config_id stringlengths 28 28 | formula stringlengths 2 34 | metals stringclasses 174
values | energy float64 -4,324,971.19 -4,439.59 | formation_energy float64 0 0 | multiplicity int64 1 1 | nsites int64 2 350 | nelements int64 1 16 | has_forces bool 1
class |
|---|---|---|---|---|---|---|---|---|
CO_3465254655302402600358614 | C16H15B2N2O17Pb3 | Pb | -71,678.631082 | 0 | 1 | 55 | 6 | true |
CO_7048465923486324317315198 | C4H8AsCsF6O2S | As | -96,903.59244 | 0 | 1 | 23 | 7 | true |
CO_4031652790249305889212158 | C9H24AsN3SSbSe4V | As,Se | -379,481.251284 | 0 | 1 | 44 | 8 | true |
CO_9586088532648333518218923 | C12H9F18N6O12S6Zn | Zn | -208,439.478218 | 0 | 1 | 64 | 7 | true |
CO_1194631839689922567167185 | C15H30N3O2PPdSe3Te | Se | -240,710.475228 | 0 | 1 | 56 | 8 | true |
CO_4124262907550891720149103 | C27H35MnN5O2 | Mn | -71,429.429112 | 0 | 1 | 70 | 5 | true |
CO_8992087369916069691314071 | C64H78Br2CaGeN2OPSi | Ca | -304,871.362771 | 0 | 1 | 151 | 9 | true |
CO_9548314628100981110938856 | C15H45AsF6O7 | As | -107,760.731191 | 0 | 1 | 74 | 5 | true |
CO_1361145908331826497376397 | C42H58AsN5SSbSr | As | -130,995.87145 | 0 | 1 | 109 | 7 | true |
CO_1119913726366487485917528 | C26H25O4PPtS2Se2 | Se | -200,455.56536 | 0 | 1 | 61 | 7 | true |
CO_4938366733393316248589959 | C21H30AsFI3N3O5S2V | As | -172,191.593036 | 0 | 1 | 67 | 9 | true |
CO_1317197269115409344835040 | C47H54BMgN8O4P2 | Mg | -94,421.364926 | 0 | 1 | 117 | 7 | true |
CO_6548200396153047875800756 | C36H30BrN6O2SSe2Yb | Se | -293,958.67409 | 0 | 1 | 79 | 8 | true |
CO_1402552950706054172718864 | C32H35IrN4O3P2Se2 | Se | -197,938.220467 | 0 | 1 | 79 | 7 | true |
CO_7448080144327275923400067 | C44H48BrN5O5S2Zn | Zn | -204,228.476572 | 0 | 1 | 106 | 7 | true |
CO_5888230919862259947668576 | C28H77AsF6N7O7 | As | -132,193.925666 | 0 | 1 | 126 | 6 | true |
CO_3457450554524409631032680 | C15H18F5N4O4SSbSe4Tc | Se | -324,534.428194 | 0 | 1 | 53 | 9 | true |
CO_1030519044923242333677460 | C26H39CaClNO6SSb | Ca | -89,703.074784 | 0 | 1 | 76 | 8 | true |
CO_8689048677464383350631173 | C15H28AlBrClF5LiMg2N4O10P | Mg | -165,561.740348 | 0 | 1 | 69 | 11 | true |
CO_3363081538978713642269632 | C5H8BrF2KNO3S | K | -115,578.472227 | 0 | 1 | 22 | 8 | true |
CO_8305733409708523939891853 | C7H16Cl2FeN2O3P | Fe | -85,346.67759 | 0 | 1 | 32 | 7 | true |
CO_6490561066914917497661580 | C28H35F3MgN4O3P2S | Mg | -84,713.286905 | 0 | 1 | 77 | 8 | true |
CO_6154609575330606739601361 | C12H27CoI2OP2Si | Co | -95,193.066525 | 0 | 1 | 46 | 7 | true |
CO_4155062942057980929850244 | C37H39As2BrF4PRuSi | As | -261,336.151604 | 0 | 1 | 86 | 8 | true |
CO_1133488646404376232065627 | C27H29Cl4F6MnN5P | Mn | -142,923.807456 | 0 | 1 | 73 | 7 | true |
CO_7777161574803895279541260 | C11H20ClIN2O2PSeSm | Se | -131,955.796398 | 0 | 1 | 40 | 9 | true |
CO_8381935925102377278328567 | C54H57AsF13N4 | As | -159,044.398606 | 0 | 1 | 129 | 5 | true |
CO_9867809468769874148572074 | C10H15MoN3OP | Mo | -28,263.805487 | 0 | 1 | 31 | 6 | true |
CO_1004070606324607315999342 | C40H79N10O13Se | Se | -149,626.454892 | 0 | 1 | 143 | 5 | true |
CO_8492306990964020043196777 | C3H6MgMnO4S | Mg,Mn | -58,997.607316 | 0 | 1 | 16 | 6 | true |
CO_8738193163106730379252168 | C30H46MgN10O22P3 | Mg | -125,136.370887 | 0 | 1 | 112 | 6 | true |
