material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3485982_Ca2In1N2 | Ca2 In1 N2 | Ca4 In2 N4 | I4/mmm | 139 | 0.01 | 2025-12-09 19:29:45 | 1,064 | 3.436625 | 3.447664 | 4.242483 | 0.011039 | 0.794819 | 0.805858 | 0.805858 | -25.64674 | 0.427891 | 0.429639 | 0.423632 | -26.142212 | 0.005097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4311390230600614, 0.0016503277972156, -0.886296645916289], [-0.2317237938499549, 3.4242474881020146, -0.8829572702778247], [0.0510899912573363, 0.04779244015409, 7.247890936013378]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4709741564197762, 0.0020982203588946666, -0.8987732233084168], [-0.2339825258378239, 3.46394460518255, -0.895373269953233], [0.036549678817586, 0.03223194921793437, 7.291336246283831]], "pbc": [true, true, true], "a":... | 0.427054 | 0.429639 | [
-0.0023564997915275555,
-0.07477444582337989,
0.09290500384748834,
-0.04461410782597101,
0.011773123836854322,
-0.11701294747608207,
-0.0021827560339946483,
-0.05083364806799941,
-0.024639924694210374,
-0.02707723366779947,
-0.049918128457353945,
-0.1164937230937347,
0.033075156271920036,
... | [
-0.0044419225769529195,
-0.0677707909246412,
0.09241929732119092,
-0.049035409283241696,
0.015883924991479538,
-0.11941114160537677,
-0.004779352382485813,
-0.055132660991407775,
-0.0264645460419275,
-0.02558809615956955,
-0.05039289029367553,
-0.1121099116708398,
0.03226620694728602,
0.03... | 6 | 6 | 0.656616 | 1.609033 | 0.698848 | 1.559614 | mattergen | mattergen_base |
mtgn_612304_Ag1Au1Cl2 | Ag1 Au1 Cl2 | Ag1 Au1 Cl2 | P-1 | 2 | -0.003188 | 2025-12-09 19:13:24 | 1,064 | 2.317339 | 2.370628 | 2.266085 | 0.053288 | 0.104543 | 0.051254 | 0.104543 | -10.855668 | 0.007832 | 0.008711 | 0.006377 | -11.188735 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.085322409237166, -0.1537552809969737, -0.758126581382513], [-0.1454529646662756, 4.605127300621132, -0.1029359675726791], [0.487667728073892, 0.1276419322299712, 5.16839223053881]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190963630370332, -0.1216200794167658, -0.4409374983131854], [-0.07606371395943604, 4.351501791992961, 0.08315414595970202], [1.294556868827783, 0.39715728782451454, 6.989921934872985]], "pbc": [true, true, true], "a":... | 0.00764 | 0.008711 | [
-0.05287833321985183,
0.15453624870641886,
0.0540815999713084,
0.0008663877310256876,
-0.013601001629087239,
-0.09600877009953916,
-0.009495977038944581,
-0.13172233845487336,
0.13912734034725033,
-0.009368521921319957,
-0.02503395002567843,
0.0027454011930687847,
-0.0032474175661103936,
0... | [
-0.06836086048622926,
0.1442298523139208,
0.05008312717952564,
0.006870057934955506,
-0.0117242248445152,
-0.06996353670940433,
-0.03631275263695535,
-0.15733194482409676,
0.1436852671260459,
0.0015974518768493828,
-0.012299291827824936,
-0.004690494308927602,
-0.012546799016146616,
0.0405... | 6 | 6 | 0.176868 | 0.005924 | 0.232673 | 0.068241 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_983348_Sr2S1Br2 | Sr2 S1 Br2 | Sr2 S1 Br2 | P-3m1 | 164 | 0.004055 | 2025-12-09 19:33:32 | 1,064 | 1.995574 | 1.995474 | 1.965557 | 0.0001 | 0.029917 | 0.030017 | 0.030017 | -21.265526 | 0.004134 | 0.004134 | 0.003816 | -21.426819 | 0.050264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.415622242895099, 0.0041776620239944, -0.0024490882785289], [2.203447824642927, 3.8249831460343158, -0.0022366999506271], [0.0055643074108645, 0.0067077752830993, 9.668064446789959]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44244887071038, 0.005417162890822417, -0.0028322656967537537], [2.2178841244951077, 3.8507827473686427, -0.0023049135406941596], [0.005042455430552937, 0.0072632594876017205, 10.456784505221332]], "pbc": [true, true, ... | 0.004028 | 0.004134 | [
-0.06264797232121218,
0.053649984661531244,
0.026313488122773336,
-0.026912364336660565,
-0.07521434584348459,
-0.11420358473133688,
-0.07716604263058342,
-0.09365126234316415,
0.05675087266232428,
-0.06096447022644165,
-0.03880886729279513,
-0.12409424493897536,
0.14412200299421252,
0.035... | [
-0.06625059481926962,
0.054579471661620825,
0.023406785187955793,
-0.02515286558470838,
-0.07448422262192889,
-0.10961799283733979,
-0.08391692068217158,
-0.09909156760663468,
0.05690802048414578,
-0.06082952616298424,
-0.03704791900071749,
-0.12741757511165314,
0.1467746591905134,
0.04078... | 6 | 6 | 0.07089 | 0.006169 | 0.060198 | 0.005252 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3606185_Mn1H1Rh3 | Mn1 H1 Rh3 | Mn1 H1 Rh3 | Pm-3m | 221 | -0.004296 | 2025-12-09 19:28:51 | 1,064 | 6.187315 | 6.191983 | 6.190839 | 0.004669 | 0.001145 | 0.003524 | 0.004669 | -33.750473 | 6.650704 | 6.654063 | 6.653299 | -35.121479 | 0.000251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.78147022464598, 0.0014489367680211, 8.62439296366e-05], [-0.000683362967111, 3.7818996302341734, -7.9769642165e-05], [-0.0007147796174683, 0.0001071576731859, 3.781791677601168]], "pbc": [true, true, true], "a": 3.781... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.91308532937131, 0.0011349209896761878, 0.00040244431222097294], [-0.00107145889308024, 3.9129720798487395, -9.337881972644853e-05], [-0.0004263970060509705, 0.00010014298003082311, 3.912868552843428]], "pbc": [true, t... | 6.652689 | 6.654063 | [
0.07211077746447933,
0.04592652843307561,
0.05025095875146981,
0.04119171096999747,
0.19654352525224655,
0.04354712264742693,
0.15329748641210594,
-0.19593390925026086,
0.17358174406563803,
-0.015631793319082366,
0.02127617168710707,
-0.03761316381843813,
-0.01812116458289259,
0.0162291267... | [
0.06372832770984728,
0.03450599514008919,
0.05288877576590293,
0.047762030442022804,
0.23555964071335528,
0.0572638979227736,
0.17496214069032942,
-0.2140566352983082,
0.1720712046153891,
-0.015164770199603939,
0.015231108460902514,
-0.04663045690943968,
0.0034760273715911116,
0.0047719016... | 6 | 6 | 1.149962 | 0.503694 | 0.998365 | 0.553237 | mattergen | mattergen_base |
mtgn_3406527_Hf1Sc2Zn1 | Hf1 Sc2 Zn1 | Hf1 Sc2 Zn1 | P4/mmm | 123 | -0.000043 | 2025-12-09 19:20:48 | 1,064 | 3.119071 | 3.119071 | 3.926809 | 0 | 0.807738 | 0.807738 | 0.807738 | -24.140461 | 4.199632 | 4.199632 | 5.018031 | -24.541317 | 0.001291 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.166741159167758, -0.000703663988518, -0.0002512836172195], [0.0009247925114829, 3.1667388318636647, -0.0005722973017798], [0.001084921712743, 0.0010685658926763, 7.993557410776206]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.241431640940226, -0.0009420872541687692, -0.00033437694427394837], [0.0007248189505976717, 3.2414718872521426, -0.00045231597607876725], [0.0009094176470152564, 0.0014159296168602838, 8.102835034511218]], "pbc": [true... | 4.472431 | 5.018031 | [
-0.03314829000561305,
-0.12097943668058085,
0.18430728081590103,
0.05411705042388549,
-0.06287771229582673,
-0.018794154975493912,
0.09768494012134049,
-0.13001400912869684,
0.046942853049333225,
0.05682662694859389,
0.12434131404841309,
0.052333621372508625,
-0.004945596567401643,
-0.0550... | [
-0.024780515326650574,
-0.13377707064125408,
0.19419813397902205,
0.03875091318591914,
-0.06673592110144837,
-0.021658894755827104,
0.1036003386313425,
-0.13621268496679428,
0.039371501893606595,
0.058899590909753094,
0.13457582399106716,
0.059495981521270516,
-0.011042093638772298,
-0.046... | 6 | 6 | 0.385498 | 3.306419 | 0.397205 | 3.116685 | mattergen | mattergen_base |
mtgn_3577209_Ba1Zn1Sb1F1 | Ba1 Zn1 Sb1 F1 | Ba1 Zn1 Sb1 F1 | P3m1 | 156 | 0.026546 | 2025-12-09 19:19:18 | 1,064 | 3.713064 | 3.707817 | 2.537748 | 0.005247 | 1.17007 | 1.175317 | 1.175317 | -15.852621 | 2.600817 | 2.612683 | 0.012787 | -15.950611 | 0.026168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.522410145568865, 0.0007754878320679, -0.0022698297721499], [-2.2619911228208287, 3.915730747101929, 0.0012074477657544], [0.0036284437284705, 0.0010035481477178, 5.781092030362005]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.581382128372165, 0.0008239438924356762, -0.0027996827544861107], [-2.2914542105720934, 3.966946253232603, 0.001170172865177835], [0.0029931473355818837, 0.0005652496929362075, 5.772616952470777]], "pbc": [true, true, ... | 1.742095 | 2.612683 | [
-0.040963962606318814,
-0.021796948052422313,
0.07451831047253735,
-0.051814933583527754,
0.15050004238538825,
-0.02581147046882971,
0.03924749616898153,
-0.08310373095210266,
-0.009145801240542626,
-0.05537062217106088,
-0.014472548508480992,
-0.1045756129865031,
0.07613145795086032,
-0.0... | [
-0.04080199501063652,
-0.02059506802101048,
0.07416827528196947,
-0.05324853259315923,
0.14541393109263595,
-0.02372713067446752,
0.03610312484966828,
-0.08397414350963159,
-0.004815234229997106,
-0.053514754009918224,
-0.015724808986137144,
-0.10526128694039584,
0.0738902513645874,
-0.060... | 6 | 6 | 0.204519 | 0.422081 | 0.184131 | 0.40548 | mattergen | mattergen_base |
mtgn_3328317_Mn1Cd1Pt2 | Mn1 Cd1 Pt2 | Mn1 Cd1 Pt2 | P4/mmm | 123 | -0.002411 | 2025-12-09 19:17:09 | 1,064 | 5.030593 | 5.030555 | 4.489362 | 0.000038 | 0.541194 | 0.541232 | 0.541232 | -22.380807 | 3.197416 | 3.196824 | 3.510978 | -23.587772 | 0.021188 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7414927153108617, -0.0020215194104632, 0.0009312427686691], [0.0018732607262272, 2.741440596751565, -0.0004771800593486], [-0.0032638529520382, 0.0010922963338422, 7.898660705942663]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9804735364565307, -0.002161353340755097, 0.0011966393595303655], [0.002072912323197301, 2.9804732588247376, -0.00035544437779310947], [-0.0026357862515381018, 0.0015093292432778666, 7.3886067326999685]], "pbc": [true,... | 3.301739 | 3.510978 | [
0.12780247746744208,
0.09073454772412556,
-0.0019677083453827036,
0.015860085258084102,
0.0572024416480832,
-0.004655763655667857,
0.023374427962016022,
-0.19140353871759658,
0.1339017700486857,
-0.027507721622626793,
0.04492716881506481,
-0.038079637788305455,
0.07669643182798899,
0.03364... | [
0.11047460165549693,
0.08593376091525695,
-0.0013795711094889383,
0.029620226131627486,
0.04946178203182297,
-0.012148158616776674,
0.045556395765498116,
-0.21535466705007789,
0.1451167097502989,
-0.027389711198693142,
0.05217175852492262,
-0.03691216293148413,
0.0841253933555325,
0.032294... | 6 | 6 | 1.761503 | 2.661942 | 1.846438 | 3.314686 | mattergen | mattergen_base |
mtgn_642997_Na2Pt1N1 | Na2 Pt1 N1 | Na2 Pt1 N1 | P-3m1 | 164 | 0.003321 | 2025-12-09 19:31:47 | 1,064 | 2.155963 | 2.15387 | 1.857989 | 0.002093 | 0.295881 | 0.297974 | 0.297974 | -17.872713 | 1.028288 | 1.015753 | 0.975409 | -17.715374 | 0.019542 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.519723336198144, 0.0031790023324837, -0.0028090425117964], [-2.259239699541397, 3.907961071388494, -0.0135518810396304], [-0.0020215204850926, 0.0100906362519282, 3.7997311092042945]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7293004333861415, 0.0020082988943635597, -0.0012207069192406007], [-2.3651466454770236, 4.094030173562291, -0.013084310848829434], [-0.0007118149120965506, 0.011894111318647028, 3.812387405591775]], "pbc": [true, true... | 1.006483 | 1.028288 | [
-0.04558555544206567,
0.03039644522095873,
0.15155657297716787,
-0.04333503862425078,
0.00010795774410363168,
0.005503704474310863,
0.11206007015967841,
-0.012628574735280135,
0.01887894557500011,
0.03353551586662596,
-0.02883597244573959,
-0.06485206324103203,
-0.013281548047778324,
0.036... | [
-0.041413347713262785,
0.03261273102113694,
0.15178875081127047,
-0.05169884389805241,
0.011431291913801215,
0.00971787467637254,
0.11280712588217084,
-0.016673708973194784,
0.013935872710966368,
0.03154760308402685,
-0.0317010001197189,
-0.06313307698432852,
0.0009437992135469114,
0.03818... | 6 | 6 | 1.549109 | 1.630303 | 1.498364 | 1.661592 | mattergen | mattergen_base |
mtgn_683948_Sr1Li1Ag1As2 | Sr1 Li1 Ag1 As2 | Sr2 Li2 Ag2 As4 | I-4m2 | 119 | -0.001751 | 2025-12-09 19:31:41 | 1,064 | 3.072175 | 3.1328 | 3.873618 | 0.060625 | 0.740817 | 0.801442 | 0.801442 | -18.968005 | 0.611196 | 0.616876 | 1.037648 | -19.208908 | 0.002627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087338623277814, -0.0066920363352803, -1.505450694965339], [-0.5664302193214875, 4.046737205070435, -1.5086170867249316], [0.0329805072169139, 0.0421329101617183, 6.367518545153361]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.162200565267816, 0.0010232461110988387, -1.5359338449952553], [-0.5688310520743105, 4.120545877524744, -1.5385831418107758], [0.0009157351650558452, 0.006219225110760167, 6.407694881852014]], "pbc": [true, true, true]... | 0.75524 | 1.037648 | [
-0.07710271884853288,
0.08671451477236168,
0.0358697918846783,
0.0020116052333498833,
0.0638213617794043,
0.03710122293708397,
-0.020718774698445318,
-0.06807448214161053,
0.05455384599884916,
-0.02431500214906889,
0.125559628540041,
-0.13039159054035449,
0.10693471449248933,
0.05651664097... | [
-0.07546381098459518,
0.08209954203668175,
0.03732499206041575,
-0.0020407176801195527,
0.06735319621849985,
0.042462655060244374,
-0.023840422126560082,
-0.06976272372647978,
0.054475137813224064,
-0.024427566948465533,
0.12663796130688712,
-0.13397003963378346,
0.11066272435233908,
0.058... | 1 | 1 | 0.231713 | 0.426783 | 0.224216 | 0.438054 | mattergen | mattergen_base |
mtgn_592922_Hf2Br2 | Hf2 Br2 | Hf6 Br6 | R-3m | 166 | -0.000124 | 2025-12-09 19:32:10 | 1,064 | 3.256516 | 3.252659 | 3.389152 | 0.003857 | 0.136494 | 0.132636 | 0.136494 | -26.973036 | 1.094667 | 1.135072 | 0.194046 | -26.772032 | 0.06218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.396467532850245, -0.0049674950040965, 0.5904752120666842], [1.6451005596903718, 2.9709450186421376, 0.5888235723793391], [0.1059915021067097, 0.0668852156565553, 9.50971200259406]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4219040303114645, -0.001544704116715361, 0.5928612434161497], [1.660437397421854, 2.9917197061274896, 0.5912529352880118], [-0.057591341348575686, -0.028633172395212615, 10.495395500462314]], "pbc": [true, true, true]... | 0.807928 | 1.135072 | [
-0.02478055826492854,
-0.030067314904802064,
0.07497057187553163,
0.056726279549386714,
-0.004799926705849229,
-0.004569710005816515,
-0.02227638093512639,
-0.15939894662787923,
0.13726975876852632,
-0.015768171573567323,
-0.03803052784403732,
-0.09903534830792153,
0.14081965272804384,
0.0... | [
-0.022800464827176174,
-0.025644081767020682,
0.07323778859244019,
0.057190489052694166,
-0.005288642454493071,
0.0008554339784792395,
-0.04100490125465861,
-0.1787143560155225,
0.13133318126344784,
-0.014925413135600992,
-0.030513595449349888,
-0.10900524786379402,
0.1418037927541402,
0.0... | 6 | 6 | 0.39807 | 3.173269 | 0.381249 | 3.19546 | mattergen | mattergen_base |
mtgn_749774_Cs2Tl1Sb1 | Cs2 Tl1 Sb1 | Cs4 Tl2 Sb2 | Imm2 | 44 | 0.0014 | 2025-12-09 19:28:35 | 1,064 | 4.748539 | 3.078763 | 3.45478 | 1.669776 | 0.376017 | 1.293759 | 1.669776 | -9.385102 | 2.132751 | 0.964771 | 1.588524 | -9.500498 | 0.034532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4638586343990285, -0.0019546766056953, 1.5262156166114436], [1.000280133862283, 5.729868580623604, 4.367063750971594], [0.0075892318636329, -0.0254859924968837, 7.274129993940483]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.496219812431805, -0.0006318692517617442, 1.53704917901325], [0.8546767845879658, 5.805030647874036, 4.850346195235259], [-0.08727858811723671, 0.3530485415977425, 7.603803090218435]], "pbc": [true, true, true], "a": 4... | 1.562015 | 2.132751 | [
0.03401918486396351,
-0.10899138444430696,
-0.008739489350613866,
-0.08585919399675103,
0.10301916615073903,
-0.12857805750571036,
-0.08716097499658673,
-0.05748783743467037,
-0.09521042208535535,
-0.11245990027042099,
0.011193225202985699,
-0.1343331169535265,
-0.03384689093118849,
-0.118... | [
0.034787478274393824,
-0.10924817100420733,
-0.007622500174868757,
-0.08776183876680907,
0.10342790578924285,
-0.1266274946965871,
-0.088641883180703,
-0.05969252424535645,
-0.09550754382753476,
-0.11179197154161666,
0.011609124904743272,
-0.13506797187127648,
-0.032909563065171864,
-0.114... | 1 | 1 | 0.787429 | 0.782638 | 0.746587 | 0.77376 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3575038_Sr1Li1Sb2Pt1 | Sr1 Li1 Sb2 Pt1 | Sr2 Li2 Sb4 Pt2 | I-4m2 | 119 | 0.00764 | 2025-12-09 19:30:20 | 1,064 | 3.181663 | 3.201706 | 3.882727 | 0.020043 | 0.681021 | 0.701064 | 0.701064 | -21.687529 | 1.752763 | 1.924271 | 1.737632 | -21.703428 | 0.002884 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2174552177021205, 0.0045881483754284, -1.5722460811936765], [-0.5841315247063803, 4.176836403420158, -1.575184625771754], [0.0625584704657947, 0.0730810351209027, 6.622647403102003]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267571118625024, 0.001489923676115081, -1.5896014436235597], [-0.5941013724873815, 4.225799949660825, -1.592322984709481], [0.04847767794560726, 0.05725362996174311, 6.6560734895725995]], "pbc": [true, true, true], "a... | 1.804889 | 1.924271 | [
0.01971512229390839,
0.03257555961841742,
0.013169337631817435,
0.015557917100487545,
0.11561872262936004,
0.0067957684636700336,
0.027073764275330474,
-0.07452813301836864,
0.03599894633161782,
-0.07029845642175041,
0.032358563138151754,
-0.1301879833926632,
0.09099306476904907,
0.0391482... | [
0.02186230682083846,
0.031980405771932785,
0.011157766931307555,
0.01285891085913939,
0.11936943114662224,
0.01112052497763346,
0.026748280030439452,
-0.07574587795380297,
0.03684965447452572,
-0.07075350360988653,
0.031643692530346545,
-0.1333138939784757,
0.09479331550379265,
0.039547498... | 6 | 6 | 0.811469 | 0.824174 | 0.733463 | 0.801972 | mattergen | mattergen_base |
