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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_985391_Na2Cr2Te4 | Na2 Cr2 Te4 | Na2 Cr2 Te4 | P6_3/mmc | 194 | 0.002797 | 2025-12-13 17:20:27 | 1,064 | 2.872373 | 2.874211 | 2.848071 | 0.001837 | 0.02614 | 0.024303 | 0.02614 | -35.235926 | 4.014589 | 4.018008 | 0.48115 | -38.301575 | 0.010553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.741322130843379, 0.0119792892178081, -0.0077526098401122], [-1.8836672841513324, 3.233888183373536, -0.0047073812268042], [0.0320946060176785, 0.0432274702000365, 15.450849922697165]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.082108790182121, 0.015308492181553633, -0.0074332113031213825], [-2.053312871983129, 3.528936762216471, -0.004939144400710141], [0.03548613403934021, 0.04562273456513279, 14.842514582977536]], "pbc": [true, true, true... | 2.837916 | 4.018008 | [
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0.0335151... | [
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0.0412481... | 6 | 6 | 1.451071 | 0.284982 | 2.107439 | 0.527037 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_763901_Sr2Ag2Sb2F2 | Sr2 Ag2 Sb2 F2 | Sr2 Ag2 Sb2 F2 | P4/nmm | 129 | null | 2025-12-13 18:22:47 | 1,064 | 2.04354 | 2.045003 | 3.102008 | 0.001463 | 1.057004 | 1.058468 | 1.058468 | -34.001783 | 1.103746 | 1.103421 | 1.170919 | -34.556747 | 0.008457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2167888139575975, -0.0004244774433179, -0.0008815660662147], [0.0002775010426006, 4.21692136306106, 9.06023030287e-05], [0.0014235770533468, 0.0010671962252898, 9.936348863481639]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.26346872782548, -0.0003808828367631228, -0.00076796310067528], [0.0003288677390081397, 4.263999110755996, -0.00019460334656435984], [0.0017645851516779171, 0.0003875144997775482, 10.177873531014576]], "pbc": [true, tr... | 1.126029 | 1.170919 | [
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-0.006... | 6 | 6 | 0.158814 | 0.189857 | 0.166404 | 0.197117 | mattergen | mattergen_base |
mtgn_3531135_Na2Ga2Te4 | Na2 Ga2 Te4 | Na4 Ga4 Te8 | Cmc2_1 | 36 | 0.000671 | 2025-12-13 17:43:44 | 1,064 | 3.079737 | 2.772792 | 3.311896 | 0.306946 | 0.539104 | 0.232159 | 0.539104 | -25.510933 | 0.4615 | 0.162093 | 0.204098 | -25.847147 | 0.033822 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122601076034242, -0.0004108214545598, -1.042049969143617], [0.0013576270113849, 7.055814409951945, 0.0069314347223533], [-0.0101752897105241, -0.0063670085747269, 8.650561767631261]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.169836172231159, 0.0004690006632505004, -1.052833322186466], [0.0027420926373579865, 7.248617087966317, 0.006362883033538232], [0.021449582369155826, -0.007524398443549373, 8.865954463654147]], "pbc": [true, true, tru... | 0.275897 | 0.4615 | [
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0.020459058... | 1 | 1 | 0.212983 | 0.315091 | 0.235803 | 0.391848 | mattergen | mattergen_base |