CO_4093185862930737559195738 | F2KLi3 | K | -22,361.584608 | 0 | 1 | 6 | 3 | true |
CO_2487658670997714927081624 | C22H26As2BCl3N4O10Pd | As | -213,069.773522 | 0 | 1 | 69 | 8 | true |
CO_1204912351390138053023672 | C32H46BrCl2F24KMgN4Na2O9P | K,Mg,Na | -258,496.571005 | 0 | 1 | 123 | 11 | true |
CO_1060857509927488565936113 | C18H18MoN4O3Se | Mo,Se | -98,243.716625 | 0 | 1 | 45 | 6 | true |
CO_1168626536225281366760565 | C11H24MgNO11 | Mg | -41,258.055059 | 0 | 1 | 48 | 5 | true |
CO_1195207603390229043183186 | C48H49FeN3OPSSe | Fe,Se | -176,945.932013 | 0 | 1 | 105 | 8 | true |
CO_2366534067596240330973972 | CH4Na9O5 | Na | -51,013.641518 | 0 | 1 | 19 | 4 | true |
CO_8302083854180139849731915 | C32H41MoN11O2S | Mo | -67,011.987587 | 0 | 1 | 88 | 6 | true |
CO_4413987032616290181940504 | C33H38BrN5O3Pb | Pb | -123,706.965912 | 0 | 1 | 81 | 6 | true |
CO_1060109008594158116359585 | C26H48Br2F6NiO12S4 | Ni | -293,079.52405 | 0 | 1 | 99 | 7 | true |
CO_6628790123009903490604296 | C35H29IrN6OSSe | Se | -126,773.575418 | 0 | 1 | 74 | 7 | true |
CO_1286824843364267212755763 | C15H15Cl2N4ReSSe | Se | -125,085.750207 | 0 | 1 | 39 | 7 | true |
CO_4209330251990298721605728 | C7H20KN4O7 | K | -44,202.401559 | 0 | 1 | 39 | 5 | true |
CO_1222216562282291198712254 | C18H36NiO10S4 | Ni | -124,106.586203 | 0 | 1 | 69 | 5 | true |
CO_6773107688050930306084115 | C40H102F2HgN7O20S2 | Hg | -125,774.989578 | 0 | 1 | 174 | 7 | true |
CO_1771959592354929350979102 | C34H38MoN7O2S | Mo | -63,084.452947 | 0 | 1 | 83 | 6 | true |
CO_7423112224101727526354584 | C32H88FeN10O14 | Fe | -112,554.81564 | 0 | 1 | 145 | 5 | true |
CO_1038546981752494891216799 | C9H33CaN6O8 | Ca | -53,617.09212 | 0 | 1 | 57 | 5 | true |
CO_8897867293964042675295967 | ClCu4O8PPb | Cu,Pb | -221,963.812869 | 0 | 1 | 15 | 5 | true |
CO_9421775079291882897373102 | C35H27N4PSSe3TeV | Se | -291,840.19076 | 0 | 1 | 73 | 8 | true |
CO_4062279047871127046043102 | C43H72F3O29Pb | Pb | -118,532.717655 | 0 | 1 | 148 | 5 | true |
CO_6600794383613445970193942 | C12H16N5O2RhSe | Se | -92,585.606706 | 0 | 1 | 37 | 6 | true |
CO_4966062761717246409259203 | C25H52CuO23V | Cu | -144,178.476935 | 0 | 1 | 102 | 5 | true |
CO_1058471889862415124021768 | C49H71ClGeN7O3SeTeW | Se | -212,026.230263 | 0 | 1 | 135 | 9 | true |
CO_1269474764767871284527362 | C23H67AsF6N11O8 | As | -134,852.688807 | 0 | 1 | 116 | 6 | true |
CO_2243988183095459890145122 | C35H27CaN5O3S | Ca | -79,604.860172 | 0 | 1 | 72 | 6 | true |
CO_1291415350614073714804421 | C33H21F4FeN7O6 | Fe | -102,532.235683 | 0 | 1 | 72 | 6 | true |
CO_7422861165820678529970450 | CH2Cl3Hg | Hg | -42,800.694341 | 0 | 1 | 7 | 4 | true |
CO_7387896152218780189812186 | C5H9CoO2S3 | Co | -79,557.009348 | 0 | 1 | 20 | 5 | true |
CO_3575034181061886893432275 | C3Na8O9 | Na | -56,858.387849 | 0 | 1 | 20 | 3 | true |
CO_6980441559426254734526484 | C55H54N6O5PPdS3Se | Se | -187,700.240637 | 0 | 1 | 126 | 8 | true |
CO_9151248628924098355374960 | C34H36F12N3O2P2SeW | Se | -162,758.959533 | 0 | 1 | 91 | 8 | true |
CO_6314080380506437672808433 | C26H29I2N4O3S2Se2Ti | Se | -231,219.582931 | 0 | 1 | 69 | 8 | true |
CO_1218511048401303927896231 | C46H53As3ClF6KN3O4PTe | As,K | -305,471.519975 | 0 | 1 | 119 | 10 | true |