mtgn_3321175_Sr1Li1Sb2Au1 | Sr1 Li1 Sb2 Au1 | Sr2 Li2 Sb4 Au2 | I-4m2 | 119 | 0.007192 | 2025-12-09 19:28:54 | 1,064 | 3.676498 | 3.74042 | 5.160042 | 0.063922 | 1.419621 | 1.483544 | 1.483544 | -18.255996 | 0.906773 | 0.984502 | 2.112541 | -18.411747 | 0.010371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338649244863903, 0.0028711866443368, -1.573826719776252], [-0.574210519226477, 4.299817121672038, -1.576644818427654], [0.0197756968862562, 0.0248160717442781, 6.797578016277978]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284379977345102, 0.0021085799648014286, -1.5566741541657794], [-0.567562778854774, 4.246499953998943, -1.5589490751974662], [0.11239936936571825, 0.13168736815451906, 6.979912521390195]], "pbc": [true, true, true], "a... | 1.334605 | 2.112541 | [
-0.024241458725864407,
0.0034207659642243953,
0.05302630034139773,
0.026371943300945323,
0.11785802773820744,
-0.049735887294830215,
-0.015305332907388267,
-0.09211206804260864,
0.05562980855819024,
-0.059268356162930455,
0.04982451886353035,
-0.14189068338471358,
0.11213182286820156,
0.03... | [
-0.02157083733456212,
0.00240536905323408,
0.05367459797602929,
0.023102263040428596,
0.1204516702182155,
-0.044707193505965796,
-0.014744775147841194,
-0.09322770321079267,
0.054827102492228344,
-0.05830917005692511,
0.049133380165013216,
-0.14367970920919526,
0.11589527982187908,
0.03276... | 6 | 6 | 0.230404 | 0.753707 | 0.205439 | 0.751114 | mattergen | mattergen_base |
mtgn_3037981_Hf1Be1Nb1Si1 | Hf1 Be1 Nb1 Si1 | Hf2 Be2 Nb2 Si2 | Amm2 | 38 | null | 2025-12-09 19:27:11 | 1,064 | 5.009096 | 4.700931 | 4.769631 | 0.308165 | 0.0687 | 0.239465 | 0.308165 | -31.70162 | 1.623467 | 1.891891 | 1.898019 | -31.619778 | 0.007672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.281954127943841, 0.0005027446935863, -1.210114779041365], [-0.000147369339095, 3.5104819820629194, 0.0009032867682863], [0.0220422687362297, -0.0014735559431846, 5.120673295707757]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.374655912228953, 0.0006744925406186452, -1.2435897343119986], [-2.896036545691132e-05, 3.564194403987326, 0.0007927130682467266], [-0.026721749040751922, -0.00166155006865774, 5.128398585802149]], "pbc": [true, true, ... | 1.804459 | 1.898019 | [
-0.08576941012006108,
-0.16874417226407837,
0.04383089549981828,
0.060552971742840085,
-0.1310925313531771,
0.04856755708790655,
0.1001683088813769,
-0.08694874579037752,
0.21549893578132484,
-0.024746511549507803,
0.2304475006238684,
-0.04426486452362694,
-0.013721601858561049,
-0.0485933... | [
-0.0847633938662852,
-0.17892088367491607,
0.04749103654496663,
0.056875620956870376,
-0.13210845132364202,
0.05242573350099429,
0.10058096549081899,
-0.09394876201119143,
0.2121235410844608,
-0.02971359965482273,
0.24025172139797873,
-0.043291174965752216,
-0.015070827503429023,
-0.050224... | 6 | 6 | 0.507056 | 2.525605 | 0.49827 | 2.497787 | mattergen | mattergen_base |
mtgn_3472420_Mn1Cu1Ni1Pt1 | Mn1 Cu1 Ni1 Pt1 | Mn2 Cu2 Ni2 Pt2 | I-4m2 | 119 | -0.000663 | 2025-12-09 19:09:24 | 1,064 | 5.082393 | 5.032512 | 5.386845 | 0.04988 | 0.354333 | 0.304452 | 0.354333 | -23.986428 | 4.254728 | 4.106736 | 3.62174 | -25.910023 | 0.000322 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2796861233091255, 0.0046220930930895, -1.5097241858706656], [-0.6970313896661939, 3.2059278354933642, -1.5073173941891091], [0.0547871032099021, 0.0648886748336512, 4.439281706436095]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.423220307314208, 0.00471554224459317, -1.5752573231671312], [-0.7275342548479289, 3.345423044595196, -1.572512178039075], [-0.002930859498159416, -0.006536631525404385, 4.5012125059438715]], "pbc": [true, true, true],... | 3.994401 | 4.254728 | [
0.013676400436125821,
0.05498454475220887,
-0.05965547148030388,
0.126674912884776,
0.09872928168355896,
-0.020478363534405266,
0.02668434015445428,
-0.1169216495824231,
0.17028109823001442,
-0.013443632946662714,
-0.02369315677235839,
0.004194106973947176,
0.05981921223498965,
0.002468850... | [
0.009531997940781203,
0.04485458142746246,
-0.05381063225683756,
0.1240067129064753,
0.10090908894679293,
-0.022140442818608493,
0.038743862562267056,
-0.1345666734532627,
0.17406171113347618,
-0.015682542791355284,
-0.023252630959965208,
0.005934204809915935,
0.06490210725257715,
-0.00120... | 6 | 6 | 1.772196 | 4.13851 | 1.699546 | 4.265422 | mattergen | mattergen_base |
mtgn_2869531_In2Hg1Sb1 | In2 Hg1 Sb1 | In6 Hg3 Sb3 | R-3m | 166 | 0.011047 | 2025-12-09 19:58:39 | 1,064 | 6.4894 | 7.485265 | 8.23474 | 0.995865 | 0.749475 | 1.74534 | 1.74534 | -9.477638 | 6.645676 | 5.672538 | 5.6079 | -9.927576 | 0.019721 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.51202604141311, -0.0040921445869537, 0.0041261503389782], [-2.254230234230153, 3.5703348370676062, -1.5510817452547596], [0.002091396088272, 0.0427323853668977, 7.021147029672623]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.476824555285676, -0.0032693864636934083, 0.0022051587186789545], [-2.2353952105110553, 3.5502318895944196, -1.4994230221329796], [-0.0012916776788853832, 0.3470481491870227, 7.487927876001307]], "pbc": [true, true, tr... | 5.975371 | 6.645676 | [
0.09296955207658794,
0.0744137952779389,
0.060939587911199536,
-0.030266467186638488,
0.08116455064017564,
-0.07976106827693902,
0.05089282724899625,
-0.15589624971131721,
0.10632376115784399,
-0.0758221209554012,
0.015338208913712438,
-0.24066285450181987,
0.0017507336113133445,
-0.051429... | [
0.09360987325745668,
0.08090819994963705,
0.064088631708653,
-0.042053312657079005,
0.08023445562658456,
-0.07743399314653418,
0.047361653399622006,
-0.1615435639935078,
0.10815692879392043,
-0.07558658481696676,
0.013583334852397131,
-0.24942869022679065,
0.0018844804042057982,
-0.0460753... | 6 | 6 | 0.610552 | 2.165793 | 0.527796 | 2.321067 | mattergen | mattergen_base |
mtgn_3070622_Ir1I4 | Ir1 I4 | Ir2 I8 | Cmmm | 65 | 0.010548 | 2025-12-09 19:56:37 | 1,064 | 3.188382 | 2.939877 | 2.865391 | 0.248505 | 0.074486 | 0.322991 | 0.322991 | -14.981489 | 0.811713 | 0.531298 | 0.491696 | -15.277701 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.928394916628378, -0.0020920548844837, 0.0073064831657256], [-0.0014101676822537, 6.599446185621775, -2.0754261076897857], [0.0118589948683531, -0.4876459810849234, 6.9020992668336065]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.937469166629883, -0.001653893833471703, -3.920822048544498e-05], [0.002839537814677738, 6.6788845825594345, -1.5367271695510327], [-0.0002080819501802125, 0.05501799813060402, 6.85523696214143]], "pbc": [true, true, t... | 0.611569 | 0.811713 | [
0.10454873161636713,
0.15431484922215016,
0.029016942526167582,
-0.12469359997991077,
-0.02548395700127225,
-0.06622885121058343,
-0.19815242466579872,
-0.2012340545809172,
0.15127541996279573,
-0.12830541272506046,
-0.020155999010856317,
-0.13295616051584633,
0.21916412303766236,
0.147349... | [
0.10297940964664236,
0.15076712977670056,
0.025912373773959253,
-0.1242776538216227,
-0.026120204367151588,
-0.06314939329215072,
-0.20127020206256732,
-0.20357064469660496,
0.15188880008137157,
-0.1296118817914686,
-0.01875994752898961,
-0.13482236338684692,
0.22267658703567994,
0.1506742... | 6 | 6 | 0.706024 | 0.135505 | 0.725815 | 0.168328 | mattergen | mattergen_base |
mtgn_3175285_Cs1Hg2N2 | Cs1 Hg2 N2 | Cs4 Hg8 N8 | Fmmm | 69 | 0.011026 | 2025-12-09 19:34:36 | 1,064 | 1.567269 | 1.74878 | 1.592354 | 0.181511 | 0.156426 | 0.025085 | 0.181511 | -18.427368 | 0.853013 | 0.62252 | 0.49678 | -18.707687 | 0.005008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.671322390496756, -0.1342491153135153, -1.5785115770401446], [-0.9666835973674452, 4.584998278004789, -1.5783061214552563], [0.0038809310587026, -0.0083829316225769, 7.0147777829462195]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.863275239614531, -0.11545067331290608, -1.6395478939865729], [-0.9811751451681829, 4.780770961403493, -1.635953358575021], [-0.09580456754881922, -0.1225310350344717, 7.000270407275661]], "pbc": [true, true, true], "a... | 0.657438 | 0.853013 | [
0.13959430641524717,
-0.014144387928077007,
-0.0500213705777526,
-0.10289809841872485,
0.044572480415347795,
-0.09084411025549002,
0.09218163657668779,
-0.05810221765994833,
-0.02314458980092016,
-0.002717504661916592,
-0.0467430450803444,
-0.07598646994158258,
-0.10241402491345708,
-0.007... | [
0.13818325145002128,
-0.010217927995441689,
-0.045509600604692786,
-0.10565488844207331,
0.04377578290808763,
-0.08904152997362398,
0.08873621333772527,
-0.06365526047823228,
-0.027122532081086635,
-0.0037015000674255503,
-0.04495243549453799,
-0.07091272796658257,
-0.10418964839669864,
-0... | 6 | 6 | 0.841896 | 0.105837 | 0.879059 | 0.093972 | mattergen | mattergen_base |
mtgn_1290953_In2Sb1P1 | In2 Sb1 P1 | In2 Sb1 P1 | P3m1 | 156 | 0.012192 | 2025-12-09 19:54:58 | 1,064 | 3.923566 | 3.922849 | 4.365955 | 0.000718 | 0.443106 | 0.442388 | 0.443106 | -15.015365 | 0.250142 | 0.249882 | 0.805208 | -15.461248 | 0.001999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.425531072768803, 0.0036716904215943, 0.0005198144285162], [-2.2156654608357154, 3.831043021365577, -0.0011275872326937], [-0.0015214799305669, 0.000150870697997, 7.298719683769037]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4461417073135, 0.003547954229383424, -0.0002449323265222569], [-2.22610719469876, 3.8500859433535397, -0.0004198535002910127], [-0.002794626363185562, 0.0007740092007756645, 7.30069168822067]], "pbc": [true, true, tru... | 0.435077 | 0.805208 | [
0.00971156392024937,
0.058865330448605896,
-0.027001663752953653,
0.06043584923896812,
0.02885227117257659,
0.024843009341244886,
0.03429598572705101,
-0.09697655913808892,
0.13462773664881295,
-0.0857506483042578,
0.06140938230627259,
-0.24156074540570388,
0.08767344129547802,
-0.03219969... | [
0.011122696606614635,
0.05865600770905934,
-0.028209435842980003,
0.05934359250239506,
0.028814150728723814,
0.02710034322152073,
0.033291431478559716,
-0.09810933938785772,
0.13506822455126474,
-0.0864007788081657,
0.061369786998402134,
-0.24302457342267259,
0.08834353182234607,
-0.031743... | 6 | 6 | 0.362034 | 0.438112 | 0.357926 | 0.432374 | mattergen | mattergen_base |
mtgn_2877940_Ba1Sb1Pd2 | Ba1 Sb1 Pd2 | Ba3 Sb3 Pd6 | R-3m | 166 | -0.00516 | 2025-12-09 19:50:42 | 1,064 | 2.582011 | 2.465319 | 4.024242 | 0.116692 | 1.558923 | 1.442231 | 1.558923 | -19.38827 | 1.904542 | 2.139135 | 0.814998 | -19.436998 | 0.012148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.27824455906037, -0.0004976570532305, 1.7243867385189162], [1.7832020517344946, 3.8882376970492003, 1.7266262609670135], [0.0013112303762217, 0.0003487985827562, 6.144256703609341]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.369684176156126, 0.0034940020843591576, 1.763586694670516], [1.8255276510088583, 3.9697067094783756, 1.764449889199633], [0.05809746248824379, 0.03454732334863492, 6.143244458023814]], "pbc": [true, true, true], "a": ... | 1.619559 | 2.139135 | [
0.03162820235216493,
-0.04464653981038111,
0.06337426766967388,
0.10187577988799686,
0.12751322756107944,
-0.014826847971286432,
0.084043224274166,
-0.04150584003309278,
0.054386161059521605,
-0.0065981683056325,
-0.006726807024816955,
-0.09741405139000484,
-0.006905669514133003,
-0.025432... | [
0.032837856617551925,
-0.04351448525110935,
0.06686613357722014,
0.09913407322285611,
0.13273823510622718,
-0.01143204703069445,
0.08227063372662091,
-0.04587351867400605,
0.052133419710409544,
-0.006123663348762482,
-0.006345359529580926,
-0.1021035935163366,
0.0003621922868272745,
-0.027... | 6 | 6 | 0.38942 | 0.538636 | 0.366385 | 0.542562 | mattergen | mattergen_base |
mtgn_3546813_Sr1Li1In1As2 | Sr1 Li1 In1 As2 | Sr2 Li2 In2 As4 | I-4m2 | 119 | 0.004856 | 2025-12-09 19:45:08 | 1,064 | 4.156677 | 4.147412 | 3.478723 | 0.009265 | 0.668689 | 0.677954 | 0.677954 | -19.011813 | 0.473142 | 0.477105 | 1.029861 | -19.323826 | 0.01218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.002226853483564, 0.0077720028479527, -1.2149743988468098], [-0.3729258523048242, 3.9822866440377904, -1.2218699878447288], [0.0466714898570417, 0.0561151834027703, 7.390710337062878]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.986476795053438, 0.006630549301489635, -1.2045360431982584], [-0.3728847650631133, 3.9674070491321136, -1.212423677602963], [0.1457745953704437, 0.16388836306181462, 7.655907421730229]], "pbc": [true, true, true], "a"... | 0.660036 | 1.029861 | [
-0.04290395477229136,
0.10698650209472031,
0.030284831575460726,
-0.026338082052266176,
0.04713972924495509,
0.008746633709277928,
0.00763772316035857,
-0.07421150378059456,
0.0560863736965717,
-0.00783750089260889,
0.14608305400200292,
-0.13364614001939867,
0.11310104874139937,
0.04140951... | [
-0.039237788748958766,
0.10635710888352383,
0.02946081709977112,
-0.02913391384223283,
0.05003606208304523,
0.012151433827040908,
0.0075278003702527,
-0.07506998723582067,
0.05478871567868585,
-0.008488000942116278,
0.1482587633662869,
-0.13808462319607778,
0.11918659649759882,
0.045965428... | 1 | 1 | 0.310467 | 0.401905 | 0.370112 | 0.419519 | mattergen | mattergen_base |
mtgn_747987_Sr1Hf1Sb2 | Sr1 Hf1 Sb2 | Sr3 Hf3 Sb6 | R-3m | 166 | 0.003969 | 2025-12-09 19:34:22 | 1,064 | 4.702567 | 4.682044 | 4.221102 | 0.020523 | 0.460942 | 0.481465 | 0.481465 | -22.778838 | 3.95232 | 3.657217 | 0.996245 | -22.732979 | 0.003666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.091309011039185, -0.0022734073907739, 1.1547048815201786], [1.8879271636037298, 3.6290395958404122, 1.1558493818533144], [-0.0323936400302532, -0.0230379935740163, 7.901528476621629]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1462908112422285, -0.001891131104614156, 1.1724940799470602], [1.9134743881840832, 3.6789591472111227, 1.1743342781205433], [0.0011578068062440261, -0.0012202983714800122, 7.902800925335918]], "pbc": [true, true, true... | 2.868594 | 3.95232 | [
-0.018276447001982544,
-0.07231589667877507,
0.06489165190856806,
0.05641277697919132,
0.11354243687432103,
-0.025881118980275272,
0.0067437830774703875,
-0.06980211684209553,
0.07116041370508039,
-0.09646070055188125,
0.05543489436043778,
-0.1344645446246452,
0.07750556046847953,
0.027665... | [
-0.015518733046181107,
-0.07203499905655482,
0.06551751540414445,
0.05317695555503868,
0.11575074925110401,
-0.022318309937129847,
0.0035907264303859376,
-0.0743332750079678,
0.07101038830577242,
-0.09696684051841217,
0.05545970753041071,
-0.137952295142145,
0.0813500223821794,
0.029934424... | 6 | 6 | 0.206947 | 1.10655 | 0.194375 | 1.136095 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3144439_Sr1Hg1F2 | Sr1 Hg1 F2 | Sr3 Hg3 F6 | R3m | 160 | null | 2025-12-09 19:41:34 | 1,064 | 1.999118 | 2.00576 | 1.799587 | 0.006642 | 0.206173 | 0.199531 | 0.206173 | -16.603887 | 0.008429 | 0.00855 | 0.003612 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7611919329396475, -0.0015882139253646, 0.9319253610681631], [1.7675965306076027, 3.320230932802705, 0.9304231811329594], [0.0222218193051656, 0.0174061658776613, 7.871687053168735]], "pbc": [true, true, true], "a": 3.... | null | 0.006864 | 0.00855 | null | [
0.008901670639504651,
-0.020378862045732984,
0.08029064826096471,
-0.11321321497882814,
0.04934247418311621,
-0.05050132455645779,
0.010099938718268517,
-0.03126785023429865,
-0.014855944534492174,
-0.04660554034631835,
-0.05235441713004276,
-0.03871218957297776,
0.06542223487468041,
-0.09... | null | 6 | null | null | -0.018621 | -0.086016 | mattergen | mattergen_base |
mtgn_3142528_K1Cd3Ag2 | K1 Cd3 Ag2 | K1 Cd3 Ag2 | P6/mmm | 191 | -0.000001 | 2025-12-09 19:56:50 | 1,064 | 1.1131 | 3.057915 | 3.045509 | 1.944815 | 0.012406 | 1.932409 | 1.944815 | -9.203943 | 4.929746 | 4.40954 | 4.410116 | -9.980686 | 0.00033 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.713850898624024, 0.0002423367920724, -0.0002144087259897], [8.99993922674e-05, 5.240200000878564, -3.0227754945836662], [-0.0017091953695065, -0.0012963679257952, 6.048382034609575]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.60924421655645, 0.0005693408925787206, 0.00037777220266116423], [5.39006935155165e-05, 5.411538557119134, -3.1229985969767116], [-0.0008977888323829095, -0.0022207473278182638, 6.24739340127443]], "pbc": [true, true, ... | 4.583134 | 4.929746 | [
-0.009003043867949005,
0.017019260162849867,
0.08066054263141258,
0.007911297032063688,
0.07373414259500133,
-0.09940901254486874,
0.014382282882319797,
-0.15971460555876682,
0.05335658762287254,
-0.025456873318367667,
-0.028144154114343387,
-0.15001825680814637,
0.0438704185036109,
-0.064... | [
-0.008910193596359325,
0.016981880325543413,
0.08092232494773381,
0.0001547785812409247,
0.07269477367714665,
-0.09518602152974555,
0.012750183682817537,
-0.16176239979589757,
0.05551789254767211,
-0.023750792050007522,
-0.026785021770425452,
-0.1535087429033644,
0.0414951795119895,
-0.062... | 6 | 6 | 0.882362 | 1.48486 | 0.866975 | 1.494865 | mattergen | mattergen_base |
mtgn_3068892_Tl2Br2 | Tl2 Br2 | Tl6 Br6 | R3m | 160 | 0.003609 | 2025-12-09 19:39:35 | 1,064 | 2.207143 | 2.201858 | 2.304781 | 0.005285 | 0.102924 | 0.097639 | 0.102924 | -11.259291 | 0.008903 | 0.008811 | 0.010825 | -11.485378 | 0.003976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504754464748239, 0.0048082888351151, 1.2785272222788042], [2.067862939719867, 4.0021605751451705, 1.2767463732475246], [-0.0411478195091207, -0.0216702903368775, 8.720944540404721]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.51555466451482, 0.0022871371641775703, 1.2840882923525574], [2.0707393208201395, 4.011923894271108, 1.2817043137865547], [-0.011721603349263083, -0.0050596868945774545, 8.654782129419925]], "pbc": [true, true, true], ... | 0.009513 | 0.010825 | [
-0.018922255924484647,
0.052837339646026826,
-0.03666269258267013,
-0.06262450752574056,
-0.06153765668870206,
-0.17930248772351662,
-0.048639531830811475,
-0.13841493822026474,
0.10690687818185772,
-0.0663418268705654,
-0.09122370112930384,
-0.1659977169166905,
0.03784083095419495,
-0.025... | [
-0.01893764557151559,
0.05244058628980861,
-0.03671926648996392,
-0.06221236975471549,
-0.06174169869058146,
-0.17949578818322603,
-0.04830345878060345,
-0.137886331999365,
0.10728709650256724,
-0.06612879804866335,
-0.09105474615457262,
-0.1654082960324148,
0.03748020339843855,