mtgn_3385537_Sr2Pd4Pb2 | Sr2 Pd4 Pb2 | Sr2 Pd4 Pb2 | Pmma | 51 | 0.000031 | 2025-12-13 16:21:50 | 1,064 | 3.577702 | 3.734507 | 5.49459 | 0.156805 | 1.760083 | 1.916888 | 1.916888 | -35.665378 | 4.05896 | 3.471663 | 3.334534 | -35.961895 | 0.014304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485260695884624, 0.0035084367129395, -0.0051303285294123], [-0.0054807455558775, 5.739456617329583, -0.0058315787962886], [0.0075243772909402, 0.0056633958930288, 7.129259016430156]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565498753533452, 0.004682171920698607, -0.00399168519926418], [-0.004118759641099788, 5.811599776864991, -0.005106491740531676], [0.009694750470163318, 0.006808263822642774, 7.302837779545437]], "pbc": [true, true, tr... | 3.621719 | 4.05896 | [
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... | 6 | 6 | 0.474987 | 1.763705 | 0.422139 | 1.699767 | mattergen | mattergen_base |
mtgn_1036010_Tl2Sb2S4 | Tl2 Sb2 S4 | Tl2 Sb2 S4 | P1 | 1 | 0.003134 | 2025-12-13 19:31:50 | 1,064 | 3.288441 | 3.108611 | 3.154786 | 0.17983 | 0.046175 | 0.133655 | 0.17983 | -31.849965 | 0.045189 | 0.04428 | 0.094729 | -31.945757 | 0.033388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.01089026738226, -0.0278618702961742, -0.8571963382366606], [-0.0325412964024063, 6.171510180208455, -0.2630182128659292], [-0.1445439791937854, 0.0149963188964493, 6.684685963185499]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.051819112052077, -0.009780329573105113, -0.6540329136147168], [-0.01966087941343158, 6.284123222029831, -0.2413619337165003], [0.07515752900445535, 0.03774889729865401, 6.657850902852236]], "pbc": [true, true, true], ... | 0.061399 | 0.094729 | [
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-0.014... | 6 | 6 | 0.209574 | 0.091746 | 0.206584 | 0.097534 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3332616_Tl2H2F4 | Tl2 H2 F4 | Tl2 H2 F4 | P4/mbm | 127 | -0.000245 | 2025-12-13 18:11:48 | 1,064 | 1.73609 | 1.711581 | 1.711756 | 0.02451 | 0.000175 | 0.024334 | 0.02451 | -32.55388 | 0.003024 | 0.002804 | 0.002804 | -32.912651 | 0.002843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.776304481712032, 0.0002779677295875, 0.0024438926734912], [0.0006557535992482, 5.912428162219748, 0.0013853417177832], [-0.0014117651981718, -0.0003982644309639, 5.911909695946847]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.704410313223804, 6.907879349196965e-05, 0.0024201634089960886], [0.00031093206276953695, 5.953090870092972, 0.003207449462293235], [-0.0014474560253341987, 0.0014119681523375807, 5.95324999287856]], "pbc": [true, true... | 0.002878 | 0.003024 | [
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-0.0... | 6 | 6 | 0.101681 | -0.002792 | 0.102002 | -0.001673 | mattergen | mattergen_base |
mtgn_2886624_H1Pd3O4 | H1 Pd3 O4 | H2 Pd6 O8 | Cm | 8 | 0.00432 | 2025-12-13 17:42:27 | 1,064 | 3.257784 | 3.233308 | 4.683706 | 0.024476 | 1.450398 | 1.425922 | 1.450398 | -42.944558 | 1.360388 | 1.374366 | 1.240727 | -42.772976 | 0.009583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087514168333765, -0.1509083072222309, -0.0881212889152299], [-0.2468569959476033, 4.085287387208235, -0.0942218642014403], [0.0557130380473612, 0.0641071937613455, 5.468738337488605]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1705632349141135, -0.13098791436717078, -0.10227199697620033], [-0.2289270574633281, 4.166973544873742, -0.10806256224144646], [0.03741070684399346, 0.04586665294480077, 5.470681042868432]], "pbc": [true, true, true],... | 1.32516 | 1.374366 | [
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0.02673605... | 6 | 6 | 0.559628 | 0.16832 | 0.592252 | 0.162177 | mattergen | mattergen_base |