CO_5737198769248557055837855 | C8H28BNaO8 | Na | -30,220.099162 | 0 | 1 | 46 | 5 | true |
CO_5664879171054708679498577 | C25H50As3BrIrO2Si2 | As | -301,980.778382 | 0 | 1 | 84 | 7 | true |
CO_7665396718021254188258016 | C4H4LiNaO3 | Na | -14,969.712873 | 0 | 1 | 13 | 5 | true |
CO_1632748736437052022303427 | C3H8HgO3 | Hg | -13,550.768603 | 0 | 1 | 15 | 4 | true |
CO_4500472540223323180361794 | C21H31Cl5FeP2 | Fe | -137,852.362973 | 0 | 1 | 60 | 5 | true |
CO_7112488984261404013383429 | C23H41N2P3RhSe | Se | -123,688.360482 | 0 | 1 | 71 | 6 | true |
CO_8371423459628082065934353 | CH14Mn2O10 | Mn | -84,364.295909 | 0 | 1 | 27 | 4 | true |
CO_7693528161679898094174328 | C33H59CoNP2Si | Co | -100,738.292327 | 0 | 1 | 97 | 6 | true |
CO_1226283395571530377695041 | C7H11F9HgNO18S5 | Hg | -128,576.620172 | 0 | 1 | 52 | 7 | true |
CO_6483092264274863903579043 | C20H26FeIN6O2 | Fe | -76,682.250097 | 0 | 1 | 56 | 6 | true |
CO_4182367158883073743171604 | CHBr3CaF2O2PRb2 | Ca | -249,723.866559 | 0 | 1 | 13 | 8 | true |
CO_3321860007294546644204854 | C27H29FN2O3SbSe5W | Se | -375,410.638362 | 0 | 1 | 69 | 8 | true |
CO_8268244722146135876165935 | C21H38NO8Zn | Zn | -88,682.027766 | 0 | 1 | 69 | 5 | true |
CO_1237895628469228446670680 | C41H35N8NaO2S3 | Na | -96,025.285367 | 0 | 1 | 90 | 6 | true |
CO_6665233228323634477510823 | C20H40AsBF6Mg2NO19 | As,Mg | -150,492.838163 | 0 | 1 | 90 | 8 | true |
CO_5089509609806216287186466 | C16H24FeNO3 | Fe | -58,989.08638 | 0 | 1 | 45 | 5 | true |
CO_3343401945436400689459412 | C3H3BiMgO4 | Mg | -22,630.4192 | 0 | 1 | 12 | 5 | true |
CO_5199510908550711694757712 | C3FeLiO6 | Fe | -49,977.370787 | 0 | 1 | 11 | 4 | true |
CO_1277505314334927111238310 | C6H9CuO3 | Cu | -57,127.908302 | 0 | 1 | 19 | 4 | true |
CO_1102029155491426348845167 | C4H2LiO2Pb | Pb | -13,722.021411 | 0 | 1 | 10 | 5 | true |
CO_3742096741010746691823113 | C14H17IMgN2O2 | Mg | -35,416.406713 | 0 | 1 | 37 | 6 | true |
CO_7190452879140121694701612 | C52H36BrMgN3OPS | Mg | -156,639.799911 | 0 | 1 | 96 | 8 | true |
CO_2484762393754869025132063 | C2H10CdN3Se | Cd,Se | -76,614.915781 | 0 | 1 | 17 | 5 | true |
CO_1483307677546152670232849 | C29H34BFeNO5S | Fe | -88,229.96668 | 0 | 1 | 72 | 7 | true |
CO_8713441864926575060720317 | C4H3CoF3NO6S2 | Co | -85,412.951442 | 0 | 1 | 20 | 7 | true |
CO_9556010901813411666216814 | C27H48B3CaN6O29P2 | Ca | -136,165.92419 | 0 | 1 | 116 | 7 | true |
CO_3864346946519417266915484 | C20H15Co2NO6S2 | Co | -131,680.277108 | 0 | 1 | 46 | 6 | true |
CO_7847076598771218679060784 | C26H25F2FeO2 | Fe | -71,277.007074 | 0 | 1 | 56 | 5 | true |
CO_9764222200133488179902725 | C25H72N2O17Zn | Zn | -113,291.280885 | 0 | 1 | 117 | 5 | true |
CO_9395946291329436206875112 | C22H21FeI2N2O | Fe | -78,764.78362 | 0 | 1 | 49 | 6 | true |
CO_1329029883702239313259192 | C17H44KNO8 | K | -52,529.086671 | 0 | 1 | 71 | 5 | true |
CO_1047491764789060444050910 | C24H21Cl2CuN5O6 | Cu | -114,650.1576 | 0 | 1 | 59 | 6 | true |
CO_1716112895337069394278519 | C37H44FeN6 | Fe | -82,402.649304 | 0 | 1 | 88 | 4 | true |
CO_4817845994011956228409301 | C43H51N3NaO4 | Na | -62,501.803802 | 0 | 1 | 102 | 5 | true |
CO_4202343370599277435157224 | C16H21MnNO7SSe2 | Mn,Se | -205,596.873988 | 0 | 1 | 49 | 7 | true |
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