name,natoms,energy,free_energy,max_force,volume,pressure_GPa,steps,ionic_converged,all_scf_below_nelm
si-positions,8,-43.38291459,-43.38291459,0.016046568125119464,166.37500000000003,-1.4677921603333335,10,True,True
si-cell,8,-43.39614318,-43.39614318,5.222920638876298e-06,163.54165687716022,0.005676784666666667,3,True,True
si-full,8,-43.39607595,-43.39607595,0.014765254570125095,163.57092872308178,-0.010966882333333336,11,True,True
mos2-positions,3,-21.83933428,-21.83933428,0.00965564000249595,205.03047495936005,-0.28877797633333335,2,True,True
mos2-inplane,3,-21.84228664,-21.84228664,0.016932120000313012,202.86499376809385,-0.009712631333333334,5,True,True
mos2-strain,3,-21.80648154,-21.80648154,0.0003127800319713521,211.06073950411246,-0.902932379,3,True,True
cu-bulk,4,-14.92089439,-14.92197624,0.0,48.03095843078192,0.01948679,3,True,True
au-bulk,4,-12.888718,-12.88964904,0.0,71.71379046635583,-0.018219109,3,True,True
cu-atom,1,-0.24287472,-0.24287472,1.9937151250868312e-06,1728.000000000001,-0.0002796133333333334,1,False,True
gas-h2o,3,-14.23433749,-14.23433749,0.017716570011201378,3172.809787975826,-0.002694041,4,True,True
gas-co,2,-14.7933671,-14.7933671,0.01554143,2969.46664,-0.002154257,3,True,True
gas-co2,3,-22.96989337,-22.96989337,0.00039537,3206.0339359999957,-0.0038672080000000005,3,True,True
gas-h2,2,-6.77322023,-6.77322023,0.0007735,2888.484535999999,-0.0010811683333333333,3,True,True
water-dimer,6,-28.45729176,-28.45729176,0.012066725559831881,3807.3717455709925,-0.003506418666666667,70,True,True
water-monomer-d3,3,-14.24413047,-14.24413047,0.01769525,3172.809787975826,-0.0026949469999999996,4,True,True
cuau-1,4,-14.60338937,-14.60362678,0.0,54.13253831268906,0.059628983999999996,3,True,True
cuau-2,4,-14.13064575,-14.13114736,0.0,60.00712780575788,0.06348160966666667,15,True,True
cuau-3,4,-13.50587565,-13.50613474,0.0,66.2662243188813,-0.163425089,3,True,True
cuau-mixed,8,-28.13726707,-28.13967505,0.0,120.59515504594826,-0.03212548133333334,6,True,True
eos-diamond-88,8,-42.79444121,-42.79444121,0.0,146.40999976923618,12.444079620000002,1,False,True
eos-diamond-94,8,-43.30543927,-43.30543927,0.0,156.39250017977452,4.376594696000001,1,False,True
eos-diamond-100,8,-43.38662645,-43.38662645,0.0,166.37500000000003,-1.4694061649999999,1,False,True
eos-diamond-106,8,-43.15699449,-43.15699449,0.0,176.35749968656927,-5.677200754,1,False,True
eos-diamond-112,8,-42.70440175,-42.70440175,0.0,186.33999980071155,-8.680686634,1,False,True
eos-beta-88,4,-19.90101009,-19.90255777,0.0,51.62299999417578,27.152988242000003,1,False,True
eos-beta-94,4,-20.3527079,-20.35389838,0.0,55.14275002775141,14.570827424,1,False,True
eos-beta-100,4,-20.56619108,-20.56700419,0.0,58.66250000000003,5.278953300666667,1,False,True
eos-beta-106,4,-20.60449606,-20.60560875,0.0,62.1822501296604,-1.433772804,1,False,True
eos-beta-112,4,-20.51573692,-20.5174314,0.0,65.70200001425835,-6.344978102,1,False,True
cu-surface,5,-17.70281386,-17.70620474,0.01517915,151.01912164189818,-1.010725664,3,True,True
search-11,4,-20.52217118,-20.52225276,0.019321418378004756,67.05065514464017,-0.07681994966666668,104,True,True