mtgn_3604831_Y1Cd1Hg1Au1O4 | Y1 Cd1 Hg1 Au1 O4 | Y1 Cd1 Hg1 Au1 O4 | P2/m | 10 | null | 2025-12-13 16:49:30 | 1,064 | 2.442961 | 2.615838 | 2.455396 | 0.172876 | 0.160442 | 0.012435 | 0.172876 | -42.363181 | 0.012649 | 0.014393 | 0.012992 | -42.461708 | 0.014035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5502937369096332, -0.0007264259463692, -6.97719754792e-05], [0.0027288808422635, 6.298426979234883, -1.8253062874187367], [0.0004795491219979, -0.0804090351066243, 5.964253683964453]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5822757717572853, -0.0014203869979810095, -0.00025264682391073736], [0.0016161401779550783, 6.267601484130057, -1.7604204214867698], [0.00020419443045035759, 0.012377598121782605, 6.073778086216236]], "pbc": [true, tr... | 0.013344 | 0.014393 | [
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mtgn_1321103_Tl2Ga2S4 | Tl2 Ga2 S4 | Tl4 Ga4 S8 | C2/m | 12 | 0.00331 | 2025-12-13 16:56:05 | 1,064 | 2.798771 | 2.895222 | 2.720371 | 0.096451 | 0.174852 | 0.0784 | 0.174852 | -31.553766 | 0.02276 | 0.020275 | 0.017773 | -32.18795 | 0.0303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.779620985998844, -0.0019212530442514, -0.0032179273920479], [-1.8878701724801363, 7.770101891472366, -3.3689396213610943], [0.0046054294380457, -0.0612783549729237, 7.102531614830988]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7696298302852553, -0.0025529968387862103, -0.002608651888794268], [-1.8846933116341844, 7.690750933524271, -3.3027100428221754], [0.005833680785065954, 0.026721276693975726, 7.164087367335612]], "pbc": [true, true, tr... | 0.020269 | 0.02276 | [
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-0.016... | 6 | 6 | 0.08192 | 0.012095 | 0.081685 | 0.010542 | mattergen | mattergen_base |
mtgn_3494967_Cs2Br6 | Cs2 Br6 | Cs2 Br6 | P2/c | 13 | 0.000372 | 2025-12-13 17:44:40 | 1,064 | 2.636711 | 2.720483 | 1.635638 | 0.083772 | 1.084845 | 1.001073 | 1.084845 | -19.314933 | 0.051409 | 0.055909 | 0.003454 | -19.325563 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.762488161102185, -0.0280350441781971, 0.5404473681062144], [0.0677835999115041, 6.432617967818685, 0.077694344073222], [0.3987175499676751, 0.0038960009387584, 10.577697504623869]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6009131730647725, 0.24048379104613532, 0.26701782278137604], [0.3352397829726129, 7.315717855064705, 0.17028673583360654], [-0.0591811518497696, 0.1888059695591269, 10.261993773156872]], "pbc": [true, true, true], "a"... | 0.036924 | 0.055909 | [
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-0.0260... | 6 | 6 | 0.736307 | -0.049036 | 0.872535 | -0.051968 | mattergen | mattergen_base |
mtgn_3327534_Cs3In1Br4 | Cs3 In1 Br4 | Cs9 In3 Br12 | R3m | 160 | -0.000085 | 2025-12-13 18:32:31 | 1,064 | 1.835027 | 1.8353 | 1.835327 | 0.000272 | 0.000027 | 0.0003 | 0.0003 | -23.893694 | 0.004932 | 0.004931 | 0.004931 | -24.033943 | 0.019936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.246619942236862, -0.0539627360449937, 0.0745411532197776], [-0.1074905472301004, 7.248437434237119, 0.080684187119971], [0.0870713360884428, 0.0857435780535595, 7.2514040834855935]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.274928235066261, -0.027405014117850596, 0.030389085084391455], [-0.08112313924042416, 7.279729125718833, 0.03560862701723009], [0.04302293111104264, 0.040492331214534105, 7.285376393892534]], "pbc": [true, true, true]... | 0.004931 | 0.004932 | [