-0.0255224... | 6 | 6 | 0.037942 | 0.051557 | 0.039926 | 0.049965 | mattergen | mattergen_base |
mtgn_3246920_Sr1Li1Cu1P2 | Sr1 Li1 Cu1 P2 | Sr2 Li2 Cu2 P4 | I-4m2 | 119 | -0.000824 | 2025-12-09 19:45:58 | 1,064 | 3.330112 | 3.367083 | 3.890084 | 0.036971 | 0.523001 | 0.559972 | 0.559972 | -21.633061 | 0.44994 | 0.495934 | 0.937525 | -22.106007 | 0.000337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.855481136639446, 0.0006441087665954, -1.5036643960207001], [-0.5868931568989453, 3.8103210613288057, -1.5046459659477793], [-0.0017974460350777, -0.0014275941752399, 5.687217394216235]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9266381606119642, 0.0002163075312830473, -1.5318708021338987], [-0.5981029188408474, 3.880948713089293, -1.5327256786386192], [-0.01751643620197088, -0.01953507231337377, 5.753679052224501]], "pbc": [true, true, true]... | 0.627799 | 0.937525 | [
-0.1426555282332576,
-0.02490599057210467,
0.025374385577134284,
0.03178004800382299,
-0.06553651999879626,
0.06347021601400007,
-0.01080064797869118,
0.010806727984389187,
0.07303722826804068,
-0.03197667460526522,
0.04029903652803786,
-0.18977025592257862,
0.19920906172600308,
0.05378757... | [
-0.13849319256511086,
-0.02769087463068326,
0.026340246276324985,
0.025488768829985926,
-0.0604222845970259,
0.06958148416314328,
-0.01334283499667604,
0.008730079156504283,
0.07537635310968899,
-0.03547154429777831,
0.0398655993823559,
-0.1964037784990785,
0.20650517711122385,
0.054253656... | 6 | 6 | 0.152542 | 0.293998 | 0.138351 | 0.356522 | mattergen | mattergen_base |
mtgn_3515479_K2Cd2Sn2 | K2 Cd2 Sn2 | K4 Cd4 Sn4 | I4/mmm | 139 | -0.000866 | 2025-12-09 19:41:51 | 1,064 | 4.514316 | 4.513787 | 4.29483 | 0.000529 | 0.218957 | 0.219486 | 0.219486 | -11.949118 | 2.63453 | 2.594296 | 0.986745 | -13.22061 | 0.027345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536275159974085, 0.0022660171008221, -1.3825205099185802], [-0.4206361606676475, 4.515685950141606, -1.3868892858561488], [0.362330904188407, 0.4081834774866157, 9.337056282964538]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.715710392847072, 0.0024692356063209654, -1.4296327082852742], [-0.44145476270231115, 4.689331217679952, -1.4482403511051138], [0.30146576723265317, 0.31128909816035844, 9.407973633191576]], "pbc": [true, true, true], ... | 2.071857 | 2.63453 | [
-0.023207460935694212,
0.02434178267804613,
0.06412131586159797,
-0.039316638822018905,
0.10222013577450571,
-0.10734017751772017,
0.04158224015871342,
-0.11254180906840634,
0.04033429726384757,
0.014391678832875593,
-0.006597740471621612,
-0.19434244538572112,
0.01818127926715737,
-0.0161... | [
-0.027269488704275896,
0.02544350633290904,
0.061494178950160384,
-0.04197186484222113,
0.10601135279350642,
-0.10518405017742209,
0.038612393376661704,
-0.11149866855373865,
0.0401076610809794,
0.01390379998702141,
-0.0038824207006113074,
-0.19649530368898624,
0.014312593359350477,
-0.011... | 1 | 1 | 2.252553 | 1.459958 | 2.06708 | 1.34753 | mattergen | mattergen_base |
mtgn_3173443_K1Fe2N2 | K1 Fe2 N2 | K2 Fe4 N4 | I4/mmm | 139 | 0.000003 | 2025-12-09 19:48:18 | 1,064 | 4.103268 | 4.080628 | 2.701096 | 0.02264 | 1.379532 | 1.402172 | 1.402172 | -35.050849 | 0.789627 | 0.78532 | 0.326219 | -35.373684 | 0.005743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2265186550724176, 0.0004194279785129, -0.9230587071624805], [-0.2643658720379682, 3.214672638462358, -0.9252476500890765], [0.0235039386966312, 0.0211479163395086, 6.18070688631682]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2328162383028127, 0.0001258130652440552, -0.9245704407962245], [-0.2654233932551036, 3.220159596989507, -0.9276307785154474], [0.06576983742540166, 0.06551178687788817, 6.338438210550266]], "pbc": [true, true, true], ... | 0.633722 | 0.789627 | [
-0.007597822607635122,
-0.012678470690325261,
0.09004806905660777,
0.06411185669388994,
0.26733111864185644,
-0.02764630362575295,
0.06168569695450741,
-0.014026999849869853,
0.1466262719095202,
0.08615465686540942,
0.020289478858995708,
-0.04050440196153347,
0.06755619852546384,
0.1017184... | [
-0.009849223010159253,
-0.013543538173996084,
0.0956859685962139,
0.06207557859991858,
0.269184403484131,
-0.026605861669529978,
0.0641463950054608,
-0.014500483328743879,
0.14449113838360791,
0.08823443179902886,
0.019241424246373495,
-0.037570221521834465,
0.07102078969669579,
0.10362491... | 6 | 6 | 0.669076 | 1.287627 | 0.683178 | 1.258075 | mattergen | mattergen_base |
mtgn_983599_K1Mn2S2 | K1 Mn2 S2 | K2 Mn4 S4 | I4/mmm | 139 | 0.004782 | 2025-12-09 19:47:05 | 1,064 | 4.092735 | 4.086707 | 3.087965 | 0.006028 | 0.998742 | 1.00477 | 1.00477 | -30.582952 | 1.866783 | 1.864129 | 0.920396 | -31.049889 | 0.013488 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5307412979631514, -0.0095025829751016, -0.9359828595790708], [-0.237872652631163, 3.5226476466664094, -0.9358526943449043], [-0.0314260459946847, -0.034395877180462, 7.008546604521722]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.519153124015147, -0.009222797515018609, -0.933173431466046], [-0.23681293690875488, 3.5113694549841257, -0.9329297459572098], [0.018463024616640237, 0.019054134047513414, 7.174795838814087]], "pbc": [true, true, true]... | 1.550436 | 1.866783 | [
-0.07460386391150892,
0.15345005391494593,
0.06086889687945658,
-0.004349010148707999,
0.1622575016584701,
-0.07814352210481475,
0.06608720147389005,
-0.13795558682954195,
0.043174488270655335,
0.03335426247280062,
0.04116404399325283,
-0.12252353568052879,
0.26679793492244264,
0.076185364... | [
-0.07897293725197617,
0.1494927055922598,
0.07056397544810093,
-0.011347686030622995,
0.16843506174928133,
-0.08850358037725747,
0.08998601686436236,
-0.14177768315085915,
0.05311941417686226,
0.03604659238729387,
0.038636812887311904,
-0.12607170977252272,
0.2805253191884559,
0.0695412537... | 6 | 6 | 0.619169 | 0.638704 | 0.6713 | 0.957933 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2945877_Ba1Sb2Ir1 | Ba1 Sb2 Ir1 | Ba2 Sb4 Ir2 | I-4m2 | 119 | 0.010193 | 2025-12-09 19:48:50 | 1,064 | 3.631458 | 3.628154 | 3.709157 | 0.003304 | 0.081003 | 0.077699 | 0.081003 | -20.967209 | 2.662346 | 2.623414 | 2.083182 | -21.449276 | 0.005537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287903302614358, -0.0019156218688068, -1.6841061300406759], [-0.6662591881626294, 4.234262884687015, -1.6908401695074906], [0.0482265617313173, 0.0634883507597088, 6.42158608544133]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.42727357923001, 5.8002507399603234e-05, -1.739056000519296], [-0.6864350467582265, 4.375971709448482, -1.747362248895417], [-0.09566901635980461, -0.10705623105035243, 6.261504439663011]], "pbc": [true, true, true], "... | 2.456314 | 2.662346 | [
0.009897178886296792,
0.008836622434702679,
0.059668379171232466,
0.04679905405894935,
0.2063203765455498,
-0.030071629935787457,
0.13884119558680316,
-0.025769100788451838,
0.05252743664785462,
-0.0746185924181322,
-0.010222292404202618,
-0.10691072299165516,
0.05472245876588654,
0.009202... | [
0.015489348630879557,
0.007740797653057196,
0.06322244241724673,
0.042238342356158726,
0.21100183566799677,
-0.026736222548408274,
0.13956815775305523,
-0.027817449413479876,
0.052623155399339025,
-0.07450101287561928,
-0.010265864161136763,
-0.10928307542635057,
0.056714391866996096,
0.01... | 6 | 6 | 1.339371 | 0.444679 | 1.216604 | 0.416781 | mattergen | mattergen_base |
mtgn_3392987_Sr1Li1Hg1Sb2 | Sr1 Li1 Hg1 Sb2 | Sr2 Li2 Hg2 Sb4 | C2 | 5 | 0.005024 | 2025-12-09 19:43:56 | 1,064 | 3.168625 | 3.201097 | 4.196839 | 0.032472 | 0.995742 | 1.028214 | 1.028214 | -14.691849 | 0.59974 | 0.618241 | 1.049838 | -14.9116 | 0.009061 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319691707762562, 0.0266221776166248, -1.346697884130994], [-0.4137754244398107, 4.300793530920691, -1.3424804822069565], [0.0507919953675179, 0.0597205910215853, 7.315933033675074]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.301182639993587, -0.0022167443624789385, -1.3833004180582944], [-0.44298099279311126, 4.281162545922957, -1.3866703157856535], [0.07000418103780935, 0.06800086100190932, 7.573541348529843]], "pbc": [true, true, true],... | 0.755939 | 1.049838 | [
0.015181133023578902,
0.009848031137729262,
0.026675135507353055,
-0.00834062027556649,
0.10304861701421472,
-0.06255791937004865,
0.011368694893779407,
-0.09418949572189281,
0.03471041085293452,
-0.08608008630522183,
0.007474547799768116,
-0.17551056646160912,
0.05793635783621347,
0.02534... | [
0.01765993460470196,
0.011619174420987671,
0.026479239205334848,
-0.01155380729490509,
0.10532905988594829,
-0.057748782560071044,
0.008699514763046107,
-0.09763300837200642,
0.035268057903535266,
-0.08746308144644452,
0.006664778154741152,
-0.18034353984536297,
0.06130542675399022,
0.0267... | 1 | 1 | 0.664771 | 1.234865 | 0.596745 | 1.273605 | mattergen | mattergen_base |
mtgn_2947406_Sr1Mg1Hg1Ge2 | Sr1 Mg1 Hg1 Ge2 | Sr2 Mg2 Hg2 Ge4 | I-4m2 | 119 | -0.002042 | 2025-12-09 19:51:15 | 1,064 | 3.402753 | 3.398496 | 3.532685 | 0.004258 | 0.134189 | 0.129931 | 0.134189 | -14.159918 | 1.439628 | 1.45254 | 2.86036 | -14.652161 | 0.005642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.187420819224061, -0.0155489626335728, -1.5530997937161877], [-0.5682755071454244, 4.1490877203549665, -1.554944264282022], [0.0507321569211208, 0.0582202539482011, 6.74087329331248]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2398572678536155, -0.00408989995877061, -1.5494688320552579], [-0.5632051608028217, 4.202533522899357, -1.5496090544697112], [0.06039444588587693, 0.07202057471675094, 6.749359417837952]], "pbc": [true, true, true], "... | 1.917509 | 2.86036 | [
0.04756439850980311,
-0.018935354449615808,
0.0536122477329493,
-0.08122132806504824,
-0.008429246272637497,
0.027527013834076564,
0.01968420654897814,
-0.11045138593392005,
0.06964532994073247,
0.02871553250972928,
0.01675393115687042,
-0.1483138988478886,
0.01019179002289312,
0.054024400... | [
0.04918262286665573,
-0.018838539132667878,
0.05233134620046505,
-0.08476052122571649,
-0.009461830358533081,
0.028753980826192897,
0.017978986087194067,
-0.11194433267944559,
0.07182137920356835,
0.026981217948820004,
0.016922984187616452,
-0.1522907743974182,
0.010588271979742847,
0.0560... | 6 | 6 | 0.724164 | 1.266088 | 0.694778 | 1.294477 | mattergen | mattergen_base |
mtgn_612141_In1Ag1Te1S1 | In1 Ag1 Te1 S1 | In1 Ag1 Te1 S1 | Pmm2 | 25 | 0.005524 | 2025-12-09 19:52:54 | 1,064 | 3.452564 | 2.333546 | 3.589226 | 1.119017 | 1.255679 | 0.136662 | 1.255679 | -13.781852 | 1.047758 | 0.431553 | 0.206256 | -14.189392 | 0.010144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.427222455966564, -0.0025295321325376, -0.0007419973967083], [0.0027581283889132, 4.199374267950748, 0.0031998221542636], [-0.0003963116360599, -0.0051564688130755, 6.181634115550767]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.492185768386429, -0.002854195595152809, -0.0005274630206699852], [0.0024815326134587723, 4.192967469017863, 0.0028954362143795913], [-8.422295163655488e-05, -0.005727666638675572, 6.351426941800181]], "pbc": [true, tr... | 0.561856 | 1.047758 | [
0.0012682846960186435,
0.09843010070832675,
0.025038144469447104,
0.025179376185830733,
0.0279684020571171,
-0.00365444794779321,
-0.03882891093871223,
-0.15528852516513844,
0.08825999632581154,
-0.09208491707559034,
0.04289078755957577,
-0.16201145161584607,
0.023576566488347377,
0.012549... | [
0.0035324105159167934,
0.09739210691376457,
0.024884523369953233,
0.020428375290276253,
0.031271372684989425,
0.005173393626376879,
-0.04323132088878698,
-0.1622053992984439,
0.09049006700506307,
-0.09339982117636268,
0.04424210557961326,
-0.17045657253052593,
0.024577906213013402,
0.01521... | 6 | 6 | 0.059844 | 0.218559 | 0.063242 | 0.232607 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3415470_Na1In2Sb2 | Na1 In2 Sb2 | Na2 In4 Sb4 | C2/m | 12 | 0.01425 | 2025-12-09 19:58:51 | 1,064 | 4.072123 | 4.758013 | 4.076354 | 0.68589 | 0.681659 | 0.004231 | 0.68589 | -15.404995 | 0.391516 | 1.501961 | 0.87907 | -15.706287 | 0.038634 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.335575663451151, 0.0019266230697981, -1.5481633023638561], [-0.05678709148916, 5.244451876713376, -0.1683971549577824], [0.0514689317646742, -0.197509302616136, 6.930708658574058]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.486905370664581, -0.001038796167699298, -1.606444557396166], [-0.03714431922247219, 5.191285125914984, -0.10388176127123494], [0.08794111330366747, -0.10481328858023778, 7.288262911605154]], "pbc": [true, true, true],... | 0.924182 | 1.501961 | [
-0.00852859658900448,
0.0628294814538413,
0.04577780692186945,
0.04798512322418025,
0.11459726800120666,
-0.0322226706168128,
0.03424878646101979,
-0.10480794906329605,
0.08063057308294981,
-0.10215492125144059,
0.05887501523882582,
-0.2096800772440334,
0.030740123911722726,
-0.04983846580... | [
-0.0069480855471868,
0.0648822326082504,
0.04718388225293939,
0.03828622472073388,
0.11532931923355409,
-0.028775317014970426,
0.03062289215948546,
-0.10787194215611091,
0.08036181152486946,
-0.10201145493825584,
0.0606625316405909,
-0.21957026790780504,
0.036302771597371164,
-0.0427081948... | 1 | 1 | 0.526281 | 1.224633 | 0.470264 | 1.311428 | mattergen | mattergen_base |
mtgn_769685_Ba1Si1H1Au1 | Ba1 Si1 H1 Au1 | Ba1 Si1 H1 Au1 | P3m1 | 156 | -0.005968 | 2025-12-09 19:47:09 | 1,064 | 3.2301 | 3.230534 | 4.179422 | 0.000434 | 0.948888 | 0.949322 | 0.949322 | -15.93111 | 2.388378 | 2.389404 | 0.897648 | -15.998901 | 0.015981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559276084764551, -0.0002268016467069, -0.0003326683454648], [-2.279486449981861, 3.9488548081538086, 0.0013955814187387], [2.27813230398e-05, -0.0004989418148503, 4.459828014197996]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442395100725844, 0.0005521452219098647, -0.00028902800666445456], [-2.220380266437196, 3.8478304981690465, 0.0009087827423488711], [4.4823510027120703e-05, -0.0012226501703273922, 4.869432585699464]], "pbc": [true, tr... | 1.89181 | 2.389404 | [
-0.09476207087124267,
-0.1433048150628301,
0.13385236645404672,
0.017879003204685332,
0.041102321479555406,
-0.03574152041143412,
0.06855566210474673,
-0.12309014102988734,
-0.0010550780745151173,
0.07109586236469567,
0.0552537071697332,
-0.13241604356049336,
0.08882679447771691,
-0.010886... | [
-0.09920188196313492,
-0.14607331659706355,
0.13550455506925194,
0.01608986206955982,
0.042046872915193934,
-0.03128554827549691,
0.0593817410622773,
-0.12489272587082471,
-0.002843319284355633,
0.06964751998940492,
0.05102234714740597,
-0.14077677318006016,
0.09202584298707189,
-0.0032368... | 6 | 6 | 0.634563 | 1.032418 | 0.626812 | 1.131064 | mattergen | mattergen_base |
mtgn_3153152_K1Ce1Ge2Au2 | K1 Ce1 Ge2 Au2 | K1 Ce1 Ge2 Au2 | P-3m1 | 164 | null | 2025-12-09 19:42:47 | 1,064 | 4.222286 | 4.22239 | 3.730453 | 0.000104 | 0.491938 | 0.491834 | 0.491938 | -25.420253 | 3.556628 | 3.556611 | 1.641852 | -25.849627 | 0.005126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.541572856800882, -0.0022973465897181, -3.9283530575e-05], [-2.268924399548629, 3.9342418133959915, -0.0005086187453563], [0.0001870189700862, 0.0008691658622542, 8.235086827641066]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570349586236328, -0.0022681239384234964, 0.0002355527435145352], [-2.28326308386057, 3.9591584144236034, -0.0005340047949229402], [0.000690998263612027, 0.0011516412795790033, 8.537637543636006]], "pbc": [true, true, ... | 2.918363 | 3.556628 | [
-0.021812149712930995,
-0.06335282659496876,
0.0914586797002559,
0.0810292495178424,
0.06312876028257405,
0.00509958756996403,
0.0044113419903476945,
-0.08533682079930777,
0.1124330326582469,
0.09600536845475464,
0.06518859029925879,
-0.09852584093455048,
0.04319247701571697,
0.03416341160... | [
-0.019579125950582452,
-0.06338372225921159,
0.09352099105885876,
0.07598096908078218,
0.05961834346775325,
0.011323393990609505,
-0.002184515726718047,
-0.09051108780686884,
0.11385407951681675,
0.09466591198536715,
0.06345714841891563,
-0.10833791738241995,
0.04312195333963398,
0.0378400... | 6 | 6 | 0.345635 | 1.498045 | 0.333769 | 1.480522 | mattergen | mattergen_base |
mtgn_3049408_Rb2P1Pt1 | Rb2 P1 Pt1 | Rb4 P2 Pt2 | Imm2 | 44 | 0.007473 | 2025-12-09 19:44:52 | 1,064 | 2.790008 | 2.256651 | 2.3365 | 0.533357 | 0.079849 | 0.453508 | 0.533357 | -15.162434 | 0.061201 | 0.027807 | 0.03364 | -15.150764 | 0.013638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.126992290072548, -0.0009211036794454, -1.503394911854271], [-1.0557743985336312, 5.164720512068435, -2.9018159696068957], [-0.0699143882887088, -0.0209330290706359, 6.226216704621894]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.130754474775831, -0.001106507850609264, -1.5046675167912062], [-1.0747604816222274, 5.257235952230613, -2.9531863841503574], [-0.05527804420160051, -0.05433405367951286, 6.271866606188352]], "pbc": [true, true, true],... | 0.040882 | 0.061201 | [
0.062137455885115135,
0.00031835055151518965,
0.037803761808285985,
0.0045305644230442775,
-0.037838901247507606,
0.020370847683041805,
0.032249375222128944,
-0.07253966083156344,
0.03857492251042649,
-0.02377002671078177,
0.05860297076968533,
-0.12820728580381466,
0.03158764674229421,
-0.... | [
0.06287554938865736,
0.003214164801357708,
0.039516867394877975,
9.86393612806974e-7,
-0.041036872881549925,
0.025989522354608312,
0.02829249324071091,
-0.07530337492745473,
0.03901779539854984,
-0.028416967699205223,
0.06038481316978742,
-0.1268939606847604,
0.033000022535159906,
-0.03782... | 6 | 6 | 0.541211 | 0.629816 | 0.533937 | 0.595925 | mattergen | mattergen_base |
