0.839738

0.844301

0.832451

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0.842736

0.83269

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0.795515

0.819821

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0.798584

0.821997

0.836828

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0.814145

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0.838702

0.828666

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0.838617

0.826776

0.834204

0.517509

0.023456

0.296433

0.000378

00dead6ee4bffd2ee8f4498ac780a48b53c76691

CH5NSSi

[ "C", "N", "S", "Si", "H", "H", "H", "H", "H" ]

[ 6, 7, 16, 14, 1, 1, 1, 1, 1 ]

[ [ 1.19601346, 2.39648299, 0.48102171 ], [ -1.33965506, 1.9331787, -0.56543367 ], [ -2.18154251, -1.08450223, 0.05310858 ], [ 2.61491488, -1.01067368, -0.23134857 ], [ 2.11067246, 3.92237584, -0.55982972 ], [ 1.12223229, 2.896265...

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1

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1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 6 ], [ 2, 3 ], [ 2, 7 ], [ 3, 8 ] ]

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0.082367

0.014227

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1.080239

1.072176

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1.067146

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1.063857

1.055793

1.060541

1.06375

1.050763

1.060124

1.011494

1.084765

1.083243

1.08029

1.084614

1.079024

1.079495

1.648081

1.411127

1.078508

1.069148

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1.078344

1.065779

1.076938

1.078473

1.069113

1.077099

1.078309

1.065744

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1.068133

1.074377

1.078363

1.066697

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1.076063

1.065772

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1.076717

1.027956

1.052292

1.078123

1.03011

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1.084163

1.085237

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1.084178

1.076915

1.068673

1.07428

1.076765

1.066481

1.073886

0.730613

0.023383

0.319195

0.003318

00df3281be108b7712a5ea20d31797337f495170

CH4Li2MgSi

[ "Li", "Li", "Si", "Mg", "C", "H", "H", "H", "H" ]

[ 3, 3, 14, 12, 6, 1, 1, 1, 1 ]

[ [ 4.33532271, 4.07793515, 0.45923592 ], [ -1.1705819, 4.0227663, 0.37446704 ], [ -1.98111954, -1.51170818, 0.40098307 ], [ 3.66372642, -1.44564237, -0.31662988 ], [ -3.67974872, 1.07382773, -0.85459624 ], [ -3.19313908, -1.88353...

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1

9

5

1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 6 ], [ 1, 4 ], [ 1, 6 ], [ 2, 3 ], [ 2, 4 ], [ 2, 5 ], [ 4, 7 ], [ 4, 8 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ] ]

0.057396

0.013547

0.017929

0.861396

0.862015

0.857274

0.861551

0.860142

0.857241

0.843004

0.843624

0.838883

0.84316

0.841751

0.838849

0.81169

0.870766

0.881439

0.868321

0.870839

null

1.32041

1.156472

0.853655

0.858294

0.851204

0.853632

0.856811

0.851053

0.853509

0.858148

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0.853485

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0.855034

0.858513

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0.833135

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0.85089

0.852276

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0.852286

0.852924

0.848693

0.620906

0.015344

0.219584

0.003268

00df82cbec34ed3e421de2efb9877e44a5698fbf

Cl2HLiMg

[ "Mg", "Li", "Cl", "Cl", "H" ]

[ 12, 3, 17, 17, 1 ]

[ [ 0.00000163, 2.44130985, 0.00004606 ], [ -0.00000191, -3.13307604, 0.00011203 ], [ -3.29819531, -0.60413962, -0.00002388 ], [ 3.29819489, -0.60414034, -0.00002388 ], [ -0.00001107, 5.63482484, -0.00021899 ] ]

0

1

5

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ] ]

0.203668

0.009033

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00e0763ffe220f0a7d1d98af1b5f8a01eb684410

H2N3Na

[ "N", "Na", "N", "N", "H", "H" ]

[ 7, 11, 7, 7, 1, 1 ]

[ [ 1.11909241, 2.21301436, 0.00000303 ], [ -2.71969408, 0.06670238, -0.00000153 ], [ 0.83623923, -2.16689189, 0.00000493 ], [ 2.06291307, 0.10595486, -0.00000273 ], [ 2.18512693, -3.53127605, -0.00001688 ], [ 4.02365062, -0.10330...

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0.291812

0.029451

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0.002107

00e179d3125046cbbe20ec85373c7d35ebad03f2

AlBCH2Mg

[ "Mg", "B", "Al", "C", "H", "H" ]

[ 12, 5, 13, 6, 1, 1 ]

[ [ 4.65916889, 0.38512244, 0 ], [ 0.23661655, -0.24441755, -0.00000211 ], [ -3.30996954, 0.86128234, 0 ], [ -1.43177994, -2.29781132, 0 ], [ -6.00565846, 2.10866376, -0.000001 ], [ -1.79918225, -4.3027918, 6.5e-7 ] ]

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0.0028

00e2efdd086765a9957434ed7afad328730bea72

BeCH2N2O

[ "Be", "C", "N", "N", "O", "H", "H" ]

[ 4, 6, 7, 7, 8, 1, 1 ]

[ [ 4.44424216, 0.02116254, 0.69002095 ], [ 1.17926377, 0.00284443, -0.73766569 ], [ -0.61215907, 1.85695116, -0.32246981 ], [ -2.34192931, 0.01678634, 0.709162 ], [ -0.54035157, -1.86204797, -0.18784072 ], [ -0.30593513, 3.435170...

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0.003261

00e362ed184943909f01fcc41942314acb39fb55

BClHNS

[ "N", "S", "B", "Cl", "H" ]

[ 7, 16, 5, 17, 1 ]

[ [ 4.40928332, 1.41265617, 0.04093593 ], [ 2.32707743, -0.84304247, 0.04222693 ], [ -0.70723896, -0.03965941, -0.29459912 ], [ -3.84495824, 0.20473193, 0.04609591 ], [ 6.04765884, 0.44617544, -0.28963432 ] ]

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00e5557b44ccf2a415e0f4a4de141dbf6b8d99b1

BC4H7

[ "C", "C", "C", "B", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 6, 6, 6, 5, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ [ 2.30042415, 2.3878793, 0.00091068 ], [ 0.80120067, -0.00012752, -0.00124285 ], [ 2.30268835, -2.38674701, 0.00063759 ], [ -1.93727977, -0.00148434, -0.00368109 ], [ -4.46295715, 0.00047114, 0.00176354 ], [ 3.55102867, 2.440357...

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1.374845

0.036197

0.401466

0.009545

00e62889f9dc0348aa876d48c5a62cf554a2b2cc

C2H3MgN

[ "C", "C", "N", "Mg", "H", "H", "H" ]

[ 6, 6, 7, 12, 1, 1, 1 ]

[ [ 4.70737581, 0.00011289, 0.00352286 ], [ 2.20594985, -0.00005639, -0.00175943 ], [ -0.05507005, -0.00022524, -0.00633228 ], [ -3.62281723, 0.00009697, 0.00225531 ], [ 5.73384294, 1.76148987, 0.00513229 ], [ 5.7341102, -1.761104...

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0.688

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0.002708

00e72af615072ae2e31a828f1a323e4b00c38c75

H6NPSi2

[ "N", "Si", "Si", "P", "H", "H", "H", "H", "H", "H" ]

[ 7, 14, 14, 15, 1, 1, 1, 1, 1, 1 ]

[ [ 4.10247369, 0.05701127, 1.08174094 ], [ 1.64210403, 0.12363541, -1.02378709 ], [ -1.91763463, 2.14629321, 0.22132545 ], [ -1.73519711, -2.21030099, 0.29632077 ], [ 5.16557338, 1.59571435, 1.42570434 ], [ 5.03080533, -1.5548249...

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0.154537

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1.163166

0.811704

0.020681

0.322984

0.001273

00e7aa76d2ddb21b490e3bc9875a91f7c1520934

BeC3H4O

[ "Be", "C", "C", "C", "O", "H", "H", "H", "H" ]

[ 4, 6, 6, 6, 8, 1, 1, 1, 1 ]

[ [ 1.62213181, 0, 1.83401521 ], [ -0.22314494, 1.97074373, 0.17800928 ], [ -2.32338596, 0, -0.06799124 ], [ -0.22314469, -1.97074357, 0.1780096 ], [ 1.63301711, 0, -1.11396558 ], [ -0.22730466, 3.75881192, -0.80928392 ], ...

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1

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1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 4 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ], [ 2, 7 ], [ 3, 4 ], [ 3, 8 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 3, 4 ] ]

0.099508

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1.280004

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1.281353

1.279857

1.259463

1.306291

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1.299925

1.306197

1.306495

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1.299499

1.298848

1.300513

1.300875

1.294205

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1.29562

1.294141

0.914217

0.032652

0.344673

0.007599

00e824b353275a06ab2fd4c6fd5518ce00baca58

AlCH4MgP

[ "C", "Mg", "Al", "P", "H", "H", "H", "H" ]

[ 6, 12, 13, 15, 1, 1, 1, 1 ]

[ [ 3.18698164, 0.52789607, 0.0487551 ], [ 1.32419637, -3.0726364, -0.03260232 ], [ -3.05426579, -0.56831594, 0.02002231 ], [ 0.31522553, 2.50913222, 0.0629874 ], [ 4.25269953, 0.88264778, 1.77200034 ], [ 4.3881077, 0.93201572, ...