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-0.09... | 6 | 6 | 0.060394 | 0.043479 | 0.056649 | 0.043774 | mattergen | mattergen_base |
mtgn_3151149_Hg7Cl1 | Hg7 Cl1 | Hg14 Cl2 | C2/m | 12 | 0.001213 | 2025-12-13 19:24:05 | 1,064 | 4.680046 | 4.450858 | 5.043128 | 0.229188 | 0.59227 | 0.363083 | 0.59227 | -3.771375 | 1.639033 | 2.178288 | 2.261602 | -4.883619 | 0.009159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.587574022624285, -0.0344731394385309, 2.4110130027239496], [1.7123205346509918, 5.395705700419989, 3.5663444788302723], [0.1855874417840212, -0.0184049502065686, 7.278678297591456]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.743546756856356, 0.023483456931643477, 2.4759970567197827], [1.7726919420293885, 5.652166041410603, 3.7648711371756534], [0.13410758325137717, 0.05055294650128061, 7.606241721699531]], "pbc": [true, true, true], "a": ... | 2.026308 | 2.261602 | [
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0.00004496... | 6 | 6 | 0.510427 | 0.340064 | 0.527146 | 0.480907 | mattergen | mattergen_base |
mtgn_3542013_Tl1Ga1Ag2O4 | Tl1 Ga1 Ag2 O4 | Tl2 Ga2 Ag4 O8 | C2/m | 12 | null | 2025-12-13 16:52:55 | 1,064 | 2.873304 | 2.85474 | 2.647681 | 0.018564 | 0.207059 | 0.225623 | 0.225623 | -36.963403 | 0.171388 | 0.076417 | 0.064925 | -37.418167 | 0.012109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0913174789164057, -2.7080710851e-06, -0.7895695395797182], [-0.1867077522686691, 5.704817660964674, -0.7340742026879759], [0.0397246643757465, 0.0466981159701486, 6.5982216595270335]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1210615355514517, -0.00045641244450793286, -0.7975112999314926], [-0.18982775721454184, 5.682455855477175, -0.7433666248564532], [0.0285765680445917, 0.03821254098924464, 6.619448083112388]], "pbc": [true, true, true]... | 0.104243 | 0.171388 | [
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-... | 6 | 6 | 0.440601 | 0.15224 | 0.432677 | 0.153044 | mattergen | mattergen_base |
mtgn_1309432_Te4Ir1Pt1I2 | Te4 Ir1 Pt1 I2 | Te8 Ir2 Pt2 I4 | C2/m | 12 | null | 2025-12-13 18:56:29 | 1,064 | 3.586491 | 4.261651 | 4.285803 | 0.67516 | 0.024153 | 0.699312 | 0.699312 | -32.437576 | 3.514828 | 3.665974 | 2.474997 | -32.578785 | 0.004861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9523890414875487, 0.0205266561723985, 0.9498128624165398], [0.2070728672139521, 6.935733065195864, -1.044169015836402], [0.0649521788248076, 0.0304495282693678, 8.025911668741571]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.969246900881279, 0.02951693724051225, 0.9547002082556308], [0.22403261110448847, 6.949170650644731, -1.0511596528465053], [0.04478165817927068, 0.04242729038880653, 8.152356571153767]], "pbc": [true, true, true], "a":... | 3.2186 | 3.665974 | [
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0.1579022550... | 6 | 6 | 2.74108 | 0.969736 | 2.689089 | 1.012262 | mattergen | mattergen_base |