mtgn_3340859_Na1Ge2Pt2 | Na1 Ge2 Pt2 | Na4 Ge8 Pt8 | Fmmm | 69 | 0.003521 | 2025-12-09 19:58:27 | 1,064 | 4.569999 | 4.236254 | 2.992807 | 0.333745 | 1.243446 | 1.577191 | 1.577191 | -24.826017 | 2.966292 | 3.260452 | 2.894874 | -25.035709 | 0.004303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.022872963176638, 0.3739741761296131, -1.710256173957788], [-0.2059605847016983, 4.034121955067504, -1.710887988208174], [-0.2569261281405795, -0.2947715411518659, 5.9887169210001]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.026724480065516, 0.35167628147036695, -1.7072975751835824], [-0.22865008924091607, 4.035299450781054, -1.707986078389997], [-0.20910218838109412, -0.23962173061431105, 6.099114420569617]], "pbc": [true, true, true], "... | 3.040539 | 3.260452 | [
0.12132162643609293,
0.08520662634861172,
0.03958137893068252,
0.01972894036826707,
0.03146459587799666,
0.10338555487941892,
0.06182161970814117,
-0.0879805040954249,
0.08131811118167173,
0.037731503302281644,
0.00902041140520651,
-0.07945798301894726,
0.015938992322546763,
0.049545148596... | [
0.12462739749446436,
0.08597628847645591,
0.036757899539695736,
0.015210085047953681,
0.03229632918400266,
0.10926901933365732,
0.06197078831406257,
-0.09102700772378028,
0.08185290327407188,
0.035784703055954735,
0.009070185591765176,
-0.08418966537893988,
0.01696763308756194,
0.047505808... | 6 | 6 | 0.893811 | 1.320136 | 0.741605 | 1.144844 | mattergen | mattergen_base |
mtgn_3601032_Rb1Ag1Pt1S2 | Rb1 Ag1 Pt1 S2 | Rb1 Ag1 Pt1 S2 | Pmmm | 47 | null | 2025-12-09 19:44:49 | 1,064 | 3.467156 | 4.342991 | 2.835943 | 0.875835 | 1.507047 | 0.631213 | 1.507047 | -20.822356 | 0.099866 | 0.670425 | 0.029585 | -20.766668 | 0.000869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5964394242931497, -0.0007891835168452, 0.001466125684224], [0.0013591641981004, 4.576463491189978, -0.0018884101073571], [-0.0033537865478756, -0.0014778528338636, 6.982781121736983]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.611572445950703, -0.0006779742573529925, 0.001458191305291351], [0.0015245758408989631, 4.66392195305453, -0.0010339099532407738], [-0.0034001414060479585, -0.00018188623141763047, 7.024091634124927]], "pbc": [true, t... | 0.266625 | 0.670425 | [
0.027626672157838345,
0.2130993125942619,
0.04221011291842719,
0.06450483378053795,
0.009359647552135152,
-0.04095559117491877,
-0.09386970063342678,
-0.14922580439411934,
0.03981553209310359,
-0.05988926004061308,
-0.04124166244751274,
-0.1697688803749165,
0.013881306001680693,
0.05383833... | [
0.0275361842682341,
0.21964463473819312,
0.04298787788196546,
0.0661632129140606,
0.014439884912712442,
-0.036749456611005635,
-0.09421183917519715,
-0.15469975691106316,
0.040741874959509344,
-0.06295685829303402,
-0.041246786471964246,
-0.1739828700847254,
0.018506943356480267,
0.0553972... | 6 | 6 | 1.289568 | 0.419039 | 1.311498 | 0.407397 | mattergen | mattergen_base |
mtgn_611955_Rb1Ag1O2 | Rb1 Ag1 O2 | Rb2 Ag2 O4 | C2/m | 12 | 0.015121 | 2025-12-09 19:45:17 | 1,064 | 3.178125 | 1.86559 | 2.690382 | 1.312535 | 0.824793 | 0.487742 | 1.312535 | -16.12114 | 0.101868 | 0.070889 | 0.118143 | -16.144505 | 0.000959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.01631831540591, 0.0023104872600449, 0.7412428206868446], [1.584667173602066, 3.914227739620854, 0.2095139244529828], [0.0112264976061909, 0.0145502404763118, 6.290505882343283]], "pbc": [true, true, true], "a": 3.1060... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.050688422707429, -0.0014596501560314654, 0.7534297683502486], [1.597437370070234, 4.074315875482439, 0.2144399240715944], [0.02806532099917748, 0.014258526682991934, 6.326029818056001]], "pbc": [true, true, true], "a"... | 0.096967 | 0.118143 | [
-0.03766304236837411,
-0.056527985368636506,
0.04809791404043648,
-0.025685644837882445,
-0.07108301923670049,
-0.051503976968190354,
-0.10935839557791233,
-0.07395909908501447,
0.025726373849211216,
0.0373419887408737,
-0.06435781762954867,
-0.2546137441134496,
-0.0702258240590174,
-0.056... | [
-0.04199745313809718,
-0.05568168140879584,
0.05340973782437747,
-0.02929497692026696,
-0.07258055573231723,
-0.0415019346253885,
-0.11239570347315933,
-0.08139921694977964,
0.020087181601514,
0.038042454328281086,
-0.06444238748296649,
-0.2581922916556173,
-0.06985947499137116,
-0.0568030... | 6 | 6 | 0.896753 | 0.496827 | 0.906434 | 0.413558 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3421670_Cs2In1Sb1 | Cs2 In1 Sb1 | Cs4 In2 Sb2 | Amm2 | 38 | 0.01071 | 2025-12-09 19:51:14 | 1,064 | 3.840679 | 2.490285 | 3.018028 | 1.350394 | 0.527743 | 0.822651 | 1.350394 | -9.749053 | 2.32248 | 0.456092 | 0.626253 | -9.867286 | 0.012578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6582545020054305, 0.0037711984429535, 0.0022511318404761], [-0.0046510398878162, 5.504062326262127, -2.263403566100019], [0.0040887322168653, 0.0075800631629162, 7.832966889104219]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.709644494316271, 0.006519560615946138, 0.0026896615826421484], [-0.0016724636549831742, 5.559233545414619, -2.2845526873610593], [0.004970452319504877, -0.06279640816444222, 7.735034645762123]], "pbc": [true, true, tr... | 1.134942 | 2.32248 | [
0.05516259704147354,
-0.07338502990459272,
0.008986407656712478,
-0.039853397814481495,
0.10929081664403102,
-0.07783727548116419,
-0.05984568996289435,
-0.08361246334963637,
-0.0669086739977163,
-0.09974654223238993,
0.027796941296027895,
-0.14788474347708358,
-0.045774680269910696,
-0.14... | [
0.05689436861041753,
-0.07304441709836175,
0.008610560179372981,
-0.04084124675822341,
0.10956822243891212,
-0.07628167327849138,
-0.05997008085796513,
-0.08464694829353168,
-0.06670902043199314,
-0.10010196589906614,
0.027949710982133828,
-0.14852130720823645,
-0.04511640123404215,
-0.147... | 1 | 1 | 0.652948 | 0.5293 | 0.657574 | 0.527992 | mattergen | mattergen_base |
mtgn_3553204_Mn1Si1Ir2 | Mn1 Si1 Ir2 | Mn1 Si1 Ir2 | P4/mmm | 123 | -0.002094 | 2025-12-09 20:02:37 | 1,064 | 4.14365 | 4.143491 | 4.800264 | 0.000159 | 0.656773 | 0.656614 | 0.656773 | -32.916793 | 4.383177 | 4.38314 | 4.391404 | -34.035988 | 0.042186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7230355400762485, -0.0013238593903423, 0.0002190273735464], [0.0013706855017358, 2.7230095784761623, 0.0016655686615676], [-0.0004337025322363, -0.0042880375866634, 6.8347414782633304]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.896420736563918, -0.0013784449685161734, 0.00018031897046292636], [0.0014876681058299316, 2.896438522769074, 0.0018660191777199438], [-0.000549563334601351, -0.0038996842684964755, 6.600301619412096]], "pbc": [true, t... | 4.385907 | 4.391404 | [
0.09225398901495652,
0.12990000807051533,
0.06841318960823631,
-0.14801204527704168,
0.1627051053286791,
0.07514991152633774,
0.07165075139897276,
-0.24065641475480404,
0.13979170934381416,
-0.012423669024860133,
0.10199247518385743,
-0.09005876866559656,
0.20120488209095944,
-0.0545546326... | [
0.09049996022011148,
0.10798195868046667,
0.09848722603950488,
-0.12367461882805558,
0.16481160295552688,
0.07303493273341428,
0.11128681736924813,
-0.2662729741290231,
0.1460780365243638,
0.0004055046419302287,
0.10941695179658896,
-0.05759468775276003,
0.1991214127741063,
-0.055052722670... | 6 | 6 | 1.244926 | 0.339321 | 1.236296 | 0.366796 | mattergen | mattergen_base |
mtgn_2881566_Mn2O2 | Mn2 O2 | Mn2 O2 | P6_3/mmc | 194 | 0.014638 | 2025-12-09 20:04:06 | 1,064 | 3.772578 | 3.780481 | 2.382478 | 0.007903 | 1.398003 | 1.390101 | 1.398003 | -29.60652 | 7.009861 | 6.989838 | 3.60293 | -31.225473 | 0.000252 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3611681417766923, 8.34122959348e-05, -0.0014384943803338], [-1.684453042725797, 2.9111716433483, -0.0017430438850517], [0.0016662010041107, 0.0038090290058787, 4.054762791671669]], "pbc": [true, true, true], "a": 3.36... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.724821435626733, -0.0003301662832692672, -0.0012223559477865698], [-1.8670643179076147, 3.2259332227740667, -0.0016483713812755463], [0.002305340658894096, 0.0048988311593514775, 4.483482804236912]], "pbc": [true, tru... | 5.867543 | 7.009861 | [
-0.0707058321076911,
0.07865806335152215,
0.07089518266628997,
-0.0837365313421849,
0.11096673076256973,
0.15951606925581205,
-0.016432714346711945,
-0.038584265779422415,
-0.04973163364576037,
-0.06373907065043319,
0.06192094291542727,
-0.1631230391082143,
0.14226846351141045,
0.094640822... | [
-0.09491720217365568,
0.03622014102826272,
0.07547206502478082,
-0.13218595376790165,
0.24013468683242423,
0.2018797110780082,
0.004546437447170391,
-0.1554764633374715,
-0.04298340441538265,
-0.01253949138259098,
0.16089545261178612,
-0.08682131875376971,
0.21879099717822104,
0.0940578113... | 6 | 6 | 0.652258 | 0.280881 | 1.29046 | 0.396651 | mattergen | mattergen_base |
mtgn_3444995_Na1Cu2Te2 | Na1 Cu2 Te2 | Na3 Cu6 Te6 | R-3m | 166 | -0.000813 | 2025-12-09 20:00:17 | 1,064 | 2.621976 | 2.711563 | 2.667148 | 0.089587 | 0.044416 | 0.045172 | 0.089587 | -16.732789 | 1.610484 | 1.746704 | 0.964457 | -17.414555 | 0.009743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.954669761870202, -0.0050501193595119, 0.9993603199331417], [1.850392661467316, 3.496231469941006, 0.9989672302262248], [0.0184143121669159, 0.0144050152196779, 8.270785402561726]], "pbc": [true, true, true], "a": 4.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018322145504723, -0.0032602426029653886, 1.014469501584649], [1.8821773144046778, 3.5504390992937136, 1.0126838188501557], [0.0035421729362042037, 0.002245112208524929, 8.455775516680642]], "pbc": [true, true, true], ... | 1.440549 | 1.746704 | [
-0.0784437095318959,
0.03928760248746142,
-0.023016701064003255,
0.014201413935579022,
0.05505881101865704,
0.020681600170807113,
0.030241907836345595,
-0.07931992151159187,
0.08411336880912017,
-0.08846453354375301,
0.06567100094263072,
-0.04653732242506006,
0.08600140702596096,
0.0087737... | [
-0.07701712584165128,
0.03958638222423126,
-0.02318965323624057,
0.005347492543533278,
0.05671117592162942,
0.02266915788042605,
0.029037161284907666,
-0.08430868768666676,
0.08420362369986686,
-0.09112223814144502,
0.06614317638119886,
-0.04950728474658379,
0.08722253133171295,
0.01199338... | 1 | 1 | 0.304504 | 0.365079 | 0.309954 | 0.387003 | mattergen | mattergen_base |
mtgn_3303589_Rb1Mg2Hg1Bi2 | Rb1 Mg2 Hg1 Bi2 | Rb1 Mg2 Hg1 Bi2 | P-1 | 2 | -0.000227 | 2025-12-09 20:02:19 | 1,064 | 6.083912 | 5.462863 | 4.330687 | 0.621049 | 1.132176 | 1.753224 | 1.753224 | -13.459502 | 2.296319 | 2.533845 | 0.579354 | -13.903233 | 0.028813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.177441215210434, 0.0267904422108183, 0.0844675056447056], [-2.4838738069876105, 4.091302610283136, 0.1209824719434494], [0.0144545348196866, 0.1905490397058482, 8.903032914514673]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.051161299976348, -0.045570572530096005, 0.035810238764188644], [-2.4846881940223886, 4.380208563412479, 0.017393285064030185], [-0.07421733889814638, -0.08541019315140222, 9.071861759397743]], "pbc": [true, true, true... | 1.803173 | 2.533845 | [
0.0816792618869066,
-0.05978617734640557,
0.07107832140626305,
-0.08440652271352385,
0.10745466188436963,
-0.0921453498878944,
-0.07967603648735272,
-0.12022845470274272,
0.10776132882740304,
-0.06690129313042419,
-0.004601772746295929,
-0.17697013507155301,
0.001514896502338071,
-0.019821... | [
0.08111242248437268,
-0.058633274710825946,
0.07336282212807411,
-0.08898782190135447,
0.10981242449593982,
-0.09137003542237561,
-0.07959150559915919,
-0.12075149247986176,
0.10648485119849975,
-0.06596157044825739,
-0.005584156731464236,
-0.17939771856204265,
3.824122565762589e-7,
-0.016... | 6 | 6 | 0.795586 | 0.936409 | 0.691098 | 0.834875 | mattergen | mattergen_base |
mtgn_574780_Bi2S1O2 | Bi2 S1 O2 | Bi2 S1 O2 | P-3m1 | 164 | -0.001152 | 2025-12-09 20:00:48 | 1,064 | 3.529442 | 3.52896 | 3.560621 | 0.000482 | 0.031661 | 0.031179 | 0.031661 | -26.606878 | 0.035487 | 0.035464 | 0.034938 | -26.667599 | 0.004705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.97108078724987, -0.005057129650417, 0.0025728209403328], [-1.9815571357338673, 3.4414476438174844, -0.0032208936253918], [-0.0051469657140859, 0.0031790825782815, 6.802723457046715]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0212531326536345, -0.00481811689527513, 0.00263245985533644], [-2.0063316190707456, 3.483975572617624, -0.0034300669972109083], [-0.005097916156779235, 0.002850053336487634, 6.779272181050127]], "pbc": [true, true, tr... | 0.035296 | 0.035487 | [
0.06616837795793165,
0.051753526815795335,
-0.0014811394983799547,
-0.03316824630721613,
0.13887148915453024,
-0.04249858237954482,
-0.3030281346788821,
-0.02087651231578564,
0.016061954996502037,
-0.10204754986676487,
-0.008924440976660147,
-0.277384628883474,
0.04725862618465167,
0.04619... | [
0.06499188753604164,
0.05503084431101689,
0.0008122407442544569,
-0.033630092746081565,
0.1433393203203264,
-0.04205266559069131,
-0.3062792102441481,
-0.028449753047000398,
0.01036527574345288,
-0.10404828131016389,
-0.008784626566331886,
-0.2795762311680506,
0.048504097635549755,
0.04848... | 6 | 6 | 0.349808 | 0.006052 | 0.338791 | 0.004113 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_723623_Sr1Ga1Sb1O1 | Sr1 Ga1 Sb1 O1 | Sr1 Ga1 Sb1 O1 | P3m1 | 156 | -0.002198 | 2025-12-09 20:09:39 | 1,064 | 4.836548 | 4.839555 | 2.646878 | 0.003007 | 2.192677 | 2.18967 | 2.192677 | -19.419698 | 0.444408 | 0.448988 | 0.012713 | -19.603062 | 0.004043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.217496597452406, -0.0035742070952608, -0.0034538360148562], [-2.105797012586057, 3.653925463045436, -0.0006098908327604], [0.0072559433101037, 0.0033873034089384, 6.202517144298807]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.243441908313196, -0.0023197769296484758, -0.004059499199275894], [-2.1176461574348178, 3.6754792012617328, -0.0003330856614898102], [0.0063520076589718595, 0.003328182886481853, 6.140132783056044]], "pbc": [true, true... | 0.302036 | 0.448988 | [
-0.030399899889234507,
-0.0015082331188344955,
0.03063913347525777,
-0.10733998903777271,
0.0741076119920428,
-0.009617031190581105,
-0.05409089849296443,
-0.016851989012651947,
0.008940679458635636,
-0.027734571623344147,
0.03181177313696784,
-0.16173485973471888,
0.06155831486913083,
-0.... | [
-0.029477934543256958,
-0.00004541347550243713,
0.028009109568294437,
-0.10621505856950038,
0.07021657008318113,
-0.009035925128875393,
-0.05429610677027459,
-0.016584445460141116,
0.011061961587023189,
-0.02845153272277426,
0.029231833841003377,
-0.1636432061763035,
0.06171069153674616,
-... | 6 | 6 | 1.121028 | 1.064798 | 1.114248 | 1.070079 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_770881_Na1Sn2Te2 | Na1 Sn2 Te2 | Na3 Sn6 Te6 | R-3m | 166 | 0.006456 | 2025-12-09 20:00:57 | 1,064 | 4.079078 | 4.04144 | 4.127639 | 0.037638 | 0.086199 | 0.048561 | 0.086199 | -16.915301 | 0.625999 | 0.593242 | 0.636163 | -17.660242 | 0.017926 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474474965975424, 0.0008318736325117, 1.053721597354805], [2.116373192587536, 3.945170326820162, 1.0510931385832418], [0.2111182187059681, 0.1321749861643186, 9.120361584041433]], "pbc": [true, true, true], "a": 4.5968... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.335442410405857, -0.0006844420444057231, 1.021151649991041], [2.049276781219252, 3.8212027751663324, 1.018659766941355], [0.0495910933456907, 0.035696149674498294, 9.505184556728182]], "pbc": [true, true, true], "a": ... | 0.618468 | 0.636163 | [
-0.04667740758061828,
0.07114270152965199,
0.020476318747901186,
-0.06136439975447221,
0.11351637575885579,
0.028089943776024435,
0.060841159675416055,
-0.07981327333842764,
0.07589453918006939,
-0.0668839587224356,
0.04845724277611268,
-0.15036702870158086,
0.05338763226352463,
0.08691296... | [
-0.04723580749145005,
0.06766649863740681,
0.018830485845367572,
-0.0589365943855157,
0.11714645423155971,
0.03074152449362939,
0.06636633022315319,
-0.07800306190692172,
0.07439563538230634,
-0.06639486822367745,
0.049319690777066064,
-0.14964422445866168,
0.05585810899539757,
0.082967028... | 1 | 1 | 0.700034 | 2.900746 | 0.659161 | 2.76608 | mattergen | mattergen_base |
mtgn_3604642_Ba2Ir1N2 | Ba2 Ir1 N2 | Ba4 Ir2 N4 | I4/mmm | 139 | 0.007147 | 2025-12-09 20:05:02 | 1,064 | 2.890891 | 2.939024 | 3.569925 | 0.048133 | 0.630901 | 0.679034 | 0.679034 | -31.628125 | 0.495228 | 0.533068 | 0.948717 | -31.6241 | 0.011748 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9979223475375414, 0.0002975534718481, -1.239204819708439], [-0.3836044215795368, 3.9781824003958492, -1.2423594749134783], [0.0035679631936126, 0.0098919568890843, 7.079164760482254]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.073537794132483, -0.0006229404641700303, -1.2627023015926204], [-0.3918004078100912, 4.053629405162669, -1.2659782312799606], [-0.006750960485211277, -0.0014935119437099128, 7.1799033961159475]], "pbc": [true, true, t... | 0.659004 | 0.948717 | [
-0.00944782973063767,
-0.04747778081274271,
0.20709358909264583,
-0.0822998286434687,
0.030011122142086115,
-0.1417172548570542,
0.11081308414849331,
-0.06146785243378415,
-0.053087641351960334,
0.014072594297376279,
-0.07335964557855108,
-0.07978212183768445,
-0.00370010835714332,
0.00323... | [
-0.006300912794400581,
-0.04487157523809766,
0.2113664501973278,
-0.0868285491166727,
0.031481062219604915,
-0.14701161584782968,
0.10573915606872597,
-0.0656253823194652,
-0.057687422206025574,
0.010133604827592992,
-0.0735860174548654,
-0.07865037573104956,
0.0040770122662467986,
0.00839... | 6 | 6 | 0.597146 | 1.020965 | 0.598931 | 0.939387 | mattergen | mattergen_base |
mtgn_990791_Na2H1S1I1 | Na2 H1 S1 I1 | Na2 H1 S1 I1 | Pmm2 | 25 | 0.002232 | 2025-12-09 20:26:18 | 1,064 | 1.892145 | 1.883034 | 1.880749 | 0.009111 | 0.002285 | 0.011396 | 0.011396 | -16.290153 | 0.003488 | 0.003903 | 0.003881 | -16.281462 | 0.040723 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275147456981639, 0.006708238128799, -0.0096307877421811], [-0.0076637521132287, 5.315639294088599, -0.0016574817313743], [-0.0051760499054318, 0.0020780613829257, 5.504090507555426]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559805801058724, 0.009895736857826938, -0.0032870089428745156], [-0.004295762758394634, 5.314124174778588, -0.001528691016215607], [0.003029758021468484, 0.0022487128161204034, 5.567358821849377]], "pbc": [true, true,... | 0.003758 | 0.003903 | [