0

1

8

4

1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]

0.06418

0.019281

0.02454

0.817029

0.813392

0.815239

0.816973

0.81021

0.814682

0.801672

0.798034

0.799882

0.801616

0.794853

0.799324

0.768594

0.836978

0.838375

0.835198

0.836831

0.834677

0.834005

1.278206

1.110297

0.81334

0.809216

0.812508

0.81326

0.807047

0.812149

0.813282

0.809158

0.81245

0.813202

0.806989

0.812091

0.830498

0.826925

0.831105

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0.828992

0.831089

0.825746

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0.829

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0.823468

0.788225

0.804489

0.814775

0.779346

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0.814705

0.779463

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0.816324

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0.820862

0.813833

0.813414

0.815663

0.812665

0.814657

0.783422

0.798897

0.814552

0.783462

0.798759

0.849363

0.845511

0.848479

0.849179

0.844599

0.848178

0.824022

0.81993

0.822361

0.823977

0.817954

0.82204

0.81867

0.814818

0.817785

0.818486

0.813905

0.817485

0.570274

0.020004

0.224899

0.001147

00e888da1389026e53ca7ce2e94f8efee054881f

H2N2SSi

[ "N", "S", "Si", "N", "H", "H" ]

[ 7, 16, 14, 7, 1, 1 ]

[ [ 3.63158862, 1.64727352, 0.20083057 ], [ 2.08173657, -0.8495552, -0.14202893 ], [ -3.90698462, 0.35051213, -0.02550287 ], [ -1.04848, -0.42564866, 0.12817855 ], [ 4.26186156, 2.12225509, -1.55459745 ], [ 2.26360742, -1.8749065,...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 3 ], [ 1, 5 ], [ 2, 3 ] ]

[ [ 0, 1 ], [ 1, 3 ], [ 2, 3 ] ]

0.121228

0.037495

0.045192

0.678085

0.642779

0.673258

0.678342

0.64374

0.673807

0.667421

0.632114

0.662593

0.667677

0.633075

0.663142

0.614422

0.679844

0.648397

0.67526

0.680006

0.648618

0.675483

1.139017

1.02348

0.672595

0.634681

0.669083

0.672726

0.637355

0.669759

0.672579

0.634665

0.669067

0.67271

0.637339

0.669743

0.619087

0.646831

0.674418

0.63802

0.669156

0.674626

0.640744

0.669777

0.672832

0.636434

0.66757

0.67304

0.639158

0.668192

0.67928

0.603893

0.658279

0.682834

0.614128

0.662778

0.67434

0.598954

0.653339

0.677894

0.609188

0.657838

0.671622

0.682185

0.652307

0.67819

0.682347

0.652275

0.678283

0.667703

0.597131

0.649364

0.66782

0.60705

0.653769

0.683026

0.644185

0.678348

0.683129

0.649167

0.678912

0.678626

0.640906

0.673838

0.678889

0.643492

0.674392

0.66822

0.629379

0.663542

0.668323

0.634362

0.664106

0.346776

0.030234

0.292012

0.0026

00e8ae71b3adfb61f100c62a65db6ba316368bef

AlBeHO

[ "Be", "Al", "O", "H" ]

[ 4, 13, 8, 1 ]

[ [ 4.41178166, 0.0013165, 0.00003378 ], [ 0.04011031, -0.00124987, 0 ], [ -2.98914264, 0.00127604, -0.0000044 ], [ 6.91494976, 0.00143747, -0.00022282 ] ]

0

1

4

3

1

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ] ]

[ [ 0, 1 ], [ 1, 2 ] ]

0.110498

0.03311

0.041699

0.385241

0.381412

0.382468

0.385292

0.381311

0.38264

0.381259

0.37743

0.378486

0.38131

0.377329

0.378658

0.376357

0.387762

0.384722

0.38499

0.387635

0.383076

0.38475

0.789464

0.712945

0.378477

0.374575

0.377241

0.37846

0.375602

0.377493

0.378463

0.374562

0.377227

0.378446

0.375589

0.377479

0.370239

0.388568

0.393617

0.390773

0.391415

0.393561

0.390666

0.391682

0.39307

0.390226

0.390868

0.393014

0.390119

0.391135

0.3891

0.36776

0.378657

0.388867

0.371029

0.37952

0.386479

0.365138

0.376035

0.386245

0.368407

0.376898

0.383843

0.377891

0.380084

0.377019

0.37785

0.379526

0.376826

0.392368

0.372301

0.383032

0.392157

0.375711

0.38398

0.394751

0.389724

0.392113

0.394732

0.392128

0.392706

0.385666

0.380282

0.382993

0.385678

0.381642

0.383404

0.385758

0.380732

0.38312

0.38574

0.383135

0.383713

0.250196

0.015965

0.116705

0.000976

00e9bc5189eab5da07647dce57d3ed52fca0bb35

BC2H6NO

[ "C", "C", "N", "B", "O", "H", "H", "H", "H", "H", "H" ]

[ 6, 6, 7, 5, 8, 1, 1, 1, 1, 1, 1 ]

[ [ 4.72643909, 0.46880917, 0.00001489 ], [ 2.50921801, -0.72107683, 0.0000065 ], [ 0.14313619, 0.43188298, -0.00002842 ], [ -2.20979117, -0.85037298, -0.00003335 ], [ -4.49294562, 0.36056364, 0.00002633 ], [ 6.46620429, -0.593601...

0

1

11

5

1

[ [ 0, 1 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 7 ], [ 2, 3 ], [ 2, 8 ], [ 3, 4 ], [ 3, 9 ], [ 4, 10 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ] ]

0.151687

0.010369

0.017159

1.738795

1.748425

1.733249

1.738577

1.742962

1.732805

1.727002

1.736632

1.721456

1.726784

1.731169

1.721012

1.674498

1.735258

1.755449

1.730102

1.734987

1.749635

1.729262

2.467615

2.334629

1.736772

1.747785

1.735664

1.736531

1.743785

1.735573

1.736636

1.747649

1.735528

1.736395

1.743649

1.735437

1.749041

1.746482

1.740924

1.750519

1.734973

1.740711

1.74707

1.734613

1.738982

1.748577

1.733031

1.738769

1.745128

1.73267

1.740612

1.708525

1.711636

1.742109

1.710913

1.713468

1.735785

1.703698

1.706808

1.737282

1.706086

1.708641

1.731933

1.739301

1.766614

1.735765

1.73895

1.759147

1.734913

1.722087

1.693011

1.697175

1.721841

1.694902

1.698882

1.743285

1.75321

1.738118

1.743119

1.750616

1.737711

1.733759

1.746119

1.729496

1.733575

1.741142

1.728853

1.730001

1.739926

1.724833

1.729835

1.737331

1.724427

1.288118

0.029585

0.406489

0.007741

00ebc0a22f400a6a338468adb25b952b33028b8d

ClH3NPS

[ "N", "S", "P", "Cl", "H", "H", "H" ]

[ 7, 16, 15, 17, 1, 1, 1 ]

[ [ 3.90141595, 1.53083363, 1.27139005 ], [ 2.58301676, -0.22309308, -1.12717437 ], [ -0.64766516, -1.55662986, 0.76705535 ], [ -3.5965815, 0.94345183, -0.19524406 ], [ 4.05615465, 3.36432223, 0.75770944 ], [ 5.61251419, 0.8387908...

0

1

7

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 6 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.151544

0.01969

0.029637

0.758367

0.735323

0.754567

0.758463

0.733621

0.755078

0.745009

0.721966

0.741209

0.745105

0.720263

0.74172

0.694052

0.767385

0.748173

0.762706

0.767417

0.747725

0.763142

1.225034

1.005618

0.758344

0.731744

0.754921

0.758351

0.73186

0.755539

0.758276

0.731676

0.754853

0.758284

0.731792

0.755471

0.733649

0.745892

0.75767

0.731897

0.753173

0.757765

0.733924

0.754033

0.755701

0.729928

0.751203

0.755796

0.731955

0.752064

0.758228

0.693509

0.736187

0.759819

0.700257

0.739078

0.751436

0.686717

0.729395

0.753028

0.693466

0.732287

0.750254

0.767452

0.750953

0.764142

0.767424

0.747556

0.764066

0.747348

0.685876

0.728137

0.747205

0.692378

0.73094

0.776443

0.751777

0.773056

0.77641

0.753462

0.773557

0.76675

0.741142

0.763129

0.766818

0.74104

0.763604

0.755239

0.730573

0.751852

0.755206

0.732258

0.752354

0.467422

0.022174

0.258597

0.00206

00ebef1f6795c8940988b9e78deb6794575b7ffb

H3P3Si

[ "P", "Si", "P", "P", "H", "H", "H" ]

[ 15, 14, 15, 15, 1, 1, 1 ]

[ [ 4.31438629, 0.00004355, 0.72159011 ], [ 0.6302424, 0.00009292, -1.40986611 ], [ -2.63094712, 1.94017978, 0.3687145 ], [ -2.63083543, -1.94025671, 0.36861696 ], [ 5.42137252, 1.95234011, -0.74976 ], [ 5.42036609, -1.95400238, ...

0

1

7

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 1, 6 ], [ 2, 3 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.064203

0.029914

0.034207

0.744292

0.729101

0.744084

0.744174

0.721889

0.743263

0.725019

0.709829

0.724811

0.724901

0.702617

0.72399

0.677157

0.773673

0.760982

0.770724

0.773411

0.754508

0.769313

1.225833

0.898453

0.750583

0.728983

0.747482

0.750429

0.723833

0.7472

0.750544

0.728945

0.747443

0.75039

0.723794

0.747161

0.728843

0.734619

0.745469

0.725658

0.743916

0.745453

0.72253

0.743898

0.742726

0.722915

0.741173

0.74271

0.719787

0.741155

0.747762

0.688156

0.727419

0.747189

0.685913

0.727032

0.736227

0.676621

0.715884

0.735654

0.674379

0.715497

0.736924

0.750275

0.744768

0.751054

0.749986

0.734098

0.749348

0.736247

0.685387

0.720454

0.735595

0.682941

0.719771

0.784582

0.768939

0.786087

0.784141

0.765988

0.78548

0.759837

0.739995

0.759175

0.759718

0.734897

0.758622

0.745147

0.729504

0.746651

0.744705

0.726552

0.746044

0.454376

0.025154

0.255828

0.001566

00ed836d766a466fd908572ad73890ecfe489ec9

BeH2LiPSi

[ "Li", "P", "Si", "Be", "H", "H" ]

[ 3, 15, 14, 4, 1, 1 ]

[ [ 2.68888015, 3.1988436, 0.16382173 ], [ -1.11906544, 1.33201178, -0.05857324 ], [ 1.74197082, -1.67087922, -0.01872041 ], [ -3.53656257, -1.52229171, 0.10332042 ], [ 4.11983713, 0.21156817, 0.04457588 ], [ -5.17792375, -3.42172...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 4 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ] ]