mtgn_3462901_Cs3Ir1O4 | Cs3 Ir1 O4 | Cs6 Ir2 O8 | C2/m | 12 | 0.005916 | 2025-12-13 18:26:01 | 1,064 | 1.859119 | 2.589608 | 2.445411 | 0.730489 | 0.144196 | 0.586293 | 0.730489 | -40.155817 | 0.048195 | 0.040856 | 0.040464 | -40.393539 | 0.008324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.260092828380572, 0.0990605217229972, 2.5472844021610346], [1.7640098313132346, 5.663135706536928, 3.1944021672388225], [-0.1228750814881343, 0.1643976754155303, 6.604646888727681]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.310248412193556, 0.1439805776837614, 2.537704942661093], [1.8269243708671679, 5.767165137050718, 3.182668702967756], [-0.1542101717661435, 0.13877877075329756, 6.6463738014605696]], "pbc": [true, true, true], "a": 5.8... | 0.043171 | 0.048195 | [
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-0.089... | 6 | 6 | 0.87189 | 0.093764 | 0.848172 | 0.084996 | mattergen | mattergen_base |
mtgn_740195_Rb2Hg2Sb4 | Rb2 Hg2 Sb4 | Rb4 Hg4 Sb8 | C2/m | 12 | 0.003942 | 2025-12-13 17:06:48 | 1,064 | 3.29222 | 4.45425 | 4.68493 | 1.162031 | 0.23068 | 1.392711 | 1.392711 | -20.719267 | 0.799506 | 1.622574 | 1.846719 | -20.966885 | 0.027804 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634252940632386, 0.0015937759909649, 0.0062189846825186], [-2.3213336850515436, 6.03946258770299, -1.4793745702425627], [-0.0023335037083955, 0.0145765468728181, 9.833135227725823]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841231804317893, 0.0010683449700726443, 0.002145855268452381], [-2.424366217964057, 6.007753070091662, -1.5115916983958255], [-0.011097882251108575, -0.03141715237274994, 9.875422953782946]], "pbc": [true, true, true]... | 1.422933 | 1.846719 | [
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-0.01194... | 1 | 1 | 2.14978 | 1.118964 | 2.01376 | 1.107791 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3641129_Li2Si1Sn1S4 | Li2 Si1 Sn1 S4 | Li2 Si1 Sn1 S4 | P1 | 1 | 0.00351 | 2025-12-13 17:08:55 | 1,064 | 2.496886 | 2.66106 | 2.59592 | 0.164173 | 0.065139 | 0.099034 | 0.164173 | -36.527408 | 0.011875 | 0.015426 | 0.014176 | -36.700119 | 0.033308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.361652256509188, 0.1012531235674214, 3.327876446095105], [-0.4595716324887127, 5.408175242577898, 2.8863099690968936], [0.0397135240942954, -0.0237630139588816, 6.164996220483899]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.516880345176109, 0.02591247200767508, 3.334133916694364], [-0.6237625733674865, 5.680740907409269, 3.012300919592557], [0.03266160538839881, 0.10069999737923359, 6.19146280136443]], "pbc": [true, true, true], "a": 6.4... | 0.013826 | 0.015426 | [
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0.0207... | 6 | 6 | 0.083066 | 0.024414 | 0.094798 | 0.04399 | mattergen | mattergen_base |
mtgn_3472320_Al1Hg2Br5 | Al1 Hg2 Br5 | Al1 Hg2 Br5 | P1 | 1 | -0.00241 | 2025-12-13 18:04:43 | 1,064 | 2.180682 | 2.549427 | 2.21532 | 0.368746 | 0.334108 | 0.034638 | 0.368746 | -18.397245 | 0.013161 | 0.03287 | 0.015573 | -18.945953 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8218146101899615, 0.3765563301938215, 1.335619939255446], [2.282289613534888, 6.185082635328638, 2.7211995747073683], [0.1350537509769049, 0.4785005821198584, 6.958230098062748]], "pbc": [true, true, true], "a": 6.961... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8039076125003675, -0.12394596315826639, 1.3202735925094287], [1.872951331546435, 7.306763312529639, 2.1746183492201765], [0.1197098074317881, -0.06770314567641221, 6.939270427481841]], "pbc": [true, true, true], "a": ... | 0.020535 | 0.03287 | [