-0.021060608555137965,
0.024353084106861603,
0.061017973048395915,
-0.01649239310428314,
0.02467167498310481,
-0.023150528238308345,
-0.07983705855489412,
-0.05782757927846569,
-0.0030496428968583983,
0.004481718100150217,
0.015058637451802673,
-0.14643802644142825,
0.11384041674409126,
-0... | [
-0.025911150170759588,
0.024715047380279288,
0.059865518296292844,
-0.018685299092724917,
0.027223676656232536,
-0.02181286080977552,
-0.0846746820157149,
-0.06115336221427061,
-0.0015324916701649149,
0.0032846160017246328,
0.014801262200988116,
-0.1494011346541493,
0.11958735534149141,
-0... | 6 | 6 | 0.070816 | 0.001905 | 0.070098 | -0.012854 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_779262_Na2Hg1O2 | Na2 Hg1 O2 | Na4 Hg2 O4 | I4/mmm | 139 | -0.007145 | 2025-12-09 20:25:45 | 1,064 | 1.675027 | 1.745056 | 2.092213 | 0.070029 | 0.347157 | 0.417186 | 0.417186 | -18.305898 | 0.003851 | 0.00447 | 0.007456 | -18.386429 | 0.015718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1261232149935445, 0.5306306931534216, 0.0762315835277802], [-0.4693776666247813, 3.878849804325298, -1.5676993152395946], [1.9186171276267023, 0.4829345483095355, 6.263354916796966]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.246100189096006, 0.5482383839785314, 0.08449208443329], [-0.4940581444582677, 4.080881236595865, -1.650821732001779], [2.0076290130265892, 0.3504293107015955, 6.2089865610634725]], "pbc": [true, true, true], "a": 4.28... | 0.005259 | 0.007456 | [
-0.033695125688152625,
-0.05439888147637795,
0.07734797367601921,
-0.061550766446054964,
-0.030695486633949463,
-0.05154694411398462,
0.009134852297667934,
0.03356474042505091,
-0.03384043785333617,
0.0032573931135576827,
-0.0876240774311787,
-0.1235855831937234,
0.012595781306272036,
-0.0... | [
-0.03806932946326061,
-0.04970985728488454,
0.07873763535014988,
-0.0630165037436552,
-0.024876780074711176,
-0.049471939480584856,
0.008196899189434509,
0.027709899771325097,
-0.033351207872978496,
0.007023928725248496,
-0.08580257133512652,
-0.11425114985484734,
0.011809690262920003,
-0.... | 6 | 6 | 0.259359 | 0.937386 | 0.235223 | 0.933228 | mattergen | mattergen_base |
mtgn_3583704_Tl2Cl2 | Tl2 Cl2 | Tl2 Cl2 | Pmmn | 59 | 0.000278 | 2025-12-09 20:31:39 | 1,064 | 2.013713 | 2.013266 | 2.010333 | 0.000447 | 0.002933 | 0.00338 | 0.00338 | -12.201717 | 0.006406 | 0.006407 | 0.006317 | -12.475657 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.773005642424211, 0.0005078110950206, -0.0033926695130138], [-3.7517816346e-05, 4.769017966680344, -0.0125019773732196], [0.0041612773963898, 0.0161413547160598, 6.746288240982546]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.625857544788783, 8.315503478939876e-05, -0.005579695464185925], [-0.0004451886120589783, 4.612234383472148, -0.0213085704879762], [0.0007679723047906142, 0.0024943758287579603, 6.519262934259074]], "pbc": [true, true,... | 0.006377 | 0.006407 | [
-0.07496373523705069,
0.11056120446347806,
-0.002852639914802082,
-0.10472029296080523,
0.0031975336788322636,
-0.15067259093676957,
-0.08061314966784887,
-0.06082624159227974,
0.07346564452825033,
-0.06241358385096542,
-0.046337158370891814,
-0.13723947607993367,
0.004043857257762285,
-0.... | [
-0.07305626712826223,
0.10222770396204686,
-0.002799927449119447,
-0.10145574698398184,
-0.003165623328475066,
-0.15828405215570152,
-0.0734866287592455,
-0.04960156479760751,
0.08016360918888626,
-0.05866372408667898,
-0.046888149068641964,
-0.13045947368777652,
-0.000277829483845575,
-0.... | 6 | 6 | 0.055608 | 0.005622 | 0.065533 | -0.009565 | mattergen | mattergen_base |
mtgn_3266328_Ba1Na1Tl1Sb2 | Ba1 Na1 Tl1 Sb2 | Ba2 Na2 Tl2 Sb4 | I-4m2 | 119 | -0.000064 | 2025-12-09 20:23:18 | 1,064 | 4.259205 | 4.290585 | 5.355364 | 0.03138 | 1.064779 | 1.096159 | 1.096159 | -16.42256 | 1.412987 | 1.503536 | 3.613741 | -16.503448 | 0.016792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596685153123787, 0.0009458592980012, -1.509850775389401], [-0.4910825903774414, 4.5701260592883965, -1.5117874057820007], [0.0034351935315421, 0.0067633940342027, 7.910767486663163]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6254207933474625, 0.0028546809181587067, -1.5034582422300133], [-0.49223528962530655, 4.599334350480652, -1.5053072555202973], [0.05942640214883642, 0.0693532638949705, 8.047959746540906]], "pbc": [true, true, true], ... | 2.176755 | 3.613741 | [
-0.08022566047517635,
-0.03926876264398242,
0.07342640601840811,
0.0317055240908045,
0.13212907103505558,
-0.09539890274022855,
0.052016373658126204,
-0.059364668942753974,
0.0011065625613235985,
-0.09394909037203139,
0.025602214277184426,
-0.15112361051969542,
0.03843456055965265,
-0.0133... | [
-0.07722681660098965,
-0.03885707844561019,
0.0716227180500364,
0.023070287193603888,
0.13218807288900922,
-0.09372122424191803,
0.05109634054706862,
-0.06230164010415953,
-0.0003520014996190035,
-0.0940719788224118,
0.027974643547481016,
-0.15624200159132487,
0.04246083436305413,
-0.00625... | 1 | 1 | 0.334612 | 0.916036 | 0.255345 | 0.84778 | mattergen | mattergen_base |
mtgn_3687448_Bi2Rh1Au1 | Bi2 Rh1 Au1 | Bi2 Rh1 Au1 | P-3m1 | 164 | -0.00321 | 2025-12-09 20:20:44 | 1,064 | 5.904506 | 5.890377 | 4.828153 | 0.01413 | 1.062223 | 1.076353 | 1.076353 | -18.688137 | 3.242591 | 3.21808 | 3.86741 | -18.95406 | 0.00234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.375243731154617, 0.0068342870305052, -0.003858749011745], [-2.194119890216625, 3.7842222816943747, -0.0011289221821437], [0.0042324736028468, 0.0059511970131698, 5.609457142430868]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.476181067063865, 0.006479207276341418, -0.0037599276023021853], [-2.2451801027006906, 3.870652247595694, -0.0006119331112764112], [0.004414420995652002, 0.006912249479329011, 5.5601335285436155]], "pbc": [true, true, ... | 3.442694 | 3.86741 | [
0.14930412878547983,
0.02821050213476161,
0.08562368204915174,
-0.05588847091186552,
0.19348149524162855,
-0.07416013861423472,
-0.0723058008102554,
-0.15627255372459287,
0.24448586424770025,
-0.06536431072985777,
0.03290823182836802,
-0.1969363649878532,
0.09349926686415957,
0.06485038777... | [
0.153442858741352,
0.030438564195964718,
0.08729255258801233,
-0.06843742630842724,
0.19705922703215945,
-0.06981793611629356,
-0.0684254800321466,
-0.16143505613845877,
0.24588048246715977,
-0.06438243706142227,
0.028625671575445107,
-0.21351087168336497,
0.10039974445056857,
0.0674076394... | 6 | 6 | 0.751038 | 0.52504 | 0.707158 | 0.494785 | mattergen | mattergen_base |
mtgn_1033477_Be1Ge1Te2 | Be1 Ge1 Te2 | Be1 Ge1 Te2 | P3m1 | 156 | null | 2025-12-09 20:23:24 | 1,064 | 3.882425 | 3.879133 | 4.570113 | 0.003292 | 0.69098 | 0.687688 | 0.69098 | -15.191475 | 0.475 | 0.473998 | 1.474766 | -15.200171 | 0.039161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.043974893327572, -0.0008201664853399, -0.0017106824692581], [-2.0206709091029698, 3.5029036217313556, 0.0033720689275426], [-0.0054038468239162, -0.0017983670898214, 7.683751077192616]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.09250570625419, -0.0012126933954762927, 0.0015233557910611236], [-2.045249087130449, 3.5449380637940004, 0.0005636458204667681], [0.0010250809722127294, -0.004719179492298887, 7.8730640000968295]], "pbc": [true, true,... | 0.807921 | 1.474766 | [
0.0053967702027508495,
0.011260735943487709,
-0.08128180012812294,
-0.018903592327862057,
0.07906684562677424,
0.14043540398541748,
0.05275105824172011,
-0.11671004747072339,
0.17006511780642028,
-0.05547418489610002,
0.1401025206778276,
-0.08675971593226971,
0.0641287507773887,
0.04710516... | [
0.0019084908652584349,
0.01087002008917929,
-0.08363538101956658,
-0.01805178860448812,
0.07466379547977779,
0.14123622301687894,
0.05276117035651484,
-0.11618031087644834,
0.16923940984634223,
-0.05298755387968537,
0.1423372688590758,
-0.08670179910743224,
0.060271940211538574,
0.04820157... | 1 | 1 | 0.308949 | 0.478641 | 0.330859 | 0.495315 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3323343_Cs2Cd1Au1 | Cs2 Cd1 Au1 | Cs6 Cd3 Au3 | R3m | 160 | -0.003478 | 2025-12-09 20:21:07 | 1,064 | 2.614818 | 2.688969 | 1.913532 | 0.074151 | 0.775437 | 0.701286 | 0.775437 | -6.534359 | 1.24915 | 1.201148 | 0.917936 | -6.777066 | 0.005569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.902685342059916, -0.0059018749448499, 1.278056441911776], [2.281794120630055, 4.33933273821224, 1.2763488280657262], [-0.0044563920383494, -0.0024843430428311, 9.995194257184478]], "pbc": [true, true, true], "a": 5.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805505136891324, -0.0025178152627213417, 1.245620580256522], [2.238985511898315, 4.253644476853762, 1.2457623601119527], [-0.2054507385147063, -0.119415908778823, 10.514393949676268]], "pbc": [true, true, true], "a": ... | 1.122745 | 1.24915 | [
0.08022762329284913,
-0.12191929732722107,
0.04719622875543758,
-0.06875538348716151,
0.07477225518251719,
-0.12123578413505469,
-0.06344155813815608,
-0.08376610597231866,
-0.07566344274650993,
-0.01673404373390463,
0.00527442322390792,
-0.10858176182624722,
0.0038940648124796418,
-0.1504... | [
0.07904378894691971,
-0.12274545061610458,
0.046532611198737125,
-0.06756399969597573,
0.07485275138625952,
-0.12131894259413044,
-0.06356011391977837,
-0.08193522431761693,
-0.07659548863480162,
-0.016567755424119895,
0.005112650908469716,
-0.10862217267231,
0.0037872462910139362,
-0.1498... | 6 | 6 | 0.289249 | 1.667907 | 0.292282 | 1.677451 | mattergen | mattergen_base |
mtgn_3070343_Cs2P1H1 | Cs2 P1 H1 | Cs2 P1 H1 | P3m1 | 156 | -0.000274 | 2025-12-09 20:19:56 | 1,064 | 2.465336 | 2.462228 | 2.201748 | 0.003108 | 0.26048 | 0.263588 | 0.263588 | -11.590261 | 0.538223 | 0.539877 | 0.050937 | -11.616442 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6771247857805385, 0.015079472793853, -0.0039874458491808], [-2.8564683942617477, 4.9066926227667915, -0.0140808073237723], [0.0241432383818045, 0.0324296210606355, 6.852771549095046]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.984870481978391, 0.016025144842766428, -0.006486482613073364], [-2.5057592319331974, 4.31106602286494, -0.012558624164293646], [0.018627157046697027, 0.0332577811212521, 8.34450521688012]], "pbc": [true, true, true], ... | 0.376345 | 0.539877 | [
-0.0396107879520871,
-0.11244387299231112,
0.004875122851501197,
-0.039357917265430566,
0.011376899135871706,
-0.026983716466491888,
-0.07622117760656848,
-0.0015492473288637662,
-0.07846468007481791,
-0.008795515740280074,
0.02452017043241475,
-0.12157013128530167,
0.009788512882704853,
-... | [
-0.033947392021426624,
-0.10441288592029754,
0.0025258674210356952,
-0.04449858264761994,
0.009035526554997973,
-0.033690799501858174,
-0.07505862961043039,
-0.0063023986190139936,
-0.07742249482829736,
-0.013052435820912443,
0.026147938442235674,
-0.12506861459224938,
0.005020334649321893,
... | 6 | 6 | 0.326297 | 0.239317 | 0.327297 | 0.256839 | mattergen | mattergen_base |
mtgn_3353729_Mn1V2N2 | Mn1 V2 N2 | Mn2 V4 N4 | I4/mmm | 139 | null | 2025-12-09 20:12:56 | 1,064 | 4.469275 | 4.48104 | 4.78035 | 0.011765 | 0.29931 | 0.311075 | 0.311075 | -47.617387 | 4.29422 | 4.291716 | 3.529993 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.732122362520368, 0.0005396490506913, -0.6675592596502241], [-0.1640493086691441, 2.7268380661839746, -0.6689730027325336], [0.0289098496966539, 0.0337571157614111, 6.0445022547145815]], "pbc": [true, true, true], "a":... | null | 4.038643 | 4.29422 | null | [
-0.08164172456648386,
0.1864836838736867,
0.1094024272229535,
0.0018766331254911118,
0.3229955159839333,
-0.050631556291476844,
-0.00859813868274233,
-0.057285051330212465,
0.1909527592928507,
-0.036003209816387036,
0.19735933113471263,
0.10135103903747,
0.1207724241238604,
0.0904503254353... | null | 6 | null | null | 1.429887 | 1.841287 | mattergen | mattergen_base |
mtgn_653083_Ba1Sr1Os1N2 | Ba1 Sr1 Os1 N2 | Ba2 Sr2 Os2 N4 | I4mm | 107 | 0.014908 | 2025-12-09 20:23:50 | 1,064 | 3.760357 | 3.746676 | 3.504989 | 0.013681 | 0.241687 | 0.255368 | 0.255368 | -33.536708 | 0.841955 | 0.84663 | 0.545023 | -33.526428 | 0.010615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.902520298154067, 0.0002994334515713, -1.1952027027854275], [-0.3669074772249868, 3.884827341420309, -1.1968325658156633], [0.010906741526249, 0.0145529129665819, 7.003341331035839]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9165973889673444, 0.0005289991064479113, -1.1987556587449721], [-0.3680695560559868, 3.8985520884855407, -1.200605836632587], [0.020532270331968666, 0.024769430013584406, 7.0554487124565455]], "pbc": [true, true, true... | 0.744536 | 0.84663 | [
-0.027685703323991017,
-0.007571102779894307,
0.10733662888049736,
-0.09387714782684102,
0.08946046607497156,
-0.1217712639386657,
0.03158712942904838,
-0.04390174472657398,
-0.023962602329395476,
0.0013868222183375926,
-0.007895317311526534,
-0.036471738646579356,
0.062101251124439275,
0.... | [
-0.027130337698318362,
-0.009415844801789775,
0.10524556000898169,
-0.09448628361173572,
0.08972387686647512,
-0.12484573586478613,
0.028180094099994245,
-0.04591340457044825,
-0.024784558630187362,
0.0018008224757849341,
-0.007662950807372282,
-0.035835073121047,
0.064391403900003,
0.0278... | 6 | 6 | 0.573252 | 1.84666 | 0.578788 | 1.850029 | mattergen | mattergen_base |
mtgn_3684383_Mn1Zn1Fe1Co1N1 | Mn1 Zn1 Fe1 Co1 N1 | Mn1 Zn1 Fe1 Co1 N1 | Pmmm | 47 | null | 2025-12-09 20:17:33 | 1,064 | 4.989281 | 5.075817 | 5.669332 | 0.086536 | 0.593516 | 0.680052 | 0.680052 | -34.021596 | 4.705999 | 3.202549 | 2.696596 | -35.095699 | 0.000285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7116673266728184, -0.0005570104425522, -0.0002999492292878], [0.0006932055636215, 3.7200622263811547, -0.0002924438941215], [0.0003007826037091, 0.0002936472244207, 3.6898501276709847]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.81879835240571, -0.0005600470921559678, -0.00036375870206878223], [0.0007175507342927809, 3.774102029510837, -0.00030728799327039844], [0.00025476259255495135, 0.0002919818626164212, 3.7995584955011146]], "pbc": [true... | 3.535048 | 4.705999 | [
-0.02340114411951873,
0.10018033756593618,
0.030829754448321155,
-0.010258042681219737,
0.24261415421711993,
0.01848299870614865,
0.06271922893728292,
-0.16634324556194766,
0.20124043666655367,
0.08558082457858848,
0.0809088528007059,
0.015511988022667109,
0.06231974949500052,
0.1444969047... | [
-0.03952873848174234,
0.10573574477999532,
0.04666019614684279,
-0.02679370780233888,
0.2774421576859898,
0.0049936626450827635,
0.08523670306924691,
-0.1937614266077225,
0.2125398192811177,
0.09325845096381549,
0.08469179361834962,
0.03249747297176205,
0.06448099143750433,
0.1511047233652... | 6 | 6 | 1.153321 | 0.608931 | 1.296059 | 0.517959 | mattergen | mattergen_base |
mtgn_2924005_Y1Mo1H4 | Y1 Mo1 H4 | Y1 Mo1 H4 | P4/mmm | 123 | 0.017776 | 2025-12-09 20:14:51 | 1,064 | 3.364823 | 3.365007 | 4.055921 | 0.000184 | 0.690914 | 0.691098 | 0.691098 | -32.596069 | 1.58998 | 1.590086 | 1.377061 | -32.592266 | 0.002238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3780617833992417, 0.0003012559383812, 0.0036506078338456], [-0.0002288846096094, 3.378091955841487, -0.0001106895396232], [-0.0041411932207206, 0.0018801575965603, 4.629169533868001]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.39279401582257, 0.00030373370403736306, 0.0034621898505939478], [-0.0002282133628203981, 3.393301812956699, -0.0006223343332742154], [-0.004579156245517249, 0.001194063974955489, 4.778579537581749]], "pbc": [true, tru... | 1.519042 | 1.590086 | [
-0.15987254404937581,
-0.12250575006569536,
0.16862893967718162,
0.05333243558202574,
0.3036134522869422,
-0.01738266925518907,
0.04916553608663948,
-0.16337072637548392,
0.020921563481624026,
0.09821079169822444,
-0.030696772164793443,
-0.029335151714580038,
0.09248457019068736,
0.0407005... | [
-0.1633205138973235,
-0.13094801148969062,
0.1795107046583154,
0.052429974404002766,
0.33098696963965185,
-0.009510170043686947,
0.05499734755048141,
-0.16986629207187184,
0.020568963805253596,
0.10367221326842797,
-0.03304114657879115,
-0.03280840644074287,
0.10380866467571281,
0.03896827... | 6 | 6 | 0.150091 | 1.084351 | 0.192874 | 1.318706 | mattergen | mattergen_base |
mtgn_769383_Ba2I1O1F1 | Ba2 I1 O1 F1 | Ba4 I2 O2 F2 | I-4m2 | 119 | 0.004818 | 2025-12-09 20:14:55 | 1,064 | 2.006818 | 2.005721 | 1.959978 | 0.001097 | 0.045743 | 0.04684 | 0.04684 | -25.880084 | 0.004186 | 0.004188 | 0.003597 | -26.042295 | 0.006612 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295268223674869, 0.0020773432444022, -1.2447422631045244], [-0.3628212042091908, 4.2801702118199385, -1.245837420230897], [-0.0333554547484986, -0.0385991547450951, 7.922013680032037]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.360138312844391, 0.002273858157790679, -1.263254672127525], [-0.3683593978085632, 4.345181422961569, -1.2651357497106057], [-0.07210310096389778, -0.08229473084797174, 7.907794020451975]], "pbc": [true, true, true], "... | 0.00399 | 0.004188 | [
-0.03812863070182204,
-0.06874103085943001,
0.0928560582913093,
-0.1375830742287669,
0.0460269319370754,
-0.042019694346773315,
-0.03172104627660431,
-0.07087309806723945,
-0.06477671613823467,
-0.03047037411705128,
-0.014410080473615366,
-0.13014130039170738,
0.11029607849765291,
-0.04641... | [
-0.03795270718031776,
-0.06437548888486429,
0.09068356245216894,
-0.1382090773879712,
0.047770573894257706,
-0.04022526263774352,
-0.033315028692934984,
-0.07189938827018034,
-0.06377373705281954,
-0.03009316700183583,
-0.015032662829309892,
-0.1327691451173198,
0.11210501246880669,
-0.044... | 6 | 6 | 0.085118 | 0.020717 | 0.086458 | 0.018656 | mattergen | mattergen_base |