0.073382

0.024177

0.029135

0.563995

0.559647

0.559997

0.564224

0.556683

0.559695

0.550483

0.546135

0.546484

0.550711

0.54317

0.546183

0.51755

0.581335

0.581199

0.576577

0.58134

null

0.830925

0.707439

0.56481

0.561991

0.560291

0.564792

0.559713

0.560091

0.564773

0.561954

0.560254

0.564755

0.559676

0.560053

0.560761

0.558907

0.566762

0.561221

0.56205

0.566837

0.559976

0.56208

0.564995

0.559454

0.560283

0.56507

0.558209

0.560313

0.562514

0.526776

0.543552

0.561809

0.526899

0.543622

0.553792

0.518054

0.53483

0.553086

0.518177

0.534899

0.554544

0.562359

0.568796

0.561228

0.562316

0.563752

0.560039

0.555377

0.523811

0.539306

0.554702

0.523777

0.539213

0.589542

0.584925

0.586371

0.589479

0.583866

0.586222

0.564078

0.557284

0.559924

0.564163

0.55528

0.559734

0.559009

0.554392

0.555838

0.558946

0.553333

0.555689

0.384255

0.016052

0.150645

0.003592

00eea5401f9adea0bebffa45975512a70f5d4146

CH2LiNSi

[ "Li", "Si", "C", "N", "H", "H" ]

[ 3, 14, 6, 7, 1, 1 ]

[ [ 2.03332245, 2.5648028, 1.04242804 ], [ -1.94588736, 0.25384308, -0.1690399 ], [ 0.59090368, -1.54366889, 0.88434726 ], [ 2.07686768, -0.15173951, -0.90343371 ], [ 1.28606508, -3.21247848, 1.84984569 ], [ 2.68364634, -1.2005575...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 4 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.064628

0.025865

0.034086

0.742791

0.745739

0.739749

0.742987

0.743127

0.739937

0.733351

0.736298

0.730309

0.733547

0.733687

0.730497

0.711422

0.744923

0.754538

0.743846

0.744982

null

1.148892

1.020311

0.747611

0.749362

0.745814

0.747609

0.747815

0.746012

0.74761

0.749361

0.745813

0.747608

0.747814

0.746011

0.73754

0.739051

0.742953

0.744766

0.739423

0.743057

0.74367

0.73969

0.74173

0.743543

0.7382

0.741834

0.742447

0.738468

0.746931

0.719161

0.729834

0.748443

0.722346

0.732079

0.7415

0.71373

0.724403

0.743013

0.716915

0.726648

0.744362

0.747001

0.759358

0.746245

0.746955

0.75488

0.745581

0.734944

0.709887

0.720251

0.734757

0.712716

0.722383

0.752818

0.755098

0.750132

0.752888

0.754736

0.75037

0.739839

0.741805

0.736905

0.739959

0.739682

0.73697

0.734967

0.737246

0.732281

0.735036

0.736884

0.732518

0.462923

0.02521

0.251466

0.004764

00ef963c8e160739fa13d597ea1b96d5426cd1c2

BH3Mg

[ "B", "Mg", "H", "H", "H" ]

[ 5, 12, 1, 1, 1 ]

[ [ 2.855973, 0.00000134, 0.00018187 ], [ -1.45865639, -0.00000192, -0.00035115 ], [ 4.10388739, -1.88852438, 0.00068351 ], [ 4.10388359, 1.88852942, 0.00068343 ], [ -4.69162951, 0.00002598, 0.00500326 ] ]

0

1

5

2

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 4 ] ]

[ [ 0, 1 ] ]

0.066319

0.005106

0.007567

0.427415

0.427881

0.426435

0.427398

0.427601

0.426386

0.423793

0.424259

0.422813

0.423776

0.423979

0.422763

0.402117

0.435439

0.438253

0.433677

0.435412

0.437544

0.433605

0.501134

0.630557

0.417288

0.420612

0.417659

0.41727

0.420161

0.417628

0.417267

0.420591

0.417638

0.417248

0.42014

0.417607

0.438698

0.43127

0.429703

0.431718

0.428956

0.429688

0.431527

0.428937

0.42919

0.431206

0.428443

0.429176

0.431014

0.428424

0.426909

0.41711

0.416776

0.426866

0.417077

0.416771

0.424967

0.415169

0.414835

0.424925

0.415135

0.41483

0.421725

0.421982

0.429148

0.42188

0.421957

0.42853

0.421893

0.424958

0.417165

0.416726

0.424907

0.417159

0.416716

0.4355

0.435544

0.434793

0.435477

0.435394

0.434773

0.429085

0.430723

0.428332

0.429077

0.430533

0.428322

0.429284

0.429328

0.428577

0.429261

0.429178

0.428557

0.336669

0.00319

0.081722

0.000145

00efe2bee79242940787ff82985b51da88373451

CClFS

[ "F", "C", "S", "Cl" ]

[ 9, 6, 16, 17 ]

[ [ 0.0468971, 2.96134614, 0 ], [ -0.23715952, 0.46748932, 0 ], [ -2.90954211, -0.92703195, 0 ], [ 2.71610374, -0.92172278, 0 ] ]

0

1

4

1

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]

0.103999

0.034165

0.046264

0.504863

0.511604

0.505315

0.504698

0.498629

0.504295

0.498417

0.505159

0.49887

0.498252

0.492184

0.49785

0.50759

0.522438

0.523734

0.522091

0.522297

0.514175

0.521014

0.72558

0.591017

0.513839

0.514985

0.514106

0.51371

0.505565

0.513594

0.513838

0.514985

0.514105

0.513709

0.505564

0.513593

0.501902

0.51564

0.524747

0.527024

0.524713

0.524616

0.518855

0.52414

0.523894

0.526172

0.52386

0.523764

0.518002

0.523287

0.511452

0.493311

0.504691

0.511502

0.489177

0.504676

0.508283

0.490141

0.501521

0.508332

0.486007

0.501507

0.51112

0.516653

0.524118

0.51738

0.516395

0.510304

0.515931

0.508879

0.490496

0.502752

0.508905

0.485225

0.502544

0.519128

0.521566

0.519239

0.519063

0.512516

0.518571

0.513265

0.515062

0.513442

0.513103

0.504492

0.512432

0.509528

0.511965

0.509638

0.509463

0.502915

0.50897

0.320885

0.023542

0.164432

0.002261

00f06024d41cc433e28f3aee9c9ce65d3d7caed7

H2P2S2

[ "P", "P", "S", "S", "H", "H" ]

[ 15, 15, 16, 16, 1, 1 ]

[ [ 3.75093471, 0.00000278, 0.84257833 ], [ 0.44048247, -0.00001824, -1.80846519 ], [ -2.18846882, 1.99505537, 0.48465791 ], [ -2.18849398, -1.99503723, 0.48467721 ], [ 5.01905556, 1.93400882, -0.53313033 ], [ 5.01900442, -1.93410...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.089335

0.034563

0.042716

0.607327

0.583133

0.606674

0.607248

0.574226

0.605976

0.589516

0.565322

0.588863

0.589437

0.556415

0.588165

0.543546

0.633065

0.608001

0.630289

0.632926

0.601558

0.629504

1.051405

0.756102

0.617313

0.585208

0.614395

0.61719

0.578832

0.613978

0.617276

0.58517

0.614357

0.617152

0.578794

0.613941

0.580736

0.596822

0.613659

0.583149

0.611841

0.613638

0.579826

0.611872

0.611259

0.580749

0.609441

0.611238

0.577426

0.609472

0.61137

0.541956

0.593126

0.611006

0.53996

0.59322

0.601226

0.531812

0.582982

0.600862

0.529816

0.583076

0.602754

0.620306

0.600945

0.619956

0.620068

0.589492

0.618421

0.602162

0.536347

0.586866

0.601736

0.533811

0.586683

0.640237

0.613155

0.640444

0.64

0.6088

0.639976

0.621435

0.591309

0.6203

0.621335

0.585299

0.619792

0.606772

0.57969

0.60698

0.606536

0.575336

0.606511

0.343955

0.025659

0.231071

0.00207

00f1b185319ea451c94cde342ba085ccbb138351

BH2LiOSi

[ "Li", "Si", "B", "O", "H", "H" ]

[ 3, 14, 5, 8, 1, 1 ]

[ [ 1.42764774, 3.81181546, 0.02935539 ], [ 2.3321578, -0.76381669, 0.0488192 ], [ -1.09900391, -0.24256441, 0.02041976 ], [ -3.67451929, -0.11071848, -0.0654804 ], [ 0.1078499, -0.42353201, -2.26266699 ], [ -4.46386085, -0.502292...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]

0.084279

0.018642

0.027436

0.713199

0.715313

0.709905

0.713166

0.713338

0.709863

0.704651

0.706765

0.701357

0.704618

0.70479

0.701315

0.689381

0.729446

0.739844

0.728676

0.729322

null

1.059589

0.935534

0.724705

0.726656

0.722808

0.72466

0.725466

0.722956

0.724697

0.726648

0.7228

0.724652

0.725458

0.722948

0.709712

0.72539

0.727394

0.729037

0.723748

0.727315

0.72827

0.723872

0.72623

0.727873

0.722584

0.726151

0.727106

0.722708

0.718068

0.694263

0.702897

0.71783

0.696469

0.703391

0.713068

0.689263

0.697897

0.71283

0.691469

0.698391

0.718721

0.721474

0.733661

0.720674

0.72135

0.730427

0.719964

0.714215

0.691817

0.700861

0.713977

0.693954

0.701283

0.729666

0.731209

0.726583

0.729596

0.731451

0.726789

0.713945

0.714464

0.710639

0.713894

0.713506

0.710659

0.71283

0.714373

0.709747

0.71276

0.714616

0.709954

0.497737

0.01962

0.197756

0.003608

00f1b5cdc4f93f587e01549622b2ab6d7383f793

B3H4P

[ "B", "B", "P", "B", "H", "H", "H", "H" ]

[ 5, 5, 15, 5, 1, 1, 1, 1 ]

[ [ 2.49091255, 0.00000192, 0.43546818 ], [ 0.86767317, -2.482368, -0.42423681 ], [ -1.56727825, -0.00000108, 0.08435168 ], [ 0.86767064, 2.4823694, -0.4242363 ], [ 4.00884069, -0.00000289, 2.10437158 ], [ 0.80814935, -4.63249129,...

