First pass at general ML pair style

# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 

# Definition of SNAP potential Ta_Cand06A

# Assumes 1 LAMMPS atom type

variable zblcutinner equal 4

variable zblcutouter equal 4.8

variable zblz equal 73

# Specify hybrid with SNAP, ZBL

pair_style hybrid/overlay &

zbl ${zblcutinner} ${zblcutouter} &

snap

pair_coeff 1 1 zbl ${zblz} ${zblz}

pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta

# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 

# LAMMPS SNAP coefficients for Ta_Cand06A

1 31

Ta 0.5 1

-2.92477

-0.01137

-0.00775

-0.04907

-0.15047

0.09157

0.05590

0.05785

-0.11615

-0.17122

-0.10583

0.03941

-0.11284

0.03939

-0.07331

-0.06582

-0.09341

-0.10587

-0.15497

0.04820

0.00205

0.00060

-0.04898

-0.05084

-0.03371

-0.01441

-0.01501

-0.00599

-0.06373

0.03965

0.01072

# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 

# LAMMPS SNAP parameters for Ta_Cand06A

# required

rcutfac 4.67637

twojmax 6

# optional

rfac0 0.99363

rmin0 0

bzeroflag 0

quadraticflag 0

# LAMMPS SNAP coefficients for Quadratic W

1 496

W 0.5 1

  0.000000000000

 -0.000019342340

  0.000039964908

 -0.000450771142

 -0.000233498664

 -0.000519872659

 -0.000089734174

 -0.000106353291

 -0.000035475344

 -0.000254116041

 -0.000520021242

  0.000065038801

 -0.000304498225

 -0.000032230341

 -0.000007420702

 -0.000159369530

 -0.000144907916

  0.000078858361

 -0.000238070583

 -0.000050556167

 -0.000008662153

  0.000017439967

 -0.000028764863

  0.000022504717

  0.000001821340

 -0.000089967846

 -0.000106392838

  0.000013771852

  0.000070228097

 -0.000024152909

 -0.000006036274

-4.2551325e-05

0.0001982986695

5.4994526e-05

0.0001760061375

0.0005287969295

-0.00045677476

-0.007136016296

0.0003868434375

-0.0006071085215

-0.000554512177

-0.0006596292555

-0.0007585367005

7.62333015e-05

0.0002137614635

0.000379897335

0.0005441952125

0.000128413515

5.74706545e-05

0.0002303380555

-0.0005759952885

-0.0001530888095

-0.0001614394285

-3.80386335e-05

-0.0006390699265

-2.44191e-05

-0.000627990564

-0.000199645294

-3.63524105e-05

-0.0004350939225

-0.000230192872

-0.000456462716

-0.00096561205

-0.0016793622125

0.008264605054

0.005768043843

0.0259523273965

0.002379667484

0.001798185681

0.001411261095

0.0046629902735

-0.001249069583

-0.003518728846

-0.00152218625

-0.0005803019955

-0.002443813614

0.003302653151

-0.0035163183225

0.005378221661

-0.0005157550285

0.0005802384085

-8.4625189e-05

-0.0003100449505

0.0016035457395

-0.006841896086

0.00327970803

0.000517873278

0.000462624598

0.001556398782

0.000629663951

0.004036847861

0.000410623118

0.0033671740175

0.0060744662315

0.0460285453095

0.0106979441315

0.006457375952

-0.0043000712405

-0.0196789547465

-0.009589713549

-0.0152983426785

0.003041488452

-0.0032366707575

-0.0119067345335

0.0049313311815

-0.0030034838505

8.7700383e-05

0.0007061505055

0.0097234329625

0.007217090323

0.000235882459

-0.0033595857445

-0.0168665065145

0.017786509719

0.001877013067

0.0006351836775

0.004600906728

0.012509628713

-0.003427408333

-0.0014640751665

-0.003888408385

-0.0062058291515

-0.001642104699

-0.00105774282

-0.0059780195505

-0.001753939287

0.000479345105

-0.0019904699045

4.98541965e-05

-0.0041212491675

-0.0042906641465

-0.002351418317

-0.0106697325275

-0.000648222198

-0.002286882867

-0.000626754824

-0.00073748291

0.0016922435575

0.0037496719655

0.004656851048

-0.0002176673305

-0.0006739876965

-0.0006208869175

7.61738615e-05

0.0019258401385

0.005690172208

0.007318906809

-0.035200169396

0.009167226287

-0.000404285392

-0.00348855982

-0.0024229238155

0.0022336200925

-0.012584737991

0.0016262069595

0.0048016592015

0.0004657340115

0.0025051890895

-0.0104101829395

0.016176490711

-0.0094539511845

-0.002289487018

-0.0002052188655

-0.007085549731

0.02162608233

-0.002238154953

0.0190676087705

0.0002139442795

0.0010403767345

0.003360683249

0.003153376576

-0.001249764819

-0.068537163077

0.0023354667295

0.001767860664

-0.0033006265215

0.0146223252485

-0.003180595809

0.0069092040305

0.0010583439885

-0.003447267898

-0.001106713702

0.00523272471

-0.010758599437

-0.001822397317

0.018487732527

-0.0024400507145

-0.007514714512

-0.003947742615

0.012413627732

0.003092235017

0.018069399047

-0.0035369320715

0.0011168541665

-0.0014980962775

-1.2944254e-05

-0.041955689351

0.0023033776335

-0.040725631204

-0.0693632023935

0.020674975135

-0.0341006922645

-0.006059344895

0.002385437006

-0.004177512167

-0.0146544701995

-0.0008310261785

-0.010934674355

0.006492824537

-0.014812643723

0.004033748718

-0.004155996547

-0.013113411806

-0.0088014221285

0.0037541341

-0.000805304258