mtgn_632466_Y2Mn2Cl2 | Y2 Mn2 Cl2 | Y6 Mn6 Cl6 | R-3m | 166 | 0.000111 | 2025-12-09 20:28:19 | 1,064 | 3.101554 | 3.011405 | 3.496544 | 0.09015 | 0.485139 | 0.39499 | 0.485139 | -41.088067 | 2.004704 | 2.066727 | 0.467676 | -41.317909 | 0.049633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.725474585853084, 0.0067827128218552, -0.001547535449872], [-1.864629593993364, 3.1693367626715703, -0.5988167437336126], [0.0086926536327877, -0.116507671969698, 10.941675424787288]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7764074726462273, 0.004490490215751972, -0.0009202887907813154], [-1.8922560614942463, 3.2119776458721003, -0.6059730408731319], [0.010462582739383311, -0.013921826779982343, 11.61624729128661]], "pbc": [true, true, t... | 1.513036 | 2.066727 | [
-0.18393868884187992,
0.03401808064019567,
0.08212051112779796,
-0.024177470004696364,
0.06280061904162453,
-0.008067925455409115,
0.07482331519807235,
-0.07376569522094374,
0.13123630114076004,
0.026774927870976434,
0.057975129117410186,
-0.059798726769252,
0.13340342914276457,
-0.0638995... | [
-0.18714478405823046,
0.041566906442732844,
0.08239800037410508,
-0.02755606184321752,
0.06328186147500142,
-0.00409503409733709,
0.0672998813591953,
-0.0920540015734514,
0.13263629636390825,
0.022407824660049327,
0.06357295719951063,
-0.06256084899221802,
0.13726293106927723,
-0.057845385... | 6 | 6 | 0.43094 | 1.857533 | 0.37395 | 1.876503 | mattergen | mattergen_base |
mtgn_3179531_Ba1Na1Sb2Pb1 | Ba1 Na1 Sb2 Pb1 | Ba2 Na2 Sb4 Pb2 | I-4m2 | 119 | 0.000158 | 2025-12-09 20:21:53 | 1,064 | 4.277895 | 4.326947 | 6.192239 | 0.049052 | 1.865291 | 1.914344 | 1.914344 | -17.740353 | 2.102494 | 2.19797 | 3.99123 | -17.823488 | 0.004665 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.545000434658536, -0.0060687740438833, -1.4493141309626552], [-0.468193219003633, 4.51718987176049, -1.4535846724902033], [0.077124681429838, 0.0925555453689826, 8.064110764902509]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.606436868082274, -0.001999863339790208, -1.4723125734888012], [-0.46984492216487156, 4.577314891022467, -1.4749175880796532], [0.06071649047665425, 0.07747361588437991, 8.137132598815317]], "pbc": [true, true, true], ... | 2.763898 | 3.99123 | [
-0.07546570048941637,
-0.034621847327251966,
0.06342001088505664,
0.02250917638724253,
0.1319142789915617,
-0.0542480731392469,
0.018158359984274924,
-0.08325553704662364,
0.01571039762592178,
-0.11397738167742748,
0.03375941263058253,
-0.15528230527627315,
0.052989159351478354,
-0.0098542... | [
-0.07311460536329006,
-0.03375709962741006,
0.06367010691123072,
0.019023583218307154,
0.13283087964802492,
-0.05135199419053982,
0.015269410009098395,
-0.0835366100388624,
0.016008451512544646,
-0.114191547183074,
0.03364029793319715,
-0.16053433830842037,
0.05836973305311788,
-0.00577304... | 1 | 1 | 0.486244 | 0.970558 | 0.446741 | 0.97186 | mattergen | mattergen_base |
mtgn_788609_Ba1Ni1P2Ir1 | Ba1 Ni1 P2 Ir1 | Ba2 Ni2 P4 Ir2 | I-4m2 | 119 | -0.000154 | 2025-12-09 20:33:29 | 1,064 | 2.876319 | 2.891483 | 2.906589 | 0.015164 | 0.015106 | 0.03027 | 0.03027 | -30.88896 | 3.169624 | 3.177055 | 2.559719 | -31.518597 | 0.004725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.760333609588394, -0.0011011611874948, -1.1225197896610988], [-0.3410387418539931, 3.7445670600256364, -1.123351695196447], [-0.0051118109091547, -0.0045096609741243, 6.766332182837517]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7649103242379907, 0.00018194007532303327, -1.13067530153972], [-0.33999979234291505, 3.749041108031561, -1.1309259677912067], [0.016835154252274068, 0.020595834569522718, 6.888980744747941]], "pbc": [true, true, true]... | 2.968799 | 3.177055 | [
-0.011381816108843302,
0.04020417952446037,
0.10175005911912918,
0.027977981294106814,
0.02868483366557873,
0.034534817978382336,
0.09795195925306066,
-0.029394619441433806,
0.12556097453718218,
0.02093487791891115,
-0.030002359759608088,
-0.16914714265344558,
0.1060148548015923,
0.0581361... | [
-0.01028586793690866,
0.04019026853757405,
0.10181768556798569,
0.02659093109227998,
0.030506501982221136,
0.03725339251832147,
0.09660713488472901,
-0.029972338666393004,
0.12398226570889714,
0.020404939563338914,
-0.029503765599233123,
-0.17142467877221057,
0.11019541520800917,
0.0607891... | 6 | 6 | 0.51521 | 0.398704 | 0.494243 | 0.383695 | mattergen | mattergen_base |
mtgn_2893221_Bi2Pt1Au1 | Bi2 Pt1 Au1 | Bi2 Pt1 Au1 | P-3m1 | 164 | -0.004836 | 2025-12-10 06:57:28 | 1,064 | 3.338201 | 3.35477 | 3.16211 | 0.016568 | 0.19266 | 0.176092 | 0.19266 | -17.814951 | 6.902325 | 6.910295 | 6.651161 | -17.848417 | 0.002913 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480437889132337, 0.0004565784425623, 0.0102574422503769], [-2.240980692261816, 3.8813680674596034, 0.0067008100070326], [-0.0086836544933115, -0.0138920814600477, 5.567984818931514]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.571626112941595, 0.0004616852357661174, 0.012758442814162432], [-2.2865961491184845, 3.9651397620373072, 0.009242277849509824], [-0.005737132135427255, -0.008721866330623234, 5.559954751155097]], "pbc": [true, true, t... | 6.82126 | 6.910295 | [
0.17353488823998187,
0.05321091080753311,
0.059734312838149346,
-0.04132083078548361,
0.16281837809965202,
-0.09491857266993338,
-0.1402086969021109,
-0.18851009921620465,
0.23085057419424015,
-0.08194840639416534,
0.02711991665209174,
-0.1904760127453921,
0.11033967201203014,
0.0623892310... | [
0.17780079062280488,
0.057639618573616325,
0.059659025694421136,
-0.054768235035447935,
0.16591444835182426,
-0.08836712212208568,
-0.14138984148675476,
-0.19654294041686104,
0.23316442346507288,
-0.08341277084928705,
0.023710740945945823,
-0.2075143334502692,
0.11810528583719843,
0.064190... | 6 | 6 | 1.576447 | 1.866628 | 1.534409 | 1.787792 | mattergen | mattergen_base |
mtgn_1395349_Rb1Tl1I2 | Rb1 Tl1 I2 | Rb3 Tl3 I6 | R-3m | 166 | 0.000167 | 2025-12-10 05:45:49 | 1,064 | 2.070471 | 2.071968 | 2.041481 | 0.001497 | 0.030487 | 0.02899 | 0.030487 | -10.594341 | 0.007027 | 0.007071 | 0.006539 | -10.720921 | 0.004919 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985815996213935, -0.0047668987647809, 1.5070331857962311], [2.264144573349055, 4.441579844190164, 1.50749715875313], [0.0663888215057298, 0.0394692952290941, 8.794890100862336]], "pbc": [true, true, true], "a": 5.2086... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.931638302957753, 1.1443616164984396e-06, 1.488449863965525], [2.2435331334165585, 4.393415238312694, 1.489577536727453], [-0.0010837347748247244, -0.0004933405996646219, 8.906925067987531]], "pbc": [true, true, true],... | 0.006879 | 0.007071 | [
0.14131608978022353,
0.012612457448549424,
0.0152721150788385,
-0.20505245920122894,
0.05543035728227398,
-0.13320918093852824,
-0.16498534323563802,
-0.15824380308124011,
-0.003881434578494509,
-0.08930598066458376,
0.010761989193863893,
-0.2541725633114057,
0.15550192077912628,
-0.006035... | [
0.14150246957485024,
0.011737865597949319,
0.015073650038965162,
-0.2039265378687456,
0.0547772891413968,
-0.13324218885905662,
-0.164381274839633,
-0.1570814833369675,
-0.0034701518779712247,
-0.08902246595512096,
0.011028600506864578,
-0.2532422957927788,
0.1550006448999171,
-0.006075052... | 1 | 1 | 0.024167 | 0.11909 | 0.025626 | 0.118375 | mattergen | mattergen_base |
mtgn_602641_Mg1Sc2C1 | Mg1 Sc2 C1 | Mg3 Sc6 C3 | R-3m | 166 | 0.000001 | 2025-12-10 07:51:29 | 1,064 | 2.175527 | 2.24446 | 4.009046 | 0.068933 | 1.764587 | 1.83352 | 1.83352 | -24.568857 | 4.202454 | 4.083834 | 1.580301 | -24.876747 | 0.007238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.21853343585924, -0.001098795842272, 0.6569291500845789], [1.5433882357140634, 2.824330327897682, 0.6565467200424636], [0.0056498608501341, 0.0055864460398746, 8.187184494057835]], "pbc": [true, true, true], "a": 3.284... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2616200116356673, -0.001268403502435875, 0.6660290732300563], [1.563911990985265, 2.862657443757549, 0.665650408781598], [-0.004323225582508303, -0.0002648411385850229, 8.349863726811838]], "pbc": [true, true, true], ... | 3.288863 | 4.202454 | [
0.03563990249613856,
-0.04251369835154281,
0.04061644601950934,
0.016368780426576503,
-0.007618211827613484,
-0.002235221847356547,
0.04195773845979667,
-0.07313356601453147,
0.09235234606590734,
-0.003513367383973443,
0.06028767496838068,
-0.04864525395734542,
0.07687561205501917,
0.08288... | [
0.03956232558961095,
-0.03936637696414107,
0.04253435318932147,
0.008733201247021555,
-0.004771100089286308,
-0.002904910695099669,
0.04436558484777993,
-0.07496885257050706,
0.09343099831689192,
-0.004604279404513021,
0.06203553950670307,
-0.04848789782571417,
0.07456257493221388,
0.09371... | 6 | 6 | 0.560868 | 1.887204 | 0.639199 | 1.829607 | mattergen | mattergen_base |
mtgn_1316238_Rb2P1H1 | Rb2 P1 H1 | Rb4 P2 H2 | I4mm | 107 | -0.004802 | 2025-12-10 08:35:23 | 1,064 | 2.240826 | 2.182474 | 2.148961 | 0.058352 | 0.033513 | 0.091865 | 0.091865 | -11.948427 | 0.031618 | 0.026323 | 0.023081 | -11.879517 | 0.002032 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.041780264909252, 0.0156730869226189, -3.040890059749736], [-1.845029210702351, 4.695450795320973, -3.0346463320459764], [-0.0089861179510795, -0.0155020517381474, 5.690030127946278]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.984184704607656, 0.00814281525915838, -3.0110256110318296], [-1.8308970642485793, 4.6400686330328655, -3.005016831339696], [0.0441037170906422, 0.06232339531189783, 5.722344700731349]], "pbc": [true, true, true], "a":... | 0.027007 | 0.031618 | [
-0.053237268890951345,
-0.04208635257972983,
0.049505552032548195,
-0.0033600836020963626,
0.03336465268966256,
-0.027888888822345116,
-0.004912420033945474,
-0.06182665682526817,
-0.018379302042469993,
0.004230207891839751,
0.05529730875368817,
-0.18451911474496596,
0.0919587999350639,
-0... | [
-0.05275713973812266,
-0.04089085483609464,
0.049823075356064436,
-0.004416891484393706,
0.03327890403610198,
-0.02753749719008561,
-0.004847589255808757,
-0.06309979917493311,
-0.018158338207755316,
0.0037124351968501716,
0.055559143725142285,
-0.18542727310177887,
0.09174980595218368,
-0... | 6 | 6 | 0.367994 | 0.430906 | 0.364252 | 0.428498 | mattergen | mattergen_base |
mtgn_1356389_Cs2Hg1Sb1 | null | null | null | null | 0.007865 | 2025-12-10 06:03:54 | 1,064 | 3.153016 | 2.627786 | 2.981768 | 0.52523 | 0.353982 | 0.171248 | 0.52523 | -7.349452 | 1.915674 | 0.606842 | 0.976032 | -7.668068 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3667521352344165, -0.00018605452497037138, 0.0007796534110740464], [0.0005499203534665343, 5.132106304514814, -2.2841235012356282], [-0.00035855107978701535, 0.2607499834095171, 7.494994587762841]], "pbc": [true, true... | 1.166183 | 1.915674 | [
0.12242166008977227,
-0.0936349309383986,
-0.007218710303857536,
-0.07364984814788561,
0.11170779370770426,
-0.1056940560155317,
-0.047656450617087315,
-0.06222166116764026,
-0.08548243194733117,
-0.09638276251420776,
-0.03605060647901985,
-0.1413679519004268,
-0.05531250445819272,
-0.1171... | null | 1 | null | 1.689693 | 0.952355 | null | null | mattergen | mattergen_base |
mtgn_3580882_Y2Pd1Au1 | Y2 Pd1 Au1 | Y4 Pd2 Au2 | Amm2 | 38 | -0.000376 | 2025-12-10 07:39:09 | 1,064 | 3.372651 | 3.110834 | 4.082583 | 0.261817 | 0.971749 | 0.709932 | 0.971749 | -24.908962 | 4.715016 | 3.013484 | 3.612199 | -24.957825 | 0.006656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.462445396211963, 2.6237535796e-06, -1.1889813158728595], [0.0012053137683241, 4.657586441256952, 0.0031061285711763], [-0.0091562266534224, -0.0036143371270829, 5.588223344313343]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.542738178757553, -5.155964917671748e-05, -1.2201853870560728], [0.001193709693609479, 4.677582094261683, 0.0032840511765334537], [-0.021181274739331544, -0.003482975486391433, 5.7003919423033516]], "pbc": [true, true,... | 3.780233 | 4.715016 | [
-0.03267976690192874,
-0.1423227324037738,
0.11045457006191892,
0.005165944801041388,
0.04849437284261547,
-0.00314725013069507,
0.07352144329740734,
-0.07593811254401733,
0.10735923632417696,
0.05620093090192256,
0.04630494804799758,
-0.048372048413322856,
0.07317884780856954,
-0.01862887... | [
-0.033798789826897185,
-0.1409911252963054,
0.11038468251601025,
-0.007098706827433694,
0.04898081548775926,
0.0011373916724459823,
0.06888552133784762,
-0.08358109920476733,
0.10780792259906843,
0.05485763389281406,
0.046716350548741806,
-0.052747582597586745,
0.07925837449705356,
-0.0112... | 6 | 6 | 0.373991 | 3.18416 | 0.31092 | 3.252243 | mattergen | mattergen_base |
mtgn_3069377_Sr1As1H1Pt1 | Sr1 As1 H1 Pt1 | Sr1 As1 H1 Pt1 | P3m1 | 156 | 0.00725 | 2025-12-10 05:57:00 | 1,064 | 5.657066 | 5.655802 | 2.87357 | 0.001264 | 2.782232 | 2.783496 | 2.783496 | -18.707366 | 1.471257 | 1.469659 | 0.574112 | -18.80822 | 0.005597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3820287677955045, -0.005960385384845, 0.0093847701104609], [-2.1857715205890083, 3.7978965139130914, 0.0048473747404367], [-0.0087844741657471, -0.0104936555478167, 4.230879845432853]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.418142281305079, -0.004644091441376733, 0.011268307838239849], [-2.202602918332735, 3.8270689608477926, 0.005040147904798245], [-0.007253701685424489, -0.009572261443798132, 4.337618027554565]], "pbc": [true, true, tr... | 1.171676 | 1.471257 | [
-0.009125980905425726,
0.02210782983767781,
0.019534620938706792,
-0.017879017819260136,
0.0631946864171943,
0.02729921005652506,
0.033892356767627016,
-0.07465897061746869,
0.03661745210254281,
0.056208300559203436,
0.053547562781648086,
-0.11930963536080114,
0.09509314077800113,
0.054708... | [
-0.009329668815342404,
0.016954893392361538,
0.016953384971600757,
-0.021112478937470675,
0.0708619734304533,
0.03462071134398523,
0.032508771764040136,
-0.07898396488815118,
0.03668743529890838,
0.05529701096428557,
0.053581407429966095,
-0.12851235086000853,
0.10184952283042317,
0.055022... | 6 | 6 | 2.508219 | 0.483942 | 2.480441 | 0.487289 | mattergen | mattergen_base |
mtgn_3441231_Cs2Hg1Pt1 | Cs2 Hg1 Pt1 | Cs4 Hg2 Pt2 | Cm | 8 | 0.010238 | 2025-12-10 05:50:36 | 1,064 | 2.572432 | 2.375713 | 1.657182 | 0.196719 | 0.718531 | 0.91525 | 0.91525 | -8.614226 | 1.321706 | 1.229883 | 0.632972 | -8.749442 | 0.018988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.831813667463475, -0.0032963057207929, 0.0067519505452029], [-2.4081690875032034, 4.070888684673043, -1.0674801746036495], [-0.0146133272355311, -0.0046423809764712, 9.811175662335186]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841412286220836, -0.009856957817395045, 0.010091811357671975], [-2.419261321799011, 4.064687339023656, -1.043725999112391], [-0.008916371039553539, 0.2651129299199328, 10.618308484248832]], "pbc": [true, true, true], ... | 1.061521 | 1.321706 | [
0.19983690998981918,
-0.08202243178528576,
0.028264167901706046,
-0.09647071324868894,
0.02430100737052085,
-0.067336918209491,
-0.027039664274154752,
-0.07792572668864446,
-0.09106046931963652,
-0.0324378039043422,
-0.047156067057312005,
-0.11069709779539355,
-0.08072976375672086,
-0.0910... | [
0.2002402252873794,
-0.08097632791694298,
0.029266053901421098,
-0.09672325176565745,
0.024637247605491908,
-0.06512516427945608,
-0.029051335673390702,
-0.0788543638916525,
-0.09272730597357785,
-0.03274618654522726,
-0.047925125052059384,
-0.11236484615801651,
-0.07988500846284134,
-0.08... | 6 | 6 | 0.612548 | 1.611452 | 0.592948 | 1.630208 | mattergen | mattergen_base |
mtgn_3570898_Ca2Bi1N1 | Ca2 Bi1 N1 | Ca6 Bi3 N3 | R-3m | 166 | 0.003187 | 2025-12-10 05:42:21 | 1,064 | 2.872193 | 2.878935 | 2.93502 | 0.006742 | 0.056086 | 0.062828 | 0.062828 | -19.364209 | 0.62649 | 0.64239 | 0.354887 | -19.53754 | 0.004942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4707687664455014, 0.0035610718622517, 0.7514025231243918], [1.6505010942359157, 3.0527127518022623, 0.7530851669338653], [-0.022265359501113, -0.0203509661922634, 8.504524860334676]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.540444945439326, 0.0034775486133462315, 0.7663370621530707], [1.6835224565286178, 3.1138142066453267, 0.7679447727245933], [0.04039220502587264, 0.016755537748367938, 8.381948049610333]], "pbc": [true, true, true], "a... | 0.541256 | 0.64239 | [
-0.0034950646255600473,
-0.11120966048525688,
0.10755155283441567,
-0.05733425597145826,
0.07945763977310985,
-0.09890959663574525,
-0.06318605664839995,
-0.08089450093047175,
0.009634024789221846,
-0.042317718759556096,
-0.05263785265713608,
-0.15565253153982164,
0.003542172271278919,
0.0... | [
-0.0035140209770142816,
-0.10296520708364405,
0.10961247512092498,
-0.06353611127997282,
0.0875805661321842,
-0.09993985694847858,
-0.06526657402345656,
-0.08514997525098213,
0.008321224590042524,
-0.04197628995470541,
-0.05406620460562376,
-0.15530552844462453,
0.004292888654427035,
0.070... | 6 | 6 | 0.58695 | 1.459567 | 0.603239 | 1.520819 | mattergen | mattergen_base |
mtgn_678034_Ca2As1F1 | Ca2 As1 F1 | Ca2 As1 F1 | P4/mmm | 123 | 0.008938 | 2025-12-10 07:53:34 | 1,064 | 2.03159 | 2.907947 | 2.907661 | 0.876357 | 0.000286 | 0.87607 | 0.876357 | -18.978334 | 1.3232 | 0.089187 | 0.089385 | -19.218332 | 0.000301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.886421965263895, 0.0025222771334543, -3.40002364579e-05], [-0.0040234865909806, 4.712226199183161, 0.0017593623720441], [-5.20839031911e-05, -0.0016489179712915, 4.711995233045064]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.882167402981643, 0.002237014427927355, 7.829544020391883e-06], [-0.004414650842879363, 4.793361036129009, 0.0015920331462038451], [-3.4161192803330964e-06, -0.0018745857529065845, 4.7923308337496895]], "pbc": [true, t... | 0.50059 | 1.3232 | [
-0.08438550350339391,
-0.05621978966922621,
0.08815618700306743,
-0.052061795080060515,
0.09099796882249725,
0.0437640066834261,
0.028773478965566597,
-0.04000241185851116,
-0.061117295803814524,
-0.04612462513819282,
0.04184139786337274,
-0.08998140441125202,
0.12173744666640117,
0.021418... | [
-0.08624029571071061,