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0.0261... | 6 | 6 | 0.127821 | 0.002693 | 0.12723 | 0.024425 | mattergen | mattergen_base |
mtgn_2927882_Na2Ga1Bi1O4 | Na2 Ga1 Bi1 O4 | Na4 Ga2 Bi2 O8 | I-4 | 82 | 0.009754 | 2025-12-13 17:42:56 | 1,064 | 2.160349 | 2.177344 | 2.160395 | 0.016995 | 0.016949 | 0.000046 | 0.016995 | -41.710961 | 0.010369 | 0.011321 | 0.010392 | -41.727398 | 0.011558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2789747804493405, 0.0014789557166589, -0.0036779614519009], [-2.6443610257842023, 4.552861713947328, -2.6384343926363836], [0.0057781686721007, 0.0010604088600345, 5.2799106857812355]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.204356782635542, 0.0016935816084273064, -0.0038634462921124557], [-2.6067193326797127, 4.829365924538597, -2.5991312686854493], [0.005455671600945517, 0.0013435481754429143, 5.201842006145729]], "pbc": [true, true, tr... | 0.010694 | 0.011321 | [
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-0.07... | 0 | 0 | 0.041678 | 0.01506 | 0.033803 | -0.012383 | mattergen | mattergen_base |
mtgn_612625_Y2Br6 | Y2 Br6 | Y2 Br6 | P-31m | 162 | 0.000002 | 2025-12-13 17:14:10 | 1,064 | 2.026529 | 2.026874 | 1.984015 | 0.000345 | 0.042859 | 0.042514 | 0.042859 | -38.015999 | 0.004367 | 0.004366 | 0.003906 | -38.04327 | 0.03641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.0728579033238805, -0.0036914274388277, -0.0092651245512695], [-3.5369683524934756, 6.119575319936826, 0.0119881306103342], [-0.0065004847961718, 0.0300299196370662, 6.449689402265255]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.241290133412345, -0.0038934900111869514, 0.0010588596422382145], [-3.6213008140188783, 6.270043968335181, -0.014157425572924452], [0.0034900858553756154, 0.004757079448033007, 6.968116857949366]], "pbc": [true, true, ... | 0.004213 | 0.004367 | [
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0.007402... | 6 | 6 | 0.050815 | -0.023711 | 0.051355 | -0.016844 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1314567_Na2In1Re1N4 | Na2 In1 Re1 N4 | Na4 In2 Re2 N8 | I-4 | 82 | 0.003913 | 2025-12-13 19:32:53 | 1,064 | 2.631543 | 2.631746 | 2.646329 | 0.000203 | 0.014583 | 0.014785 | 0.014785 | -52.115379 | 0.02489 | 0.024223 | 0.023561 | -52.538826 | 0.011144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712624318520169, 0.001611441276121, -2.3741539054136034], [-1.1959105777754944, 4.559381997602449, -2.3711304050859723], [0.0053205972705412, 0.0042367102773247, 5.87705930804819]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.716650556531294, 0.002107802230719168, -2.3760736020969873], [-1.196514423150077, 4.562135262658743, -2.3731693784973276], [0.04191538673936326, 0.05147494859800417, 5.954470511879897]], "pbc": [true, true, true], "a"... | 0.024225 | 0.02489 | [
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-0.06... | 6 | 6 | 0.360385 | 0.16656 | 0.372712 | 0.142947 | mattergen | mattergen_base |
mtgn_1379531_Na2In1As1S4 | Na2 In1 As1 S4 | Na2 In1 As1 S4 | P2/m | 10 | 0.006644 | 2025-12-13 19:37:30 | 1,064 | 3.426072 | 3.289149 | 2.995771 | 0.136922 | 0.293378 | 0.4303 | 0.4303 | -31.956535 | 0.036967 | 0.03469 | 0.02113 | -32.00391 | 0.007434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7874966230321445, 2.29786100788e-05, -0.0008271102172795], [-0.0019394230690798, 6.215299250854637, -2.0571727841399836], [0.0012895281589386, -0.0129320155493073, 6.95175144873613]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.836214857839755, 0.0004578631630568985, -0.0007179294500444563], [-0.0013135244844787706, 6.313131494697428, -2.0642697210359326], [0.0015218916067944845, 0.0029748788965415504, 7.024223388076223]], "pbc": [true, true... | 0.030929 | 0.036967 | [