0.006318190602

0.012552958042

0.004200553135

-0.00681355806

-0.001852228976

0.0017381476065

-0.002643779529

0.0049358851655

0.001522146164

0.002260955858

-0.000839707664

0.0008487292955

0.002671028789

-0.000193952538

0.003111368392

0.0007482047125

0.0020401970905

0.000530116057

-0.0022777656015

-0.0045238154695

0.0018290760485

-0.0003309336725

0.00293571563

0.000172269209

0.001414752092

0.0005614625055

0.000441310903

-0.002473120026

-0.015420836338

-0.0058494470115

-0.013440044608

-0.009774364656

-0.0019064948385

-1.70476245e-05

0.0049669399345

-0.0050880033155

0.001600486319

-0.0018417989075

-0.0111031210975

0.0007780738275

-0.004930202896

-0.002537539117

-0.0090246084865

-0.002694202287

-0.0062002945005

0.0031924710865

0.0021120090085

-0.003067483203

-0.0002847253785

-0.016407568729

-0.0012875748665

-0.0136223073595

-0.00152438356

0.0012803681485

-0.002216406572

-0.001518786423

-0.004453055438

-0.0078894618465

0.001421143537

-0.0050288776725

0.001199592632

-0.002661588749

-0.004357715347

0.009525078378

0.0026286979515

0.0043289788665

0.0004994005155

0.003791227565

0.0004056536255

0.0033347889035

-0.000464347336

-0.0069517390965

-0.0079588750315

-0.004154738239

0.006620101338

0.008608842617

0.0056131740625

0.0011860229985

0.007580086232

0.003260306951

0.000979553031

-0.0044626742655

-0.005235925737

-0.0161268610495

-0.0069229581565

0.003724916317

0.0023613845

0.0013633397005

0.001433661889

-0.0009859245845

-0.019516619562

-0.0051345232355

-0.0003792145305

-0.009160883563

-0.0052408213305

-0.000837343292

-0.010077898583

-0.000297970588

-0.000858261403

-0.0001092992995

-0.002443805024

-0.0025107490965

-0.0062944996435

0.0026546548665

0.0006955853785

0.000103592795

0.000708964143

0.0019193670325

-0.0001578612265

-0.005585721575

-0.000421551186

0.0022745774245

-0.004927140737

0.0004199419505

-0.0037407737345

0.002130170551

-0.0030979189135

-0.0019395201255

0.0067944948975

-0.000359694345

-0.0002144026575

0.0025529098515

0.0001917158465

-0.000540725939

0.001239653721

0.00159659403

-5.5652017e-05

4.5092483e-05

0.002495602056

-0.0035351180395

0.0009665743545

-0.0023236857675

-0.0014564171785

-0.0008165505935

-0.000118027852

0.002536872662

0.0009829535115

0.0019442113705

0.000664158062

0.000326715061

0.00019900621

0.0004767582395

0.000900303081

-2.91049685e-05

-0.004411179905

-0.004064521081

0.00692497271

-0.005195674108

-0.006544598492

0.0029896960935

0.000425073164

-8.0017505e-05

0.000846844414

0.003287511416

-0.009662064447

0.0014047560985

-0.0008689313915

0.0009517570465

0.000152017235

1.6514158e-05

0.00066355894

0.0067775973265

0.0021844858475

0.0056757292145

0.0054950676515

0.0002498690125

-0.006315915302

-0.0059966827865

-0.0034483171305

0.0073702392255

0.007591193081

0.0004062066825

0.000913827769

0.000622164767

0.0002438011115

0.01119218957

0.010457943327

-0.002352405766

-0.000761350789

0.000146360756

-0.00052151391

-0.001421163661

-0.0098259784665

-0.001387664408

-0.0010876399735

0.000794093996

0.003036965154

-0.0017118732635

-0.0015837318195

-0.006679253783

0.000882488727

0.0093074758655

0.0013319314085

-0.011547004122

-0.003864301947

-0.007112747006

-0.00330951085

-0.0007122545915

-0.001201815256

0.0041789351005

-0.0001805522685

-0.0007465084205

0.008838667361

0.0048153576585

-9.8403371e-05

-0.010102205467

-0.0090783851625

-0.0014465915755

0.0056402904815

0.004713889865

-0.000958685828

0.002844420936

0.000886932857

0.0002483938575

0.000144967791

-0.0012477036845

0.004783753466

-0.0076604636325

0.00091901227

0.0010552043375

0.0013117699705

-0.000302204736

0.002096120671

-0.0002417090715

0.0008896279815

8.3058685e-05

0.002360101467

0.003364314747

0.0008746445705

-0.0011215585125

-0.0003387424825

0.0005632970265

-0.0006617281215

0.0003733063965

0.0002623090815

0.004593469114

0.0040372304995

-0.001688451935

-0.003686908717

-0.004326202128

-0.000870929915

-0.0001854711995

0.0002189774835

0.00071865135

0.007416398218

0.0020460979

-0.008020256566

-0.016722806328

0.001376213073

0.000347513599

0.0016684763755

-0.000874786219

0.001891181919

-0.000534904311

0.000846430852

-0.000641433051

0.0007377551475

0.001358126396

-0.000866748663

0.011124487718

0.005228666165

-0.001490438881

-0.0008813532175

-0.0001303988565

0.0007163794045

0.004674505138

-0.000722641184

-0.002023585289

0.001547283689

0.000753938405

0.000470918236

-0.0003316097225

-0.0002293860925

6.90841455e-05

-0.001301344263

-0.0004029179255

6.69084325e-05

-0.000142497889

0.0002207077485

-0.000201523756

# required

rcutfac 4.73442

twojmax 6

# optional

rfac0 0.99363

rmin0 0

bzeroflag 1

quadraticflag 1