0

1

8

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]

0.139457

0.016117

0.020107

1.032173

1.033188

1.031356

1.032077

1.029457

1.030831

1.02051

1.021525

1.019693

1.020414

1.017794

1.019169

0.987973

1.058413

1.069545

1.056182

1.058241

1.064512

1.055401

1.266808

1.356453

1.031938

1.037658

1.032211

1.031829

1.034231

1.031899

1.031892

1.037612

1.032165

1.031783

1.034185

1.031852

1.052341

1.051738

1.05032

1.052556

1.048898

1.050266

1.050404

1.048681

1.04865

1.050886

1.047227

1.048595

1.048733

1.047011

1.030928

1.009423

1.015422

1.030835

1.007933

1.015171

1.024737

1.003232

1.009232

1.024644

1.001743

1.008981

1.018369

1.032285

1.047893

1.033421

1.032108

1.041893

1.032633

1.024772

1.006443

1.012124

1.024663

1.004845

1.011732

1.05044

1.054389

1.050739

1.050255

1.052273

1.050344

1.034153

1.038128

1.03382

1.034089

1.035063

1.033408

1.031378

1.035328

1.031678

1.031194

1.033212

1.031283

0.781755

0.020341

0.209514

0.00676

00f2b9dd27b2089bc25cd0e6eac242700a85e6da

Al2H3OP

[ "O", "P", "Al", "Al", "H", "H", "H" ]

[ 8, 15, 13, 13, 1, 1, 1 ]

[ [ 3.05689978, 0.00075588, 0.03151994 ], [ -2.81357294, -0.00086112, 0.00874655 ], [ 0.5536867, -2.500872, -0.01118412 ], [ 0.55195056, 2.50133792, -0.01118507 ], [ 4.86915596, 0.00145936, -0.04644558 ], [ 1.7438192, -5.2251425, ...

0

1

7

4

1

[ [ 0, 2 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ] ]

[ [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.115766

0.016208

0.023375

0.803414

0.799129

0.800605

0.803287

0.794968

0.799801

0.790876

0.786591

0.788067

0.790749

0.78243

0.787263

0.757509

0.838141

0.835976

0.835844

0.837871

0.83076

0.834037

1.461341

1.180206

0.816433

0.80846

0.815022

0.816295

0.805529

0.814429

0.816409

0.808436

0.814998

0.816271

0.805505

0.814405

0.807716

0.816681

0.822121

0.816329

0.819102

0.822002

0.814901

0.81886

0.820402

0.81461

0.817383

0.820283

0.813182

0.817141

0.817836

0.779652

0.799244

0.817901

0.781363

0.799608

0.809099

0.770914

0.790507

0.809164

0.772626

0.790871

0.815

0.81519

0.821869

0.815498

0.81495

0.815394

0.813564

0.81388

0.780052

0.798385

0.813915

0.781751

0.798674

0.848311

0.842162

0.846123

0.848031

0.841801

0.845885

0.821315

0.81461

0.818422

0.821178

0.812172

0.817914

0.816275

0.810126

0.814088

0.815995

0.809765

0.813849

0.577769

0.019069

0.218945

-0.000783

00f2f1d2707fdfb152bab7f7fc96aac7906ebd55

Al2BH4P

[ "B", "P", "Al", "Al", "H", "H", "H", "H" ]

[ 5, 15, 13, 13, 1, 1, 1, 1 ]

[ [ 0.05537151, 2.05611989, 0.00336476 ], [ -0.10607314, -1.3813577, 0.0011449 ], [ -4.34280218, 0.27006173, -0.00137928 ], [ 4.02379531, 0.19139571, -0.00138518 ], [ 2.02565936, 3.29902559, 0.00345445 ], [ -1.6854813, 3.54323813,...

0

1

8

4

1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 3 ], [ 3, 6 ], [ 3, 7 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ] ]

0.105798

0.01833

0.022267

0.847108

0.848165

0.846841

0.847012

0.843216

0.845843

0.830683

0.83174

0.830416

0.830586

0.82679

0.829418

0.798989

0.87989

0.884155

0.878465

0.879639

0.877815

0.876413

1.348039

1.13647

0.853113

0.854747

0.854055

0.852994

0.850532

0.853231

0.85306

0.854693

0.854002

0.852941

0.850479

0.853178

0.863241

0.860227

0.861246

0.86137

0.860274

0.861205

0.859048

0.859992

0.858962

0.859086

0.857991

0.858921

0.856765

0.857709

0.854906

0.828967

0.839056

0.855091

0.827266

0.839035

0.844945

0.819005

0.829094

0.84513

0.817304

0.829073

0.847665

0.855429

0.868455

0.858468

0.855246

0.860497

0.856506

0.849365

0.827712

0.836907

0.849533

0.825828

0.836762

0.885072

0.884685

0.885215

0.884828

0.882415

0.884735

0.855544

0.855279

0.85506

0.855477

0.851866

0.854502

0.850325

0.849939

0.850468

0.850081

0.847668

0.849988

0.624872

0.018828

0.201848

0.002118

00f30939e0a84d9fc52cae00658fc67ae41c95ff

BClH3PS

[ "B", "P", "S", "Cl", "H", "H", "H" ]

[ 5, 15, 16, 17, 1, 1, 1 ]

[ [ 4.23654066, 2.1255622, 0.53859993 ], [ 2.87334772, -0.72504703, -1.01381116 ], [ -0.29483417, -0.70665633, 1.28578921 ], [ -3.85170701, 0.535349, -0.53454594 ], [ 6.35773662, 2.64412123, -0.0019376 ], [ 3.10504252, 3.38202823,...

0

1

7

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 6 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.067108

0.027249

0.034218

0.718129

0.701675

0.717066

0.718095

0.696884

0.716568

0.703873

0.687419

0.70281

0.70384

0.682628

0.702313

0.670725

0.733978

0.721584

0.730983

0.733899

0.717773

0.730485

0.981992

0.908905

0.713236

0.694609

0.711727

0.713189

0.691365

0.711497

0.713172

0.694545

0.711663

0.713126

0.691301

0.711434

0.701105

0.722357

0.728005

0.710024

0.726178

0.728

0.708779

0.726194

0.725922

0.707941

0.724096

0.725918

0.706697

0.724112

0.71318

0.663792

0.69708

0.713074

0.665391

0.697325

0.705815

0.656427

0.689715

0.705709

0.658026

0.68996

0.704187

0.716139

0.705932

0.715599

0.716023

0.699383

0.714623

0.705207

0.656794

0.691426

0.705074

0.658226

0.691491

0.727092

0.708508

0.726484

0.726999

0.706777

0.726193

0.712255

0.692886

0.711106

0.712223

0.689988

0.710761

0.703833

0.685249

0.703225

0.70374

0.683518

0.702934

0.469664

0.023992

0.207484

0.003048

00f35de0bb217ea2f7846b826d0c8de26f888f78

B2CLiN

[ "N", "C", "B", "Li", "B" ]

[ 7, 6, 5, 3, 5 ]

[ [ 2.35778889, 0.96621552, 0.00026387 ], [ -0.12321149, 1.10906036, -0.00033968 ], [ -1.685151, -1.83079849, 0.00017647 ], [ -4.00823202, 1.45728577, 0.00010044 ], [ 1.3748694, -1.53572033, -0.00020585 ] ]

0

1

5

1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ] ]

0.021654

0.036105

0.043097

0.685101

0.697514

0.68351

0.685105

0.694457

0.683604

0.678331

0.690744

0.676741

0.678336

0.687687

0.676834

0.68181

0.704449

0.721749

0.706107

0.704381

null

1.010072

1.079732

0.697531

0.712925

0.697284

0.697425

0.710689

0.697381

0.69753

0.712923

0.697283

0.697424

0.710688

0.69738

0.684958

0.692431

0.697999

0.708829

0.696139

0.697975

0.707721

0.696236

0.697115

0.707946

0.695256

0.697092

0.706837

0.695353

0.692008

0.680519

0.681367

0.693507

0.68277

0.68339

0.688318

0.676828

0.677677

0.689816

0.679079

0.6797

0.686313

0.697432

0.717686

0.698461

0.697278

0.712762

0.697827

0.68419

0.675025

0.675187

0.683987

0.67676

0.677069

0.699229

0.709642

0.698004

0.69924

0.70866

0.698075

0.688329

0.699652

0.686993

0.688338

0.697176

0.686926

0.687738

0.698151

0.686514

0.687749

0.69717

0.686584

0.436925

0.029328

0.214249

0.005811

00f3629639832d9da0869cff1ef97111ed7776eb

Al2H3LiS

[ "Al", "S", "Al", "Li", "H", "H", "H" ]

[ 13, 16, 13, 3, 1, 1, 1 ]

[ [ 3.52301543, 0.7789524, 0.23872633 ], [ -0.00003362, -2.03526249, -0.32295636 ], [ -3.52297523, 0.77897999, 0.23873288 ], [ -0.00002032, 4.25723665, -0.83098636 ], [ 5.59207908, -1.20613105, 1.26575243 ], [ -0.00001986, -4.3672...

0

1

7

4

1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]

0.070469

0.012747

0.018472

0.586837

0.589037

0.585979

0.586826

0.584337

0.585133

0.573523

0.575723

0.572665

0.573512

0.571023

0.571819

0.553965

0.608818

0.615994

0.609047

0.608685

null

1.13749

0.823105

0.590654

0.595327

0.591227

0.590597

0.591275

0.590248

0.590613

0.595287

0.591187

0.590557

0.591235

0.590208

0.601853

0.595558

0.594804

0.596886

0.593223

0.594792

0.594365

0.593024

0.593002

0.595084

0.591421

0.59299

0.592563

0.591223

0.594755

0.570085

0.579514

0.59468

0.569226

0.579657

0.586798

0.562128

0.571557

0.586723

0.561269

0.5717

0.594274

0.594118

0.607124

0.596798

0.594028

0.600399

0.594609

0.591096

0.569253

0.57863

0.591049

0.568171

0.578648

0.621922

0.623475

0.620939

0.621865

0.620935

0.620604

0.597305

0.598424

0.595797

0.597291

0.595242

0.595334

0.592907

0.59446

0.591925

0.592851

0.591921

0.591589

0.431901

0.01098

0.151536

-0.000143

00f3de185ed9a26dea6801706dd7726165a09739

CH4MgNPS

[ "C", "S", "P", "N", "Mg", "H", "H", "H", "H" ]

[ 6, 16, 15, 7, 12, 1, 1, 1, 1 ]

[ [ 3.50319154, 0.42660853, 2.19461587 ], [ 2.47587484, -0.35416105, -0.96248315 ], [ -2.73899628, 1.61329001, 0.46538953 ], [ -0.0068064, 1.69794125, -1.33066577 ], [ -1.97534445, -2.98409738, 0.13871494 ], [ 1.81992029, 0.717258...