search-23,4,-20.16601019,-20.16667081,0.015070313717869314,84.17500002246308,0.00045363133333333264,66,True,True
search-47,4,-20.29356159,-20.29364525,0.017153391905780618,68.12901721841104,0.014820096,110,True,True
graphene-sheet,2,-18.6132312,-18.61392773,0.0,126.80482541999996,-0.14981996700000003,1,False,True
graphite-2,4,-37.334827170000004,-37.3355237,0.02134204,123.37052806487499,-0.35006934200000006,1,False,True
graphite-3,6,-56.05595137,-56.05732263,0.01758001,141.07036827974997,-0.47182161899999997,1,False,True
graphite-4,8,-74.7846376,-74.78598893,0.01806022,158.77020849462508,-0.5769421106666667,1,False,True
graphite-4-d315,8,-74.75482405999999,-74.75605943,0.08026018,155.60008785912493,-0.30115739566666677,1,False,True
graphite-4-d355,8,-74.76995369000001,-74.77133594,0.03569143,161.94032913012498,-0.6922629756666666,1,False,True
graphite-4-d375,8,-74.73700903000001,-74.73840925,0.03994344,165.11044976562502,-0.7265903353333334,1,False,True
bn-strained-sheet,2,-17.72379409,-17.72379409,0.0,126.80482541999996,1.653872475,1,False,True
graphene-bn,4,-36.41720126,-36.41761568,0.04715326,123.37052806487499,1.5270668699999999,1,False,True
cu-surface-symmetric,5,-17.70288196,-17.70635513,0.00795103,151.01912164189818,-0.9624361423333334,3,True,True
cu-twin,24,-88.6836563,-88.70843072,0.0027084771298277566,288.1857509810931,0.474702379,3,True,True
ag-twin-boundary,24,-87.73240027,-87.74165296,0.00929544903050412,288.1857509810931,3.1138738040000002,7,True,True
ag-twin-interior,24,-87.72952341,-87.73818544,0.013976420261007465,288.1857509810931,3.149720468,9,True,True
pressure-diamond-0,8,-43.39942796,-43.39942796,0.0,163.5364614353752,0.0034473990000000007,3,True,True
pressure-diamond-0-static,8,-43.39968289,-43.39968289,0.0,163.5364614353752,0.004809535,1,False,True
pressure-diamond-10,8,-42.99386523419358,-42.99386523419358,0.0,149.26782001348784,9.865980341,3,True,True
pressure-diamond-10-static,8,-42.99316535,-42.99316535,0.0,149.26782001348784,9.864240271000002,1,False,True
pressure-diamond-20,8,-42.081108117474294,-42.0811082374743,0.0,139.29229072238587,20.006702969,7,True,True
pressure-diamond-20-static,8,-42.07985647,-42.07985659,0.0,139.29229072238587,20.00602035,1,False,True
pressure-beta-0,4,-20.60841059,-20.60933684,0.0,61.29999161717974,0.01563991266666667,3,True,True
pressure-beta-0-static,4,-20.60869139,-20.60961773,0.0,61.29999161717974,0.015124044666666664,1,False,True
pressure-beta-10,4,-20.47383198878482,-20.47431897878482,0.0,56.68775329151288,10.104921697333333,6,True,True
pressure-beta-10-static,4,-20.47362626,-20.47411326,0.0,56.68775329151288,10.103703723333334,1,False,True
pressure-beta-20,4,-20.17440667852291,-20.175557398522912,0.0,53.46407918435995,20.008160356333338,9,True,True
pressure-beta-20-static,4,-20.17390715,-20.17505769,0.0,53.46407918435995,20.005047935333337,1,False,True
cu-twin-fine,24,-89.26979562,-89.27862454,0.01253699943737735,288.1857509810931,0.049121361,2,True,True
water-dimer-hbond,6,-28.73218674,-28.73218674,0.018408269979951944,4137.171131385406,-0.003965275333333334,14,True,True