-0.05278752025976624,
0.09086601350207013,
-0.054023074310388615,
0.10120519176833867,
0.04772858460486214,
0.02812153070011917,
-0.04672913092073053,
-0.06590272260336082,
-0.04803361895711994,
0.04433781237187315,
-0.08879837492563887,
0.12430691088097662,
0.0247347... | 6 | 6 | 0.197417 | 0.155488 | 0.196066 | 0.151691 | mattergen | mattergen_base |
mtgn_803337_Cs1Te2Pd1 | Cs1 Te2 Pd1 | Cs1 Te2 Pd1 | P2/m | 10 | 0.00971 | 2025-12-10 07:42:31 | 1,064 | 4.891389 | 4.110291 | 2.95639 | 0.781098 | 1.153902 | 1.935 | 1.935 | -14.618885 | 2.478304 | 1.536813 | 0.848434 | -14.880469 | 0.006543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.120168278868412, 0.0112380348147318, -0.0126661646177035], [-0.021345504814534, 5.40355507898675, -1.7711159219847246], [0.0172067797349884, -0.1548928870191419, 6.403655872738556]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.052455807453374, 0.012842643868462919, -0.012639131457123011], [-0.018914298447981943, 5.194524629564681, -1.9705266389169296], [0.01895525986301609, -0.154797207167645, 7.093474826747775]], "pbc": [true, true, true],... | 1.621184 | 2.478304 | [
0.03827420763542157,
-0.018887978390807837,
-0.08116278630915022,
0.012644681942501658,
0.09757485007659171,
0.12152862406372045,
0.06688876876356539,
-0.08965040186418066,
0.03839751630184024,
-0.06132527119909693,
0.07699538806438104,
-0.0623119863613892,
-0.040981618525543384,
0.0126274... | [
0.03713880439865107,
-0.017645908850963694,
-0.07750843644396846,
0.01248839530279592,
0.09984772266400899,
0.12364619920010303,
0.06573471405061238,
-0.08685276543472531,
0.03690127033511017,
-0.06177589932519557,
0.07385168540219823,
-0.06296953882315826,
-0.04702038939046618,
0.01223323... | 6 | 6 | 0.608933 | 0.278981 | 0.678161 | 0.276524 | mattergen | mattergen_base |
mtgn_724784_Sr2N1F1 | Sr2 N1 F1 | Sr2 N1 F1 | P3m1 | 156 | 0.007035 | 2025-12-10 06:49:10 | 1,064 | 2.56586 | 2.564647 | 2.298517 | 0.001213 | 0.266131 | 0.267343 | 0.267343 | -20.758039 | 0.18904 | 0.18872 | 0.016685 | -20.933695 | 0.004612 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.825235909763317, 0.0055690691519166, 0.0019271757939487], [-1.9176943428491209, 3.309894146628265, -0.0036460941772252], [-0.0065710333073543, 0.0127652157240311, 6.625169053606382]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.868245905153115, 0.006163824615258215, 0.002675639824469037], [-1.9387964355764014, 3.3469834529889595, -0.003679406794447909], [-0.005333732366067955, 0.013590090203764458, 6.613740183361132]], "pbc": [true, true, tr... | 0.131482 | 0.18904 | [
-0.059084946454136755,
-0.07280893408946942,
0.11753466253465672,
-0.11246043608171649,
0.03632204105290111,
-0.11317630402138595,
-0.02609703771271442,
-0.02266724863176253,
-0.05130217778795722,
-0.04462967790081673,
0.004127533357962041,
-0.039889428124883684,
0.1299838891337693,
-0.019... | [
-0.061054712170083764,
-0.07022919145359396,
0.11737125479709616,
-0.11312457146609124,
0.03991866688228944,
-0.11331710860630298,
-0.025608076275624943,
-0.024176262135061556,
-0.05207092001933969,
-0.045449637376480015,
0.00437639543025007,
-0.037322307119794965,
0.1318047292155112,
-0.0... | 6 | 6 | 0.137916 | 0.315511 | 0.129733 | 0.317138 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3376148_Sr1Ca1As1I1 | Sr1 Ca1 As1 I1 | Sr3 Ca3 As3 I3 | R3m | 160 | 0.001393 | 2025-12-10 06:08:31 | 1,064 | 2.792583 | 2.797099 | 2.717771 | 0.004516 | 0.079328 | 0.074812 | 0.079328 | -15.446534 | 0.034932 | 0.035537 | 0.024119 | -15.553941 | 0.007609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304552235018433, -0.0012077913888147, 1.2462904803718529], [1.9729385501241348, 3.8257862096536823, 1.246221262046621], [0.0247530713891502, 0.0137777933412413, 7.976549939377531]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3258647552644085, -0.0015583494539455002, 1.2533451019145216], [1.9822867910904718, 3.8454775145753284, 1.2536696198620194], [-0.02527596646574527, -0.01589598076581412, 8.194876591465798]], "pbc": [true, true, true],... | 0.031529 | 0.035537 | [
-0.000796916349211349,
0.007500980241897312,
0.04278099858958051,
-0.10762912654111004,
0.025340319338851884,
0.0016887398772456874,
-0.06637380797520506,
-0.08958135526508398,
0.010425652115273881,
-0.03844087470535704,
0.07501084808647576,
-0.1918316301271928,
0.1452511116852987,
0.06940... | [
0.000555846747796393,
0.009989170541888907,
0.04064337087398193,
-0.11276439628693455,
0.031389370018412924,
0.00543279438398268,
-0.07282584154210926,
-0.09198847928624478,
0.008812991948097313,
-0.04255873382100227,
0.07224788211847366,
-0.20196317922308787,
0.15320822182309718,
0.071112... | 1 | 1 | 0.188678 | 0.392437 | 0.149733 | 0.440652 | mattergen | mattergen_base |
mtgn_3292123_Ni1Sn2Pt1 | Ni1 Sn2 Pt1 | Ni1 Sn2 Pt1 | P-3m1 | 164 | -0.00318 | 2025-12-10 02:11:47 | 1,064 | 3.983373 | 3.996032 | 4.128664 | 0.012658 | 0.132633 | 0.145291 | 0.145291 | -20.971201 | 2.876745 | 2.86279 | 2.561809 | -21.55014 | 0.004569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031434206908847, 0.0066497399316698, -0.0034856808864909], [-2.0216732242602005, 3.4871249526669925, -0.002418823332046], [0.0043764095037383, 0.0064216090456179, 5.239658340867398]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.088093910811581, 0.005886822184892434, -0.004140787228165069], [-2.0508272408727573, 3.5362329272198116, -0.002314905668710634], [0.0036431537522910026, 0.0062508814339860596, 5.303926727969979]], "pbc": [true, true, ... | 2.767115 | 2.876745 | [
0.09973241714096559,
0.2104943508985574,
0.04404104367642489,
-0.014259394144918162,
0.09051176963858837,
-0.013995400872610215,
0.060831633713197386,
-0.08121838295444697,
0.13111738034127957,
-0.035301550481138255,
-0.0922645679880006,
-0.14166813384119417,
0.00653506224866077,
0.1138682... | [
0.10270154780673527,
0.21847309921228142,
0.046652682376771434,
-0.024014021884802658,
0.09047087171606458,
-0.011343029675092153,
0.059718690140061814,
-0.08839070054167097,
0.13117389767632642,
-0.03990697914958766,
-0.09233052533137327,
-0.15163623586980893,
0.007818698132792911,
0.1183... | 6 | 6 | 0.975427 | 1.598723 | 0.999267 | 1.527406 | mattergen | mattergen_base |
mtgn_3659632_Tl1Au1Cl2 | Tl1 Au1 Cl2 | Tl2 Au2 Cl4 | C2/m | 12 | -0.001114 | 2025-12-10 01:46:47 | 1,064 | 2.078036 | 1.990735 | 2.317484 | 0.087301 | 0.326748 | 0.239448 | 0.326748 | -11.720133 | 0.005799 | 0.005124 | 0.015167 | -11.865569 | 0.006451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.843346824097244, 0.0506151585933203, 2.9320734215713724], [1.7063906180088317, 4.53486232055387, 2.9285324376296913], [-0.0404312777161536, -0.0240288456432243, 6.444291926397339]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8683723649609, 0.00949300061664801, 2.9566552427924733], [1.6775348152006302, 4.574050368668303, 2.9510831931847377], [-0.03197754397271392, -0.02097869518946584, 6.484320864033849]], "pbc": [true, true, true], "a": 5... | 0.008697 | 0.015167 | [
-0.04447849455091171,
0.11449364505951068,
0.02587801476622234,
-0.07259411653642517,
0.00017909835614377673,
-0.11926160567929421,
-0.029376830930727568,
-0.10757867743513438,
0.11338901373159702,
-0.00848077289703611,
-0.012402787731359511,
-0.03413840424199591,
0.012043759258130612,
0.0... | [
-0.04624076759285499,
0.11601819306425129,
0.028149190344504717,
-0.0745815130078612,
0.0025899757144146884,
-0.11515379009852644,
-0.029427697778092198,
-0.11076127810387333,
0.11102374618169439,
-0.009777084576609975,
-0.011150873882265343,
-0.03348027192252577,
0.01317402742593659,
0.01... | 6 | 6 | 0.127791 | -0.017346 | 0.128968 | -0.008706 | mattergen | mattergen_base |
mtgn_718845_Sr2P1F1 | Sr2 P1 F1 | Sr4 P2 F2 | Cm | 8 | 0.023617 | 2025-12-10 07:06:09 | 1,064 | 2.622886 | 2.569432 | 2.473033 | 0.053454 | 0.096398 | 0.149852 | 0.149852 | -18.66365 | 0.114588 | 0.129153 | 0.024383 | -18.837553 | 0.014887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.486402491637241, 0.2246018798520944, 0.4951868059085238], [2.2374244291872136, 3.89284298078597, 0.4968582355114839], [-1.0900824594390368, -0.6578764819985056, 6.734552001284003]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502330909597601, 0.22306110830004566, 0.5326361165924511], [2.2396798014115595, 3.9164224342360483, 0.5641492844999383], [-1.0445399104202373, -0.5754122957996518, 6.76016646605975]], "pbc": [true, true, true], "a": 4... | 0.089375 | 0.129153 | [
-0.14133715395770777,
-0.0374569032665313,
0.1318615845863686,
-0.08915043799190589,
-0.02371278923532892,
-0.015594294084640798,
-0.007716629248862279,
0.005878607722057991,
0.010807605707843362,
-0.02888736119460141,
0.03400352782950658,
-0.1299497086271459,
0.16530859695439032,
-0.00364... | [
-0.14237959252432406,
-0.03677180375026993,
0.1325291571819458,
-0.08844285997467283,
-0.024080570071122895,
-0.015126000162589094,
-0.009775114622103143,
0.005543390560230788,
0.011979502875595988,
-0.029694307128675875,
0.03265893532417646,
-0.13099478312370372,
0.16555259442241213,
-0.0... | 6 | 6 | 0.188305 | 0.296031 | 0.186643 | 0.314229 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_750562_Sr2Te1S1 | Sr2 Te1 S1 | Sr6 Te3 S3 | R3m | 160 | 0.021204 | 2025-12-10 02:30:53 | 1,064 | 2.516211 | 2.512791 | 2.580291 | 0.00342 | 0.0675 | 0.06408 | 0.0675 | -17.90085 | 0.014804 | 0.014844 | 0.014262 | -18.082987 | 0.004293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.229822191282169, -0.000671574982151, 1.1974269812275253], [1.9467491417516989, 3.7553165936817723, 1.1978432421409404], [0.0006402472679804, 0.0002466876801844, 8.0737868932794]], "pbc": [true, true, true], "a": 4.396... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.246146280282382, -0.0009175377389693408, 1.2015358969534764], [1.954146254679691, 3.769457525450533, 1.201599898602927], [-0.02368380726491091, -0.01530187484225497, 8.1874307615044]], "pbc": [true, true, true], "a": ... | 0.014637 | 0.014844 | [
-0.055902031453110984,
-0.0043845067878466246,
0.09394193521671679,
-0.09774847174973697,
0.006077021011043043,
-0.07233497293573089,
-0.05761932392737551,
-0.078326298654604,
-0.005605421361855243,
-0.06477651866873928,
0.06897135765201756,
-0.1369479357561118,
0.1092094616319162,
0.07823... | [
-0.054618125435491466,
-0.004987698005050702,
0.09421027198092147,
-0.10056192630883942,
0.00971047210772899,
-0.07289457514147844,
-0.06086227227130368,
-0.08044044185077645,
-0.007006533419993559,
-0.06683076817593281,
0.06798963499608428,
-0.1412617192948423,
0.11387590323307739,
0.0812... | 6 | 6 | 0.078614 | -0.068126 | 0.093948 | -0.07405 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_777578_Mg3Pd1 | Mg3 Pd1 | Mg3 Pd1 | P4/mmm | 123 | 0.004897 | 2025-12-10 07:06:28 | 1,064 | 4.727368 | 4.777983 | 3.30863 | 0.050615 | 1.469353 | 1.418738 | 1.469353 | -11.255448 | 2.42891 | 2.387849 | 1.698332 | -11.395707 | 0.01827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.232810572695582, -0.0002427629018524, -0.0002768636780268], [0.0002826661894377, 3.2206420494156283, 7.16936821132e-05], [0.0005768006267161, -0.0002109599086163, 7.05713705205451]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1898620278130694, -0.0002098811902103306, -0.0002558568900206976], [0.00030924947669424066, 3.189391361972057, 3.6892930411228596e-05], [0.0006324579446786811, -0.00024627076344161075, 7.665080958210124]], "pbc": [tru... | 2.171697 | 2.42891 | [
-0.02762881344599529,
-0.06418670148388901,
0.05669103916314573,
-0.014743088487298606,
0.003017601970990694,
0.011236731121147148,
0.05097744827424909,
-0.049032745973000856,
0.07350645826234936,
0.012413531098221617,
0.04144763034102366,
0.026678568439980115,
0.03003248043383805,
-0.0365... | [
-0.026084203906901453,
-0.06481642053634294,
0.05638075246928843,
-0.020812106740428403,
0.0023123324396686126,
0.017205497655697368,
0.05028159215974014,
-0.05191710049424912,
0.07841056116933925,
0.013060479837859452,
0.043488690168579515,
0.02980608169128689,
0.02838916255310734,
-0.038... | 6 | 6 | 0.08761 | 0.694985 | 0.07326 | 0.650389 | mattergen | mattergen_base |
mtgn_748067_Rb2Br2 | Rb2 Br2 | Rb2 Br2 | P6_3/mmc | 194 | 0.003821 | 2025-12-10 09:21:45 | 1,064 | 1.651516 | 1.651334 | 1.664844 | 0.000182 | 0.01351 | 0.013328 | 0.01351 | -12.122967 | 0.001938 | 0.001938 | 0.002042 | -12.206661 | 0.002337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846436383859711, 0.002453796441301, 0.0008212412297595], [-2.424153576174861, 4.195127164705216, 0.0006686714214208], [-0.0016935432771058, -0.002388361507784, 8.587074060643094]], "pbc": [true, true, true], "a": 4.84... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.827740808014299, 0.001726747474936824, 0.0010549811473643741], [-2.4154236284778117, 4.179224890829098, 0.0008567186182496079], [-0.001260200359761809, -0.0017645483587920576, 8.619638290016912]], "pbc": [true, true, ... | 0.001973 | 0.002042 | [
0.06436108700845986,
0.005601653734603168,
-0.04352706360879056,
-0.056081862970543836,
-0.0008756411005777925,
-0.06447276114023366,
-0.03927609326146546,
-0.1601416629435915,
0.04914637864866953,
-0.05101507925183971,
-0.04512387448703588,
-0.17533481515721233,
0.09069305737363931,
-0.04... | [
0.06456465113764515,
0.0055060782752050785,
-0.04355890969280316,
-0.055998171188771026,
-0.0010523207877423876,
-0.0646219680331798,
-0.039042807627396175,
-0.16025133330878155,
0.04916987118510418,
-0.05081667538144331,
-0.04503650816590287,
-0.17536112027304276,
0.09046844609274665,
-0.... | 6 | 6 | 0.318009 | 0.087952 | 0.319227 | 0.088301 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_751836_Ca2P1Cl1 | Ca2 P1 Cl1 | Ca2 P1 Cl1 | P3m1 | 156 | 0.008832 | 2025-12-10 07:11:30 | 1,064 | 2.474395 | 2.474213 | 2.324679 | 0.000182 | 0.149533 | 0.149715 | 0.149715 | -17.679417 | 0.020712 | 0.020714 | 0.011593 | -17.789162 | 0.003933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.242465373202917, 0.001593614250023, -0.0006027020756002], [-2.12230075164633, 3.6734046758785164, -0.0010013045359852], [-0.0002715891708039, -0.0012700555519457, 7.2237200393764]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2609721985839215, 0.0014979068220852157, -0.00024029560712076972], [-2.1316478171302204, 3.6894851841460587, -0.0009809299629429701], [0.0003544443456662548, -0.000846146178743144, 7.322776144626042]], "pbc": [true, t... | 0.017673 | 0.020714 | [
-0.13313808693242815,
-0.0413133697787777,
0.06992507369402065,
-0.0001547325212417558,
-0.05055641146716747,
0.05653113111167013,
0.0010994176139924178,
-0.005112657555545708,
0.01402545099407318,
-0.04476184621424637,
-0.015714097031027243,
-0.1810236768368221,
0.15106013893800146,
0.045... | [
-0.13314780298290235,
-0.03946367637160357,
0.07091992368091027,
-0.002184197347787735,
-0.04655745838384037,
0.059201309312920065,
-0.0017816813439037807,
-0.007332114637063349,
0.011557327674111807,
-0.04675280413250678,
-0.015658484413149754,
-0.1846147381868326,
0.15659714674757733,
0.... | 6 | 6 | 0.136314 | 0.142277 | 0.134608 | 0.161741 | mattergen | mattergen_base |
mtgn_2886258_Sr1Ca1Sb1I1 | Sr1 Ca1 Sb1 I1 | Sr3 Ca3 Sb3 I3 | R3m | 160 | 0.005011 | 2025-12-10 06:38:38 | 1,064 | 3.076245 | 3.087082 | 2.886605 | 0.010838 | 0.200477 | 0.18964 | 0.200477 | -14.369781 | 0.08356 | 0.084724 | 0.042299 | -14.513795 | 0.004759 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.513191667889543, -0.0014886686792544, 1.366585437258627], [2.050911724243973, 4.021906949710186, 1.3670816695859893], [0.0266459826728063, 0.0176711069432998, 8.04466196458679]], "pbc": [true, true, true], "a": 4.7155... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587227667717336, -0.0014415383986789883, 1.3898796631849937], [2.0848021232102125, 4.086504159778263, 1.389778985332782], [0.06383510932125266, 0.03926562653217315, 8.06041290671845]], "pbc": [true, true, true], "a": ... | 0.070194 | 0.084724 | [
0.01177383407198182,
-0.04236134527532804,
0.04709087260124472,
-0.09240845387473484,
0.05993728987696808,
-0.02454120382162655,
-0.05955507507713221,
-0.1146164231619596,
0.0014561887343133312,
-0.08486082528386991,
0.016921245808566486,
-0.2253826912923666,
0.11739903672255764,
0.0370748... | [
0.012325079863649085,
-0.041640779210573235,
0.04639656566853251,
-0.09587090599253836,
0.06292989923820175,
-0.021642940470460996,
-0.06499023055106203,
-0.11692710910936427,
0.001619006363899828,
-0.08773991211820577,
0.014977653171505139,
-0.23218401586876636,
0.1206967820920413,
0.0389... | 1 | 1 | 0.210965 | 0.727267 | 0.205546 | 0.764092 | mattergen | mattergen_base |
mtgn_982481_Mn1Ni1S2 | Mn1 Ni1 S2 | Mn1 Ni1 S2 | P1 | 1 | 0.00049 | 2025-12-10 02:01:18 | 1,064 | 2.028165 | 3.511805 | 2.610683 | 1.48364 | 0.901122 | 0.582518 | 1.48364 | -22.202572 | 1.657484 | 5.278482 | 0.589463 | -25.292257 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007498943772052, 0.3389505424321105, -0.0525449288462721], [0.3686930883649715, 3.859003216588931, 0.1773229947623137], [-0.4474202398322756, -0.2554147025377229, 7.385351279994119]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.634979799981863, 0.005569242307633125, -0.0012151538405464446], [-0.004868819869844094, 3.6334034806716, 0.0002982367096066531], [0.00494886772083046, 0.003660281793860273, 5.695900636322936]], "pbc": [true, true, tru... | 2.508476 | 5.278482 | [
-0.06766263432002914,
0.23879070166429686,
0.04285373333774634,
0.05525188841506775,
0.059873452376442926,
-0.07657181042909174,
-0.011899459307101831,
-0.14042621551480028,
0.0833929142927172,
-0.02536160375185461,
-0.05159174126045114,
-0.08956875193470486,
0.08635201258776758,
0.1000305... | [
-0.0679628523432746,
0.16361428584664367,
0.010461605192226314,
0.08972797767563409,
-0.001426399357101267,
-0.0716567651471944,
0.0036180519446339307,
-0.058816398724644656,
0.09482138797946908,
-0.013575789831120712,
-0.07031527044342742,
-0.06527350236137072,
0.003549638490351701,