0

1

9

5

1

[ [ 0, 1 ], [ 0, 5 ], [ 0, 6 ], [ 0, 7 ], [ 1, 3 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ], [ 3, 8 ] ]

[ [ 0, 1 ], [ 1, 3 ], [ 1, 4 ], [ 2, 3 ], [ 2, 4 ] ]

0.011028

0.02732

0.03558

0.999322

0.989241

0.995396

0.999271

0.983604

0.995233

0.978886

0.968804

0.97496

0.978834

0.963168

0.974796

0.928666

1.005146

1.00088

1.0012

1.005074

0.996631

1.000835

1.530778

1.404859

0.993484

0.980517

0.990617

0.993362

0.977291

0.990711

0.9934

0.980433

0.990532

0.993277

0.977206

0.990627

0.989156

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1.004348

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0.999912

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0.99996

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0.984044

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1.01607

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0.992412

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0.972696

0.980938

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0.980787

0.611482

0.035242

0.343765

0.003043

00f4420bacb387326314d63e59b08ae7b19e0b12

BH2PSi2

[ "B", "Si", "Si", "P", "H", "H" ]

[ 5, 14, 14, 15, 1, 1 ]

[ [ 2.653851, 2.25123379, 0.06846582 ], [ 4.00140352, -0.84780685, -0.04275292 ], [ -0.41442495, 0.52582651, -0.0011841 ], [ -4.25548366, -0.31988433, -0.01636616 ], [ 5.7844213, -2.95541365, 0.43681894 ], [ -3.56315649, -2.867500...

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1

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0.054407

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0.577166

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0.598278

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0.603352

0.59724

0.604745

0.375832

0.029092

0.202967

0.002032

00f531436193f1ff2f93648550f3aeef5c34d00c

BBeCH5Mg

[ "B", "Mg", "Be", "C", "H", "H", "H", "H", "H" ]

[ 5, 12, 4, 6, 1, 1, 1, 1, 1 ]

[ [ 6.06049533, 0.00147723, 0.00187122 ], [ 1.71193067, -0.00131567, -0.00182699 ], [ -3.01263309, -0.00072902, 0.00014073 ], [ -6.19284734, 0.00098556, 0.0010175 ], [ 7.32359534, 1.88571327, 0.00332743 ], [ 7.32782882, -1.8798589...

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1

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[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 3, 6 ], [ 3, 7 ], [ 3, 8 ] ]

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0.96913

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0.969

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0.969054

1.007783

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0.987491

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0.983337

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0.980306

0.983342

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0.980308

0.771531

0.011304

0.182585

0.003992

00f8110a746d1a03415b04421b0750c33b2d4210

BeC2H4Mg

[ "C", "C", "Be", "Mg", "H", "H", "H", "H" ]

[ 6, 6, 4, 12, 1, 1, 1, 1 ]

[ [ 4.86692633, 0.988552, 0.00000418 ], [ 3.29472367, -0.99844134, 0.0000177 ], [ 0.15102844, -0.60932064, -0.00003419 ], [ -4.46112027, 0.16696314, -0.00001587 ], [ 6.91322604, 0.81045831, 0.00002756 ], [ 4.1758555, 2.9229168, ...

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1

8

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 6 ], [ 2, 3 ], [ 3, 7 ] ]

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0.143768

0.011915

0.016688

0.95716

0.960816

0.953445

0.957201

0.958959

0.95344

0.948456

0.952113

0.944741

0.948497

0.950255

0.944737

0.917189

0.958707

0.968889

0.954596

0.958665

0.966923

0.954422

1.279134

1.245449

0.944509

0.952323

0.943402

0.94444

0.950872

0.943429

0.944395

0.95221

0.943288

0.944327

0.950758

0.943315

0.976033

0.961741

0.964481

0.969197

0.961011

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0.968236

0.961039

0.963109

0.967826

0.959639

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0.959668

0.958211

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0.957713

0.937499

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0.953991

0.932766

0.934025

0.953492

0.933278

0.934301

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0.945466

0.961507

0.943346

0.945395

0.958553

0.943229

0.949034

0.930368

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0.930776

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0.967647

0.970539

0.973592

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0.961753

0.953523

0.956507

0.960234

0.953477

0.957595

0.961506

0.954681

0.957573

0.960626

0.954625

0.732589

0.015772

0.196743

0.003643

00f8ce1867fe3fbf82733058cec27f2b7cd8b6cb

AlBeH3Mg2

[ "Be", "Mg", "Al", "Mg", "H", "H", "H" ]

[ 4, 12, 13, 12, 1, 1, 1 ]

[ [ 8.31840511, 1.47536951, 0.00264452 ], [ 3.82043047, -0.05492421, -0.00334129 ], [ -1.20542964, -1.5457246, 0.00109745 ], [ -5.62327495, 1.20443043, 0.00013263 ], [ 10.73170703, 2.28819047, 0.01600498 ], [ -1.67331923, -4.55660...

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1

7

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.039533

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0.393322

0.398115

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0.391125

0.384648

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0.388703

0.38245

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0.413443

0.406996

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0.4064

0.587256

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0.377271

0.38639

0.377045

0.377275

0.385648

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0.377179

0.386299

0.376954

0.377183

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0.416361

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0.406607

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0.386567

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0.399001

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0.431565

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0.406366

0.410372

0.404356

0.407215

0.41095

0.40592

0.407212

0.410792

0.406006

0.303012

0.00623

0.083605

-0.002784

00f9392473cbf11c6f5582666137c454143d58f3

BH2Li2P

[ "Li", "P", "B", "Li", "H", "H" ]

[ 3, 15, 5, 3, 1, 1 ]

[ [ 0.76840993, 3.14686782, 0.00025185 ], [ -1.87689743, -0.1641963, -0.00012109 ], [ 1.4691862, -0.79781813, 0.00015429 ], [ 5.33247084, -0.39267435, -0.00025229 ], [ -3.21586977, -2.49328653, 0.00112494 ], [ 2.3784766, -2.918595...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 2, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 3 ] ]

0.08619

0.021612

0.02635

0.553177

0.553798

0.55036

0.553371

0.554388

0.550663

0.543532

0.544153

0.540714

0.543725

0.544742

0.541017

0.520226

0.564264

0.575324

0.564181

0.564354

null

0.835523

0.763709

0.55653

0.559441

0.553392

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0.559433

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0.547106

0.365503

0.014381

0.165896

0.004559

00f951ff354c8f95c697444e7e8db3ea8f512983

BCH4PS

[ "B", "S", "P", "C", "H", "H", "H", "H" ]

[ 5, 16, 15, 6, 1, 1, 1, 1 ]

[ [ 0.8641949, 1.3421463, 0.00066208 ], [ 3.88095714, -0.11137737, -0.00034429 ], [ -2.19079582, -0.49298723, 0.00059431 ], [ -5.20782589, 0.3135331, -0.00116127 ], [ 0.7850741, 3.57748859, 0.00122162 ], [ 3.16373137, -2.55325616,...

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1

8

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 2, 3 ] ]

0.045065

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0.965629

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0.972456

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0.970236

0.959282

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0.957727

0.959196

0.94757

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0.918845

0.990766

0.992868

0.987907

0.990611

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0.986954

1.393954

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0.6872

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0.004231

00f967052aa27cf34e4de53f1d0bae5f5f3dd92a

AlBeH2MgP

[ "Be", "P", "Al", "Mg", "H", "H" ]

[ 4, 15, 13, 12, 1, 1 ]

[ [ 0.4204765, 1.80880882, 0.00056938 ], [ -3.22481086, 1.27295084, -0.00010157 ], [ -1.12417737, -2.25655272, 0.00003469 ], [ 4.946314, 0.44464371, -0.00018175 ], [ -0.35298466, -5.13112927, 0.00015414 ], [ 8.08210439, -0.3350243...

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1

6

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 2, 4 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ] ]

0.056232

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0.432705

0.431735

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0.430266

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0.421957

0.420776

0.419806

0.422123

0.418337

0.419504

0.39935

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0.464079

0.461254

0.463463

0.461141

0.460384

0.691869

0.641938

0.428267

0.427824

0.426442

0.428262

0.425824

0.426253

0.428191

0.427748

0.426366

0.428186

0.425748

0.426177

0.444146

0.442094

0.454231

0.452564

0.452119

0.454288

0.451537

0.4522

0.452582

0.450916

0.450471

0.45264

0.449889

0.450551

0.43914

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0.431519

0.402786

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0.415351

0.430256

0.427005

0.434193

0.426797

0.426969

0.429896

0.42595

0.43574

0.411429

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0.42234

0.467183

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0.437293

0.440494

0.440072

0.436807

0.438996

0.439974

0.436028

0.438934

0.285415

0.0176

0.127142

0.0001

00fb06284e51c4077497b2407445df3335eba158

B2BeC2H8

[ "Be", "B", "C", "B", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 4, 5, 6, 5, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ [ 4.67599017, 0.20542952, 0.41932926 ], [ 1.5022277, 1.59255494, -0.30433137 ], [ -0.9703694, -0.02645892, -0.59980965 ], [ -3.07463424, 1.62118818, 0.54905937 ], [ -0.84874161, -2.84315216, 0.03633311 ], [ 6.94097515, -0.772350...

0

1

13

5

1

[ [ 0, 1 ], [ 0, 5 ], [ 1, 2 ], [ 1, 6 ], [ 2, 3 ], [ 2, 4 ], [ 2, 7 ], [ 3, 8 ], [ 3, 9 ], [ 4, 10 ], [ 4, 11 ], [ 4, 12 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 2, 4 ] ]

0.091349

0.007366

0.011489

1.740965

1.749749

1.736682

1.74097

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1.736403

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1.733631

1.720563

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1.730477

1.720284

1.664342

1.743353

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1.743216

1.76197

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2.253211

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1.759827

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1.703206

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1.702627

1.700656

1.755113

1.767512

1.751767

1.755082

1.765658

1.751536

1.735819

1.74971

1.732865

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1.747099

1.732553

1.73634

1.748738

1.732993

1.736308

1.746884

1.732762

1.375852

0.019674

0.316845

0.009102

00fb7dbb4a782ee15607864d95de0993134cf182

CHN2Na

[ "C", "N", "N", "Na", "H" ]

[ 6, 7, 7, 11, 1 ]

[ [ 2.63148326, 0.47190305, 0.93496824 ], [ 1.23360323, 1.26346405, -0.79251167 ], [ 0.9119256, -1.72415209, -0.17486628 ], [ -2.76760841, 0.14884735, 0.16669296 ], [ 1.98931418, -2.61330479, -1.49389668 ] ]

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1

5

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ], [ 2, 4 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 0, 3 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.127164

0.034044

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0.605242

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0.606172

0.605468

0.603563

0.61128

0.613474

0.611004

0.611245

0.610914

0.610819

1.110404

1.017526

0.617972

0.616967

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0.315562

0.027328

0.270128

0.00062

00fd345337ac558a456a2d0c915288c5ed12ab47

AlH5SSi2

[ "Si", "S", "Al", "Si", "H", "H", "H", "H", "H" ]

[ 14, 16, 13, 14, 1, 1, 1, 1, 1 ]

[ [ 3.0527879, 0.10843978, 0.81929677 ], [ -9.3e-7, 2.31157991, -0.99726422 ], [ 6.6e-7, -2.90770759, -0.62773254 ], [ -3.0527878, 0.10843824, 0.81929662 ], [ 5.40715787, 0.76549338, -0.54946522 ], [ 3.34672061, 0.87009359, 3....

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0.131283

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0.956807

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0.949521

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0.936481

0.943782

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0.942575

0.901125

0.9979

0.989658

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0.997643

0.982526

0.991372

1.544762

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1.021636

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1.007962

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0.971146

0.98509

0.977581

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0.978284

0.977331

0.963907

0.97773

0.734522

0.016775

0.222238

-0.001033

00fddfe7c13751f11c578f83dcc72a723b35b895

Be2H3LiN2

[ "Be", "Li", "N", "N", "Be", "H", "H", "H" ]

[ 4, 3, 7, 7, 4, 1, 1, 1 ]

[ [ 0.31256152, 0.7327052, 0.06374483 ], [ 4.95008504, -1.81670674, -0.87300786 ], [ 3.07563797, 0.48711567, 0.58853243 ], [ -2.51602155, 0.59814058, -0.64505555 ], [ -4.4402065, -1.09616614, 0.53840268 ], [ 3.83935168, 1.67527974...

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0.116747

0.013945

0.022455

0.978066

0.973194

0.963611

0.97866

0.972858

0.965313

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0.9639

0.954317

0.969366

0.963564

0.956019

0.896076

0.961158

0.96389

0.948667

0.961491

null

1.227297

1.30788

0.966831

0.963042

0.956555

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0.964341

0.957948

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0.951427

0.959307

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0.959717

0.957977

0.947653

0.664547

0.021188

0.257845

0.007901

00fe54cd0d4fc7b351c17ba284e01269dfb8e048

BBeH2NS

[ "Be", "S", "B", "N", "H", "H" ]

[ 4, 16, 5, 7, 1, 1 ]

[ [ 2.3855013, 2.56851894, 0.00001873 ], [ 1.65916158, -0.97520163, 0.0000861 ], [ -1.59899651, -0.2249603, -0.00102723 ], [ -3.87344809, 0.33791414, 0.00102374 ], [ 3.01997975, 4.9844179, -0.0001628 ], [ -5.70039082, 0.74680805, ...

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1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 2, 3 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.176368

0.018297

0.025438

0.81099

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0.806397

0.811035

0.806521

0.806165

0.802172

0.801177

0.797578

0.802216

0.797703

0.797347

0.764496

0.816144

0.819136

0.811359

0.81605

0.815707

0.810939

1.076646

1.098027

0.806121

0.809416

0.803751

0.806035

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0.809363

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0.805982

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0.803608

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0.808098

0.816103

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0.8116

0.816063

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0.814806

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0.790859

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0.782371

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0.804164

0.776349

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0.805454

0.777752

0.788097

0.796712

0.809063

0.818837

0.806722

0.808991

0.813972

0.806228

0.80244

0.777335

0.786839

0.802019

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0.818894

0.817397

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0.807678

0.806674

0.803816

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0.80357

0.804665

0.803168

0.80099

0.80468

0.801769

0.800742

0.584453

0.020119

0.186327

0.005814

00ff9143d80c909ab45396829c953c03e0da1bcc

AlH4PSi2

[ "Al", "Si", "P", "Si", "H", "H", "H", "H" ]

[ 13, 14, 15, 14, 1, 1, 1, 1 ]

[ [ 3.57767764, 0.00047169, 0.66656242 ], [ 0.06987418, 2.32959417, -0.63938385 ], [ -3.27140247, 0.00068479, 0.77009681 ], [ 0.06915944, -2.33071344, -0.63878572 ], [ 6.53218045, -0.00450599, 0.8841937 ], [ -0.55315462, 4.1919372...

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1

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4

1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ] ]

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0.079652

0.022981

0.027244

0.800518

0.793893

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0.800406

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0.799675

0.781482

0.774856

0.7818

0.781369

0.768919

0.780638

0.747643

0.84524

0.840095

0.842771

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0.833675

0.840689

1.281279

0.966914

0.806826

0.799274

0.806585

0.806687

0.794567

0.805815

0.806778

0.799225

0.806536

0.806639

0.794519

0.805767

0.815766

0.819038

0.822424

0.813207

0.821667

0.822396

0.810553

0.821376

0.81983

0.810613

0.819073

0.819802

0.807959

0.818783

0.815214

0.770621

0.796129

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0.768193

0.795545

0.802729

0.758136

0.783645

0.802301

0.755708

0.78306

0.807338

0.805494

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0.80821

0.805268

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0.807384

0.76894

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0.806882

0.766418

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0.85983

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0.848041

0.859214

0.82093

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0.820845

0.807031

0.820052

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0.805107

0.814409

0.812618

0.80262

0.813793

0.557926

0.022014

0.228091

-0.000692

0100e6e3c1a180846bbb9736f89cca00a9cef8a1

H6N2OSi

[ "O", "N", "N", "Si", "H", "H", "H", "H", "H", "H" ]

[ 8, 7, 7, 14, 1, 1, 1, 1, 1, 1 ]

[ [ 3.10733777, 1.44025155, 0.17687466 ], [ 2.26168167, -1.11209139, -0.49384601 ], [ -0.16299278, -1.56803181, 0.43430749 ], [ -2.68739986, 0.49406485, -0.08031242 ], [ 4.3873842, 1.1287659, 1.42969253 ], [ 2.10384631, -0.9343418...

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10

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1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 5 ], [ 2, 3 ], [ 2, 6 ], [ 3, 7 ], [ 3, 8 ], [ 3, 9 ] ]

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0.22177

0.012915

0.02145

1.174735

1.166315

1.168482

1.174768

1.165223

1.168803

1.163319

1.1549

1.157066

1.163353

1.153807

1.157388

1.099331

1.168528

1.16407

1.1599

1.168475

1.162923

1.159812

1.971063

1.729401

1.164223

1.156092

1.162116

1.164141

1.156177

1.162559

1.164132

1.156001

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1.16405

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1.164577

1.164283

1.154011

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1.170684

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1.109376

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1.117277

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1.173912

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1.176051

1.177879

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1.173593

1.176188

1.181608

1.172924

1.176271

1.169742

1.160109

1.163808

1.169672

1.162248

1.164076

0.748389

0.024974

0.390937

0.001581

0101ef5d1daf11ed317b3eaa3a246152c2a3ed16

H3PS2Si

[ "Si", "P", "S", "S", "H", "H", "H" ]

[ 14, 15, 16, 16, 1, 1, 1 ]

[ [ 3.49432408, 1.91119103, 0.00004401 ], [ -0.29063111, -0.1302889, -0.00022922 ], [ 0.06398353, -3.74050869, 0.00007748 ], [ -3.240396, 1.97955991, 0.00007916 ], [ 4.83655687, 1.07435057, -2.29806652 ], [ 3.02983106, 4.65894284,...

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1

7

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 0, 6 ], [ 1, 2 ], [ 1, 3 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]

0.088958

0.029148

0.032233

0.754957

0.732731

0.754438

0.754833

0.726393

0.753536

0.737345

0.715118

0.736826

0.737221

0.708781

0.735923

0.695439

0.781047

0.758928

0.776624

0.780842

0.75294

0.775479

1.233281

0.891352

0.754065

0.728509

0.752707

0.753927

0.724004

0.752159

0.754002

0.728446

0.752644

0.753865

0.723941

0.752096

0.736762

0.754185

0.767728

0.743509

0.766034

0.767661

0.740754

0.765811

0.765168

0.740949

0.763474

0.765102

0.738194

0.763251

0.760248

0.696668

0.741546

0.759854

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0.741333

0.75083

0.687251

0.732128

0.750436

0.687053

0.731915

0.751973

0.758799

0.742513

0.758977

0.75857

0.734144

0.757523

0.752171

0.693004

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0.751737

0.692554

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0.783986

0.758254

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0.783767

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0.783716

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0.736695

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0.733037

0.763215

0.753046

0.727314

0.753217

0.752827

0.725192

0.752776

0.503209

0.024211

0.223715

0.000837

0102173aa48b2c5d9a5b3da60ae79721a5c4e858

B2H5MgP

[ "B", "P", "B", "Mg", "H", "H", "H", "H", "H" ]

[ 5, 15, 5, 12, 1, 1, 1, 1, 1 ]

[ [ 2.43616213, 2.7970754, 0.00007111 ], [ 2.31471443, -0.64717143, -0.00006097 ], [ -0.68552089, -2.34296761, -0.0000438 ], [ -3.89941508, 0.46239715, 0.00026751 ], [ 4.36466419, 3.93692067, 0.00000747 ], [ 0.4543281, 3.87303138,...