0.044... | 6 | 6 | 0.975114 | 0.180896 | 0.58748 | 0.095875 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3519513_Sr1Ca1I1N1 | Sr1 Ca1 I1 N1 | Sr3 Ca3 I3 N3 | R3m | 160 | 0.006994 | 2025-12-10 05:59:23 | 1,064 | 2.530971 | 2.5285 | 2.592418 | 0.002471 | 0.063918 | 0.061447 | 0.063918 | -17.843353 | 0.014658 | 0.014653 | 0.015275 | -18.014568 | 0.005963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7542686073285845, -0.0004996349859905, 0.9488260737788791], [1.7578873213637336, 3.317633960784867, 0.948177838879401], [0.0108945200476025, 0.0076322210412598, 7.860100630861997]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7829334887932453, -0.0006587138625002933, 0.9560126138420127], [1.771204738459176, 3.343306905893929, 0.9552304872036382], [-0.02749155456949988, -0.01571479832750557, 8.071842907537867]], "pbc": [true, true, true], "... | 0.014862 | 0.015275 | [
0.02919358181904973,
-0.04741502203839002,
0.06659337590516984,
-0.13979152988570734,
0.004559295366481947,
-0.08007221253568295,
-0.08619085941362842,
-0.1021971558446246,
-0.03424059950114648,
-0.0373971395511008,
-0.022018428514684885,
-0.17982740503430278,
0.1323647538747103,
0.0508680... | [
0.02865255046701135,
-0.039108213728046175,
0.0641828309285721,
-0.14722476271709192,
0.011774656176977719,
-0.07626788786520139,
-0.09042111097948782,
-0.10780983968858654,
-0.038268739018655,
-0.04088406627702443,
-0.025810585593278788,
-0.18809697059341857,
0.14089727616411019,
0.052928... | 6 | 6 | 0.162421 | 0.580778 | 0.149549 | 0.590611 | mattergen | mattergen_base |
mtgn_3439886_Ba2Li1Ge1 | Ba2 Li1 Ge1 | Ba6 Li3 Ge3 | R3m | 160 | 0.00011 | 2025-12-10 02:25:59 | 1,064 | 3.827858 | 3.858309 | 3.094586 | 0.030451 | 0.763723 | 0.733272 | 0.763723 | -11.674514 | 1.854183 | 1.841778 | 2.16323 | -11.849758 | 0.010915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.533051854141228, 0.0005922437867611, 1.2548723769004073], [2.0932359415313364, 4.021033551460344, 1.2537985022627187], [-0.0494691645065156, -0.031430296141016, 8.95250746535589]], "pbc": [true, true, true], "a": 4.70... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.649428942282337, -0.0001256978070890786, 1.2870985760155835], [2.14617382412062, 4.124598932164269, 1.2865436575695979], [-0.026557202382716846, -0.016339027716573647, 9.095125093029061]], "pbc": [true, true, true], "... | 1.953064 | 2.16323 | [
-0.1305648808563645,
-0.1343797274929974,
0.1726163309906467,
0.02216187793110016,
0.024038388676698413,
-0.02133160979703646,
0.11603323936176087,
-0.0948872964931678,
-0.03132616992525018,
0.0436470465098416,
-0.007750976341291269,
-0.09563681225465814,
0.008262918324866433,
-0.045023862... | [
-0.1277040972002099,
-0.13310471655017633,
0.17359441126871875,
0.015237045301717099,
0.0228610647329483,
-0.016920815214865097,
0.11049979348855997,
-0.09814639801387609,
-0.028249315092263902,
0.044333559374815104,
-0.006120615423266265,
-0.09987297980656167,
0.011643296087731972,
-0.038... | 6 | 6 | 0.789116 | 2.632733 | 0.781148 | 2.550933 | mattergen | mattergen_base |
mtgn_3608573_K2Ni1N1 | K2 Ni1 N1 | K4 Ni2 N2 | Cmmm | 65 | 0.003254 | 2025-12-10 06:41:15 | 1,064 | 1.909426 | 1.649966 | 2.10574 | 0.25946 | 0.455774 | 0.196314 | 0.455774 | -16.013978 | 0.375244 | 0.245126 | 0.510628 | -16.62689 | 0.016353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255218016442003, -0.004366833935953, 0.0356278556764527], [0.0090879431274758, 3.4012916898562198, -0.6524353360668204], [-0.0277743423406684, -0.0721897237434996, 8.417022717564393]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.384770332934323, -0.0048967703622148665, 0.03155458954328423], [0.009575377219191366, 3.445907754251172, -0.6490927986652681], [-0.03720152935824881, -0.050154079561251834, 8.491105790921269]], "pbc": [true, true, tru... | 0.376999 | 0.510628 | [
-0.019539511412038066,
-0.00881445722503173,
0.07660152088926137,
0.07294196814611975,
0.04587793169990196,
-0.10702136208071614,
0.0583042225837504,
-0.0451148753107973,
0.04490147332328588,
0.04652531179998962,
-0.02975152784528774,
-0.14342027979933256,
-0.037530173138995676,
-0.0021338... | [
-0.019194446675929837,
-0.00546564327802956,
0.07848751223691343,
0.06866583226508192,
0.04508530346778722,
-0.10553330234195898,
0.05803452004906746,
-0.04996553502577094,
0.04443199496748822,
0.04563981214207179,
-0.02841982229330512,
-0.14640169674405368,
-0.03959474298905072,
0.0007778... | 6 | 6 | 0.342838 | 1.012474 | 0.345339 | 0.968444 | mattergen | mattergen_base |
mtgn_3566870_Rb2Pt1N1 | Rb2 Pt1 N1 | Rb4 Pt2 N2 | Cmmm | 65 | 0.00159 | 2025-12-09 21:02:59 | 1,064 | 1.577653 | 1.944579 | 2.550162 | 0.366926 | 0.605584 | 0.972509 | 0.972509 | -16.901517 | 0.275663 | 0.097913 | 0.264062 | -16.915207 | 0.023639 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.732628230441511, -0.0001575508260175, 0.0022198284905548], [0.0011416115417512, 4.349079723815774, -1.142018935241971], [-0.0105678807381547, 0.0504777327644754, 9.0012376211073]], "pbc": [true, true, true], "a": 3.73... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8001710477512, -6.400297025861735e-05, 0.005774665581039468], [0.0001827683282360363, 4.473464389834178, -1.1738618229968445], [-0.0019444760930574618, -1.300222261914052e-05, 9.054447293735667]], "pbc": [true, true, ... | 0.212546 | 0.275663 | [
0.0361007539959492,
-0.012376197375027764,
0.0925235098747986,
-0.0782624266689605,
0.003575347597853981,
-0.0481309855450891,
0.056722398524129095,
-0.0810642600877137,
-0.008940567347708456,
0.00032174165473674785,
0.014104110302118833,
-0.10188537779820836,
-0.05250989887714163,
0.01995... | [
0.035085295051537777,
-0.006973362348289831,
0.09466500759292892,
-0.08647938516653925,
0.005358117405337544,
-0.04516872406236676,
0.05553617180414428,
-0.08818361216566231,
-0.008352153506191055,
-0.0005456893249708022,
0.01497108630248407,
-0.10258241594464011,
-0.05341377335045493,
0.0... | 6 | 6 | 1.053186 | 0.986627 | 1.075631 | 0.975849 | mattergen | mattergen_base |
mtgn_584375_In2Te2 | In2 Te2 | In4 Te4 | C2/m | 12 | 0.000301 | 2025-12-10 02:09:26 | 1,064 | 2.941148 | 2.939875 | 2.777243 | 0.001273 | 0.162632 | 0.163905 | 0.163905 | -12.735651 | 0.054316 | 0.05354 | 0.07196 | -13.019865 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372704156706581, 0.0058033421548796, 0.0049930734630633], [-2.1894069612152407, 3.7877481921904885, -0.0353921411533471], [0.0044250414452167, -0.1038034867939516, 12.906125539699184]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.378684169378305, 0.004852864287539646, -0.0021208161208995063], [-2.1933904510435926, 3.789852900699594, 0.0006855409659325514], [-0.0063447033371910695, 0.005474684312815712, 9.57519972443196]], "pbc": [true, true, t... | 0.059938 | 0.07196 | [
0.019248339864073004,
0.05290307284039869,
-0.0012962314722509208,
-0.03304924041538986,
0.07701631444223278,
0.04655404067720094,
0.1031590142147915,
-0.1893633679019426,
0.12060547632610784,
-0.09019554857604986,
0.1263132777583963,
-0.16029810297605984,
0.035568279538010304,
-0.01346273... | [
0.020338767398430907,
0.055015705747521876,
0.0010063567340899277,
-0.03310614141083387,
0.07843674489045346,
0.04505872373157355,
0.10486162909551253,
-0.1927032426577543,
0.12219201589999332,
-0.09028801184627894,
0.12440748192293406,
-0.15820779682645913,
0.03521443638318369,
-0.0158764... | 1 | 1 | 0.122233 | 0.251069 | 0.130982 | 0.254496 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2942849_Al1Cd1As1S1 | Al1 Cd1 As1 S1 | Al1 Cd1 As1 S1 | P3m1 | 156 | null | 2025-12-10 06:32:25 | 1,064 | 3.171521 | 3.171654 | 3.021434 | 0.000133 | 0.15022 | 0.150086 | 0.15022 | -15.641959 | 0.151473 | 0.150962 | 0.029423 | -15.797496 | 0.002113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.055703026299026, 0.0039499709396846, -0.0043380186797071], [-2.0319402999283396, 3.5111353016089555, -0.0008233984935441], [0.0071570333787585, 0.0044948373559082, 6.6975235428073585]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.111339390295922, 0.004154238563086909, -0.004119605076508588], [-2.0596844196662154, 3.5590103172141743, -0.0008482862403171997], [0.007674555517281052, 0.004765237007758315, 6.749784639814314]], "pbc": [true, true, t... | 0.110619 | 0.151473 | [
-0.026922481184220838,
0.14463415617192776,
-0.04138908313584678,
0.04998184370956867,
0.055614590112836156,
-0.006371625727607862,
-0.08597076062782534,
-0.09838112986150953,
0.10071339127086583,
-0.040934991466335835,
0.04335041110319796,
-0.12882461899801745,
0.08065212619488299,
0.0326... | [
-0.02610148519480637,
0.14609498427736614,
-0.04365488252285686,
0.04945499439942112,
0.058625791776360375,
-0.0015535764142168285,
-0.09044001808497831,
-0.10341584918611745,
0.10275807655428562,
-0.043489162953714085,
0.04460613768168489,
-0.1321608394109975,
0.08302540594977911,
0.03372... | 6 | 6 | 0.136367 | 0.194527 | 0.142192 | 0.192121 | mattergen | mattergen_base |
mtgn_3242229_In1Te3 | In1 Te3 | In2 Te6 | Cmmm | 65 | null | 2025-12-10 02:03:29 | 1,064 | 4.282306 | 4.529759 | 4.580574 | 0.247453 | 0.050815 | 0.298268 | 0.298268 | -12.314955 | 5.301711 | 3.592995 | 4.654799 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.345686062491618, -0.0016891549506954, 0.0015218015552887], [0.0033657869383131, 5.224364897291015, -3.628580285838397], [-0.0023069849518343, -0.0852582003358352, 5.478900758409742]], "pbc": [true, true, true], "a": 4... | null | 4.516502 | 5.301711 | null | [
-0.035597124680766534,
0.07609988261780254,
-0.019520075241910947,
-0.06466925859941772,
0.06221588738766395,
0.12244922694367884,
0.06945922699765361,
-0.21910326886087794,
0.11950270428555673,
-0.09710758777161871,
0.18166047601612817,
-0.13129973276964602,
0.08311087501241665,
0.0553919... | null | 1 | null | null | 0.883586 | 2.049468 | mattergen | mattergen_base |
mtgn_3312200_Cs1Te2Au1 | Cs1 Te2 Au1 | Cs1 Te2 Au1 | Pmmm | 47 | 0.005857 | 2025-12-10 07:56:49 | 1,064 | 3.539479 | 2.07289 | 3.793094 | 1.466589 | 1.720204 | 0.253615 | 1.720204 | -12.510677 | 0.564278 | 0.016523 | 0.703608 | -12.521964 | 0.009623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2326163453214525, 0.0003979294946371, -0.0002375420546287], [0.0016619255015496, 5.889928036550039, -0.005191458719142], [-0.0024759168500195, 0.0066370782657314, 6.769468950134073]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.22414222545136, -0.00037311248830537117, 0.00018876902770964985], [0.0006183766316621352, 5.730405200757115, -0.005972203534862771], [-0.0017851430915364207, 0.0058196642281233306, 7.045511995316407]], "pbc": [true, t... | 0.428136 | 0.703608 | [
0.02956111336736798,
-0.03077295998675,
-0.05745691851836671,
-0.03482060868082939,
0.09086919397839699,
0.0396251676167869,
0.030801396080037822,
-0.15569369633052998,
0.036657461093833346,
-0.04954862364001225,
0.11406162036754255,
-0.035627988181926126,
0.041247819022662134,
0.029174540... | [
0.029908346433894985,
-0.028237318596112265,
-0.05878953782786485,
-0.037400058718595336,
0.09462758183208723,
0.045056586960139214,
0.028194048563998056,
-0.16075646736611598,
0.037442658973554255,
-0.051469137367339005,
0.11596656977886659,
-0.03935021054615273,
0.047161070826012216,
0.0... | 6 | 6 | 0.423844 | 0.289586 | 0.433077 | 0.357142 | mattergen | mattergen_base |
mtgn_3618177_Sr2Ni1N1 | Sr2 Ni1 N1 | Sr4 Ni2 N2 | Immm | 71 | -0.000038 | 2025-12-10 03:16:25 | 1,064 | 1.734526 | 2.745554 | 3.992653 | 1.011028 | 1.247099 | 2.258127 | 2.258127 | -18.821785 | 2.903012 | 1.11493 | 1.552765 | -19.232155 | 0.008086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.524401405446461, -0.0030870884234516, -0.8347531193405395], [-0.2181900767318737, 3.7045767822720745, -0.9322131955820866], [-0.0262069555309572, -0.0449446368365156, 7.693281204413155]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5861007593270293, -0.0016679514299033139, -0.8453974324129001], [-0.2170724985468469, 3.7027919761613153, -0.9295313715797633], [-0.032622795559585666, -0.021509134107141486, 7.765716738511273]], "pbc": [true, true, t... | 1.856902 | 2.903012 | [
-0.06501373328540486,
0.020102239699459217,
0.13965449142240843,
-0.044160283051399754,
0.03351829840136033,
-0.11666951864819769,
0.016390069003082073,
-0.08327363473836075,
0.04048372243419639,
0.004072479001085299,
-0.030520901435682007,
-0.09956601349059849,
0.03677510234254283,
0.0267... | [
-0.06353226259186896,
0.023635020346412648,
0.14177138311291543,
-0.04936990563993697,
0.03548949177881926,
-0.11502214572333982,
0.01661909291839519,
-0.09036115692630158,
0.041103930991063645,
0.004613118131613907,
-0.027961217130422638,
-0.10238845156813221,
0.03653535223077381,
0.02842... | 6 | 6 | 0.488092 | 2.711153 | 0.521129 | 2.664992 | mattergen | mattergen_base |
mtgn_3305703_Na1Mn1O2 | Na1 Mn1 O2 | Na3 Mn3 O6 | R3m | 160 | null | 2025-12-10 08:28:47 | 1,064 | 1.367611 | 1.83112 | 2.301727 | 0.463509 | 0.470607 | 0.934116 | 0.934116 | -25.881294 | 1.766511 | 1.449414 | 0.234194 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.693418380264603, -0.0026958812785154, 0.7214672705691422], [1.2388498629278395, 2.3970307429228304, 0.7203215980408199], [-0.0935419286902738, -0.0503588762444685, 5.696849319075246]], "pbc": [true, true, true], "a": ... | null | 1.150039 | 1.766511 | null | [
-0.08275945496623152,
-0.011631303111613638,
0.04453687888034668,
-0.023531256844014647,
0.09000794754623313,
0.0447134116252875,
-0.08114085566375617,
-0.11020766774123043,
0.041811312353405614,
0.04949916585570942,
0.05593351235467556,
-0.11320477278771165,
0.16886461725065413,
-0.025055... | null | 6 | null | null | 1.489946 | 0.455138 | mattergen | mattergen_base |
mtgn_816833_P1F3 | P1 F3 | P3 F9 | R3m | 160 | 0.000347 | 2025-12-10 07:37:35 | 1,064 | 1.477803 | 1.428951 | 1.488792 | 0.048852 | 0.059841 | 0.010989 | 0.059841 | -20.196426 | 0.001117 | 0.000805 | 0.001209 | -20.474062 | 0.011887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3854338042529495, -0.021230017784896, -1.6860061411865195], [-2.4540195537986476, 3.690215175228097, -1.6008292211836175], [-0.0240993583307767, -0.0166065199677012, 4.7131781809640625]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.478872855350476, 0.01628149226351855, -1.698025424675792], [-2.4729442826142405, 3.8164987455570087, -1.6091543695027968], [0.005800125503327117, 0.04104496402274778, 4.8246708724092615]], "pbc": [true, true, true], "... | 0.001043 | 0.001209 | [
-0.04312148482260898,
-0.02003591986363542,
0.0059822806797224706,
-0.0349598352228582,
0.07705181981622315,
0.22312501185024627,
-0.08928769628424328,
0.047250185596174464,
0.03533862034581046,
-0.004929022334210657,
0.04356361908409348,
0.09447250946044002,
0.1023214351001287,
-0.1948361... | [
-0.043688095735806225,
-0.02304196813358963,
-0.0035405482851055044,
-0.015626112122851338,
0.07958665824023578,
0.2255484143644715,
-0.10458784999510067,
0.05088136445398374,
0.04379723048134699,
-0.0018384336293702508,
0.0425063030732646,
0.08365347464505513,
0.10302724634207724,
-0.1944... | 6 | 6 | 0.194729 | -0.009392 | 0.174709 | 0.007211 | mattergen | dft_band_gap |
mtgn_3492888_Ba2Ge1Pd1 | Ba2 Ge1 Pd1 | Ba6 Ge3 Pd3 | R3m | 160 | 0.000014 | 2025-12-10 09:18:13 | 1,064 | 4.115024 | 4.10226 | 3.932246 | 0.012765 | 0.170014 | 0.182778 | 0.182778 | -15.889766 | 3.94576 | 3.867807 | 2.700492 | -15.941849 | 0.022456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.329545157143796, -0.0015269777519366, 1.1516018145699605], [2.0102141825751865, 3.836058766536615, 1.1486461801783798], [-0.1014940851332484, -0.059338982603314, 9.039507107142972]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399113688062982, 0.0004738777238834209, 1.1724242973397077], [2.044478402533268, 3.895564556889657, 1.1687801932875777], [-0.13662312372742338, -0.08196590788168855, 9.328794260977773]], "pbc": [true, true, true], "a"... | 3.504687 | 3.94576 | [
-0.06589948532392528,
-0.11858427880880806,
0.1581496546392538,
0.049440629564198854,
0.055949707509699034,
-0.02037431510424243,
0.11873532085953127,
-0.08951137795081371,
0.006355257263572639,
0.045348579901903927,
-0.014344901145713967,
-0.07822814608950257,
-0.022276666374089753,
-0.04... | [
-0.06364171349292053,
-0.11540884294088316,
0.16011000915366716,
0.044960598840981775,
0.0577600721822321,
-0.01729975542102445,
0.11640321016485855,
-0.09372189890147446,
0.006965324514693373,
0.04549979528182921,
-0.011885775844539648,
-0.08193166729614193,
-0.018684245280880224,
-0.0400... | 6 | 6 | 0.716318 | 2.659914 | 0.696569 | 2.613617 | mattergen | mattergen_base |
mtgn_747408_Sr2Tl1N1 | Sr2 Tl1 N1 | Sr6 Tl3 N3 | R-3m | 166 | 0.000004 | 2025-12-10 05:48:06 | 1,064 | 3.478512 | 3.487916 | 3.829167 | 0.009405 | 0.341251 | 0.350656 | 0.350656 | -15.717576 | 1.37911 | 1.400736 | 0.505789 | -16.071407 | 0.001636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.65438132798596, -0.0009828701375495, 0.7726121064000572], [1.7473705984619021, 3.20965355642725, 0.7715782335678169], [-0.0151788533997795, -0.0078818089367579, 9.154654399689035]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7097124399600134, -0.0016726664213592857, 0.783492657177475], [1.7732235571790713, 3.258643467159266, 0.7824979711399758], [0.023261477562528846, 0.015062702125637237, 9.100732930813535]], "pbc": [true, true, true], "... | 1.095212 | 1.400736 | [
-0.08116899597606538,
-0.060464230362662894,
0.11760840308928908,
-0.09799699046481353,
-0.008910397181338786,
-0.19803554573878146,
-0.012947464202653004,
-0.06732750771194959,
-0.013764974715765337,
-0.02379270891294756,
0.007972140936441035,
-0.07350659472379834,
0.04034307710783788,
0.... | [
-0.08328454658200694,
-0.058332118759780116,
0.11761493950946138,
-0.09938638225939553,
-0.006165399970050399,
-0.19808557561159257,
-0.012925946257529554,
-0.06850234111730384,
-0.013970917788786768,
-0.023411293408308775,
0.008397361659223977,
-0.07066856163133031,
0.03994305048054843,
0... | 6 | 6 | 0.713326 | 3.151173 | 0.762194 | 3.197408 | mattergen | mattergen_base finetuned on dn (NOEMD) |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.