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1

9

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 6 ], [ 2, 3 ], [ 2, 7 ], [ 3, 8 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.083328

0.01255

0.016162

0.958329

0.958968

0.957007

0.95825

0.955851

0.95654

0.94443

0.945069

0.943109

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0.941952

0.942642

0.902079

0.977349

0.984636

0.974003

0.977205

0.980809

0.973338

1.168014

1.299442

0.945249

0.949477

0.945156

0.945164

0.9468

0.944887

0.945111

0.949339

0.945018

0.945026

0.946662

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0.949089

0.922361

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0.9439

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0.978653

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0.961145

0.963776

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0.961084

0.961403

0.959841

0.957384

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0.957029

0.957209

0.957656

0.956664

0.722384

0.015204

0.203132

0.003179

0102d51e081116ce8d3981128cce7aaf5933715a

AlBeH3LiOP

[ "Be", "Li", "O", "Al", "P", "H", "H", "H" ]

[ 4, 3, 8, 13, 15, 1, 1, 1 ]

[ [ 1.06717465, 2.05335624, 0.01079369 ], [ 0.45219278, -2.84010846, -0.09565077 ], [ -3.00118745, -2.07978093, 0.02701831 ], [ -3.20821771, 1.30865208, -0.00440238 ], [ 4.13523111, 0.00348308, 0.09431435 ], [ -4.4965304, -3.10574...

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1

8

5

1

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 1, 4 ], [ 2, 3 ], [ 2, 5 ], [ 3, 6 ], [ 4, 7 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 1, 4 ], [ 2, 3 ] ]

0.076826

0.014867

0.022603

0.852387

0.85168

0.847102

0.852558

0.847875

0.846865

0.837729

0.837022

0.832444

0.8379

0.833218

0.832207

0.797873

0.862715

0.870086

0.859168

0.862601

null

1.372241

1.186771

0.854854

0.853904

0.851

0.85481

0.851094

0.850772

0.85477

0.853819

0.850915

0.854725

0.851009

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0.851636

0.854135

0.859563

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0.804435

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0.852827

0.851562

0.848767

0.600403

0.019108

0.225858

0.003306

01039158fedfc8ace2a99c4adeaae9c7727cb815

Al2HPSi

[ "Si", "P", "Al", "Al", "H" ]

[ 14, 15, 13, 13, 1 ]

[ [ 0.11038033, 2.65919546, 0.00405682 ], [ -0.00629575, -1.45442331, 0.01390252 ], [ -4.5008491, -0.60119701, -0.01002328 ], [ 4.50003742, -0.59963599, -0.01012021 ], [ -2.84890609, 3.02946175, -0.00060366 ] ]

0

1

5

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ] ]

0.081635

0.041054

0.048961

0.458381

0.456021

0.459544

0.458294

0.450706

0.458564

0.439328

0.436968

0.440491

0.439241

0.431653

0.439512

0.429935

0.483463

0.483044

0.485576

0.483194

0.476502

0.483437

0.941375

0.586445

0.470962

0.46553

0.472158

0.470852

0.461277

0.471398

0.470954

0.465522

0.47215

0.470845

0.46127

0.47139

0.454066

0.460011

0.465533

0.46077

0.465873

0.465513

0.458403

0.465758

0.463158

0.458395

0.463498

0.463138

0.456029

0.463384

0.466039

0.436608

0.456655

0.46625

0.435696

0.456873

0.453242

0.423811

0.443859

0.453454

0.4229

0.444076

0.461058

0.466209

0.468935

0.469498

0.466027

0.460486

0.467411

0.457855

0.431921

0.450801

0.458029

0.430932

0.450889

0.501818

0.49695

0.503643

0.50152

0.494834

0.503214

0.45941

0.453079

0.459821

0.459347

0.449564

0.459327

0.453753

0.448885

0.455578

0.453455

0.446769

0.455149

0.286287

0.022508

0.150925

0.001338

0104d70112c63956f6fe229ea52f3b17704ef4f9

C2FH3Si

[ "C", "Si", "C", "F", "H", "H", "H" ]

[ 6, 14, 6, 9, 1, 1, 1 ]

[ [ 4.17023514, 0.63061274, 0.39526041 ], [ 1.26983998, -0.67038763, -0.20935494 ], [ -1.75015815, 0.71010494, -0.7095112 ], [ -3.81994562, -0.03693413, 0.55857393 ], [ 4.35195697, 2.43127265, 1.34712791 ], [ 5.86639999, -0.497644...

0

1

7

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 2, 3 ], [ 2, 6 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.043934

0.023605

0.03059

0.931956

0.934532

0.929872

0.931848

0.928839

0.929674

0.923338

0.925914

0.921254

0.92323

0.920221

0.921055

0.915151

0.940699

0.946862

0.938292

0.940531

0.941805

0.937633

1.362439

1.156613

0.928356

0.930376

0.927807

0.928258

0.926675

0.92796

0.928296

0.930316

0.927747

0.928198

0.926615

0.9279

0.929199

0.941854

0.942551

0.944036

0.940361

0.94247

0.940618

0.940339

0.9413

0.942784

0.939109

0.941219

0.939366

0.939087

0.933718

0.907577

0.917822

0.93366

0.908254

0.918319

0.929273

0.903132

0.913377

0.929215

0.903809

0.913875

0.935256

0.928824

0.940802

0.928145

0.928614

0.933472

0.927493

0.920963

0.896311

0.907309

0.920876

0.896778

0.907756

0.936063

0.937456

0.934403

0.935914

0.934751

0.934362

0.924397

0.926384

0.922655

0.924295

0.921844

0.922397

0.922572

0.923965

0.920912

0.922423

0.92126

0.920871

0.637935

0.028511

0.265569

0.003241

010608e8ee46dbee62dd3dbe11f20a55294d5df0

AlH5NPSi

[ "N", "Si", "Al", "P", "H", "H", "H", "H", "H" ]

[ 7, 14, 13, 15, 1, 1, 1, 1, 1 ]

[ [ 1.88825504, 2.34223907, 0.07135493 ], [ 4.22881333, -0.65403818, -0.17137832 ], [ -0.13197272, -0.74546998, 0.43822905 ], [ -4.47252605, 0.04823039, -0.07339568 ], [ 2.2249128, 3.39437614, 1.63208225 ], [ 1.81972838, 3.5275523...

0

1

9

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 0, 5 ], [ 1, 2 ], [ 1, 6 ], [ 2, 3 ], [ 3, 7 ], [ 3, 8 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]

0.080635

0.015075

0.02208

0.980338

0.973736

0.977443

0.980226

0.968893

0.976738

0.964154

0.957551

0.961258

0.964042

0.952709

0.960553

0.909567

0.997609

0.999443

0.994951

0.997356

0.994243

0.993328

1.611747

1.288358

0.981638

0.971986

0.980047

0.981475

0.968902

0.979716

0.981552

0.971901

0.979961

0.98139

0.968816

0.979631

0.977783

0.979683

0.981553

0.973212

0.978024

0.981502

0.9713

0.97794

0.979092

0.970752

0.975564

0.979042

0.96884

0.975479

0.982778

0.934232

0.958159

0.984351

0.935732

0.959955

0.973454

0.924908

0.948835

0.975027

0.926408

0.950632

0.975444

0.984129

0.990887

0.983754

0.983883

0.983375

0.982124

0.970339

0.928757

0.950139

0.970147

0.929923

0.951697

1.009556

1.003343

1.007781

1.009273

1.001792

1.007356

0.988085

0.980505

0.985469

0.987991

0.977056

0.984963

0.977705

0.971492

0.97593

0.977423

0.969941

0.975505

0.655482

0.021506

0.297011

0.001445

01060d63d6d729586972cbb931bb8ac8f5b273c0

AlH2NOSi

[ "N", "Si", "Al", "O", "H", "H" ]

[ 7, 14, 13, 8, 1, 1 ]

[ [ 1.44603707, 1.99690568, 0.0022079 ], [ 2.97450025, -0.76461603, -0.00057952 ], [ -1.24301256, 0.016521, 0.00043955 ], [ -4.39889248, -0.27237196, -0.00489456 ], [ 5.82549817, -0.86416088, -0.00415312 ], [ -5.39689013, -1.77559...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 4 ], [ 2, 3 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 2, 3 ] ]

0.069048

0.024718

0.033232

0.745405

0.729373

0.740907

0.745355

0.727666

0.741036

0.736944

0.720912

0.732446

0.736894

0.719205

0.732575

0.707097

0.758878

0.744973

0.755468

0.758737

0.74246

0.754836

1.329311

1.150553

0.753644

0.735624

0.751642

0.753547

0.735093

0.751922

0.753613

0.735594

0.751612

0.753517

0.735063

0.751891

0.717814

0.745498

0.757055

0.740582

0.752597

0.757002

0.74093

0.753027

0.755872

0.739399

0.751414

0.755819

0.739747

0.751844

0.757801

0.708282

0.739325

0.759576

0.714187

0.741977

0.752086

0.702567

0.73361

0.753861

0.708473

0.736262

0.755742

0.753642

0.746759

0.751565

0.753496

0.743385

0.750916

0.753406

0.708191

0.737418

0.753424

0.713976

0.740015

0.768678

0.749801

0.76467

0.768531

0.751826

0.765041

0.754839

0.736488

0.750422

0.754787

0.736367

0.750611

0.748748

0.729871

0.74474

0.748601

0.731896

0.745111

0.477034

0.02511

0.253444

0.000153

01063552e4799a47150be4b7048309a11dc57635

CH3LiN2

[ "Li", "C", "N", "N", "H", "H", "H" ]

[ 3, 6, 7, 7, 1, 1, 1 ]

[ [ 3.15293416, 2.03170809, 0.00008328 ], [ -0.00509217, 0.50456455, 0.00015504 ], [ 1.24997942, -1.63951005, 0.00022874 ], [ -2.54923583, 0.27177105, -0.00155614 ], [ 3.19168761, -1.49681208, -0.00062322 ], [ -3.6548996, 1.803999...

0

1

7

4

1

[ [ 0, 1 ], [ 0, 2 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 2, 4 ], [ 3, 5 ], [ 3, 6 ] ]

[ [ 0, 1 ], [ 0, 2 ], [ 1, 2 ], [ 1, 3 ] ]

0.095992

0.01752

0.026326

0.916923

0.914524

0.909418

0.917288

0.919618

0.911225

0.909884

0.907485

0.902379

0.910249

0.91258

0.904187

0.865871

0.907773

0.915702

0.902913

0.908054

null

1.420978

1.339846

0.909794

0.907093

0.904429

0.90994

0.912664

0.905993

0.909776

0.907074

0.90441

0.909921

0.912646

0.905974

0.895945

0.902223

0.90584

0.90329

0.897907

0.906097

0.90882

0.899432

0.904796

0.902246

0.896863

0.905053

0.907776

0.898388

0.914147

0.875083

0.888706

0.917537

0.887674

0.894226

0.910888

0.871824

0.885446

0.914277

0.884414

0.890966

0.907144

0.917818

0.926059

0.912297

0.917969

0.929983

0.913354

0.898553

0.863105

0.876151

0.898554

0.875755

0.881671

0.918373

0.914853

0.910907

0.918613

0.922304

0.912383

0.913277

0.910995

0.906265

0.913566

0.916113

0.907713

0.908895

0.905376

0.90143

0.909136

0.912827

0.902905

0.570967

0.023752

0.307511

0.004913

0106f0c19934dd5f98ec29f994651ebcb36a1d83

BC2H2N

[ "C", "N", "B", "C", "H", "H" ]

[ 6, 7, 5, 6, 1, 1 ]

[ [ 3.74005735, 0.0002846, 0.00105464 ], [ 1.50954057, -0.00026939, -0.00052048 ], [ -1.09295284, -0.00023693, -0.00184807 ], [ -3.69473143, 0.00014776, 0.00100209 ], [ -4.7879414, -1.72999412, 0.00146922 ], [ -4.78660519, 1.73117...

0

1

6

4

1

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ], [ 3, 4 ], [ 3, 5 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.089841

0.018958

0.024986

1.018129

1.025242

1.016491

1.017981

1.021448

1.016118

1.011487

1.0186

1.009849

1.011339

1.014806

1.009476

0.99141

1.020642

1.033124

1.020199

1.020462

1.028557

1.019391

1.406864

1.393656

1.015488

1.025088

1.015746

1.015292

1.022375

1.015621

1.015447

1.025047

1.015705

1.015251

1.022334

1.01558

1.012355

1.013924

1.016792

1.023562

1.01493

1.016683

1.02111

1.014653

1.015773

1.022543

1.013911

1.015664

1.020091

1.013634

1.014222

0.99745

1.000334

1.015897

0.998522

1.002008

1.011183

0.994411

0.997295

1.012858

0.995483

0.998969

1.005351

1.01731

1.033291

1.017226

1.017065

1.027886

1.01656

1.001046

0.98711

0.989515

1.000982

0.987768

0.991049

1.016302

1.022511

1.015232

1.016179

1.020743

1.014812

1.008744

1.017051

1.007672

1.008647

1.013669

1.007178

1.007622

1.013831

1.006552

1.007499

1.012063

1.006132

0.731518

0.024965

0.2427

0.006168

010739f90e582620eec8134ce74832551e71b831

BFLiN

[ "Li", "N", "B", "F" ]

[ 3, 7, 5, 9 ]

[ [ 5.13001449, 0.00089166, 0 ], [ 1.87640068, -0.00068361, 0 ], [ -0.50565471, -0.00015507, 0 ], [ -2.98449661, 0.00026444, 0 ] ]

0

1

4

1

[ [ 0, 1 ], [ 1, 2 ], [ 2, 3 ] ]

0.160504

0.019714

0.028931

0.608641

0.616578

0.606691

0.608717

0.613986

0.606763

0.604936

0.612873

0.602986

0.605013

0.610282

0.603058

0.595151

0.607436

0.616943

0.607905

null

0.770231

0.858262

0.613915

0.62007

0.613129

0.613922

0.619459

0.613392

0.613898

0.620053

0.613112

0.613905

0.619442

0.613375

0.594971

0.602948

0.607411

0.613366

0.604898

0.607437

0.612619

0.60505

0.606907

0.612863

0.604394

0.606934

0.612115

0.604547

0.60762

0.593234

0.597566

0.609315

0.597255

0.599916

0.605732

0.591346

0.595679

0.607428

0.595368

0.598029

0.606523

0.611041

0.626365

0.611152

0.610916

0.623036

0.610513

0.604186

0.591256

0.595343

0.604173

0.59462

0.59758

0.609513

0.615315

0.607304

0.609622

0.616354

0.607748

0.603256

0.60971

0.601254

0.603295

0.608353

0.601259

0.603753

0.609555

0.601543

0.603861

0.610593

0.601988

0.415771

0.017415

0.168753

0.004585

0107e30ec8a172f91907fbd26d532510b9b8a9da

HOPS2

[ "O", "P", "S", "S", "H" ]

[ 8, 15, 16, 16, 1 ]

[ [ 1.59090106, 1.6337983, 0.00015388 ], [ -1.48330071, 1.77223096, -0.00005586 ], [ -2.94148828, -1.55084994, 0.00001193 ], [ 3.52974863, -0.89941313, -0.00005897 ], [ 1.67605938, -2.66429099, 0.00076693 ] ]

0

1

5

4

1

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 3, 4 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ] ]

0.106249

0.040204

0.049518

0.557998

0.537811

0.555844

0.55792

0.52789

0.555412

0.546169

0.525982

0.544015

0.546091

0.516061

0.543583

0.518792

0.574579

0.554593

0.572367

0.574468

0.546317

0.571783

1.04506

0.782268

0.564557

0.537646

0.561457

0.564478

0.530047

0.561356

0.564556

0.537644

0.561455

0.564477

0.530045

0.561354

0.521274

0.548513

0.56724

0.543625

0.564706

0.567148

0.537846

0.564671

0.565646

0.542031

0.563112

0.565555

0.536252

0.563077

0.558448

0.500288

0.542882

0.558327

0.499155

0.543438

0.55251

0.49435

0.536944

0.552389

0.493217

0.5375

0.556824

0.569991

0.552609

0.567809

0.569811

0.541078

0.566843

0.55514

0.499907

0.541305

0.555004

0.498105

0.541727

0.572072

0.549083

0.570162

0.571972

0.543356

0.5701

0.565647

0.540434

0.562999

0.565566

0.5328

0.562742

0.553316

0.530326

0.551406

0.553216

0.5246

0.551344

0.301198

0.027484

0.226348

0.001794

0107ecb43a5eb4b192a5efc41c0fc07773c172b6

ClH2LiN2

[ "Li", "N", "N", "Cl", "H", "H" ]

[ 3, 7, 7, 17, 1, 1 ]

[ [ 0.05374986, 2.53721531, 0.00189362 ], [ -3.37902124, 0.84678892, -0.00087943 ], [ -3.23578246, -1.48442214, 0.00067567 ], [ 2.82735384, -0.23747073, -0.00028062 ], [ -5.25036681, 1.36725432, -0.00383917 ], [ -1.3170858, -1.931...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ], [ 1, 4 ], [ 2, 5 ] ]

[ [ 0, 1 ], [ 0, 3 ], [ 1, 2 ] ]

0.082034

0.018857

0.028785

0.691189

0.693316

0.686788

0.691436

0.692587

0.687124

0.683903

0.68603

0.679503

0.68415

0.685302

0.679838

0.651174

0.684493

0.692551

0.682184

0.684655

null

1.054443

0.996049

0.685293

0.688253

0.682212

0.685285

0.688827

0.682395

0.68527

0.688231

0.682189

0.685262

0.688804

0.682372

0.67467

0.675789

0.677113

0.678443

0.671748

0.677213

0.679573

0.671986

0.676041

0.677371

0.670676

0.676141

0.678501

0.670914

0.690677

0.659443

0.670901

0.693976

0.66683

0.674983

0.687193

0.655959

0.667417

0.690492

0.663346

0.671499

0.687273

0.694125

0.703892

0.690956

0.694091

0.70236

0.690351

0.678339

0.650869

0.661168

0.678228

0.657654

0.665144

0.696442

0.696791

0.691436

0.69654

0.698594

0.691678

0.691038

0.69285

0.68659

0.691166

0.692668

0.686613

0.685753

0.686102

0.680747

0.685851

0.687905

0.680989

0.417762

0.019698

0.246839

0.002975

0108762a6754ae4de29c65bf768b7718b464674f

BH2MgOP

[ "O", "P", "B", "Mg", "H", "H" ]

[ 8, 15, 5, 12, 1, 1 ]

[ [ 4.28030166, 0.15576081, 0.02361039 ], [ 1.24005374, -0.5734378, -0.04988588 ], [ -0.90838006, 2.09575213, 0.11211358 ], [ -4.29477501, -0.27714319, -0.02075597 ], [ 4.51024173, 1.89619927, -0.47376493 ], [ 1.58089702, -3.04256...

0

1

6

4

1

[ [ 0, 1 ], [ 0, 4 ], [ 1, 2 ], [ 1, 3 ], [ 1, 5 ], [ 2, 3 ] ]

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

0.025542

0.040317

0.048585

0.564624

0.551005

0.561037

0.564627

0.550214

0.561062

0.554255

0.540637

0.550669

0.554258

0.539846

0.550693

0.528634

0.579965

0.570833

0.57742

0.579914

0.569705

0.577325

0.982099

0.903147

0.564243

0.549421

0.56149

0.564243

0.549262

0.561732

0.564203

0.549381

0.56145

0.564203

0.549222

0.561692

0.540367

0.565034

0.581834

0.567427

0.578302

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0.568074

0.578472

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0.576883

0.580397

0.566655

0.577052

0.568126

0.525238

0.552194

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0.552982

0.558674

0.560497

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0.560405

0.524266

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0.550473

0.320457

0.027393

0.215966

0.001573

01089bb68de70489f540fdede6c0adb2f07db658

C2OSi

[ "O", "Si", "C", "C" ]

[ 8, 14, 6, 6 ]

[ [ 3.29801882, 0.00003281, 7.7e-7 ], [ 0.45591552, -0.00002647, -8.3e-7 ], [ -2.72947146, 1.19981944, 0 ], [ -2.72941559, -1.19980146, 0 ] ]

0

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1

[ [ 0, 1 ], [ 1, 2 ], [ 1, 3 ], [ 2, 3 ] ]

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