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... | 6 | 6 | 0.165106 | 0.163017 | 0.171948 | 0.197888 | mattergen | mattergen_base |
mtgn_860588_Ba4Pb1I3 | Ba4 Pb1 I3 | Ba8 Pb2 I6 | Cmmm | 65 | 0.002773 | 2025-12-13 17:17:59 | 1,064 | 2.700092 | 3.123366 | 3.211956 | 0.423274 | 0.088589 | 0.511864 | 0.511864 | -25.434158 | 0.926228 | 1.176103 | 1.271126 | -25.843363 | 0.006405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.102117396047537, -0.0029082251780592, 0.0021170069217694], [0.001808915916881, 8.146763758618693, -2.928488974330506], [-0.0022509236900538, -0.0341237239837134, 8.663771733477397]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.938092587690335, -0.001366468418251928, 0.0018822976094030133], [0.004518825771819251, 8.476040523914207, -2.8132321586256883], [-0.0024912287366864122, 0.18163976220162367, 8.92751921510734]], "pbc": [true, true, tru... | 1.124485 | 1.271126 | [
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mtgn_3389869_Zn1Ga1Cu6 | Zn1 Ga1 Cu6 | Zn1 Ga1 Cu6 | P-6m2 | 187 | -0.000007 | 2025-12-13 17:55:29 | 1,064 | 3.014962 | 1.198867 | 1.204279 | 1.816094 | 0.005412 | 1.810682 | 1.816094 | -27.023523 | 0.416888 | 3.537172 | 3.503796 | -29.536375 | 0.001455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172541975882115, 0.0046574937053252, -0.002649786080661], [-0.0065967392222212, 4.436755827661258, -2.5715964992654423], [0.003144857647217, 0.0100534618682821, 5.129183360633291]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237592575500365, 0.0045985099143356755, -0.0026707827324476954], [-0.00684289214306546, 4.499960103120669, -2.607361259422905], [0.003213114735532737, 0.010717234214999906, 5.201416117451131]], "pbc": [true, true, tru... | 2.485952 | 3.537172 | [
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-0.1005753... | 6 | 6 | 0.753238 | 1.817314 | 0.749131 | 1.620996 | mattergen | mattergen_base |
mtgn_785670_Na2Cr2S4 | Na2 Cr2 S4 | Na2 Cr2 S4 | P6_3/mmc | 194 | 0.000441 | 2025-12-13 17:10:34 | 1,064 | 1.794812 | 1.794785 | 2.440724 | 0.000028 | 0.64594 | 0.645912 | 0.64594 | -43.175795 | 2.50015 | 2.50069 | 0.353461 | -45.910149 | 0.008064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3426587119727174, -0.0017928506410303, -0.000829285975876], [-1.670314447792765, 2.8957236560763313, -0.0014215473445587], [0.002654586534517, 0.0069391494315152, 13.324770673253283]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5750034874969145, -0.0015712395121346278, -0.0006211940636270169], [-1.786116580758247, 3.0968408041457103, -0.0016131541451489108], [0.003634201117222231, 0.006960648861547281, 13.205649128483197]], "pbc": [true, tru... | 1.784767 | 2.50069 | [
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0.0404038... | 6 | 6 | 0.144309 | 0.166922 | 0.633125 | 0.182355 | mattergen | mattergen_base |
mtgn_3562760_H3N1O4 | H3 N1 O4 | H3 N1 O4 | P1 | 1 | 0.002117 | 2025-12-13 18:17:27 | 1,064 | 1.401785 | 1.824229 | 1.802889 | 0.422444 | 0.02134 | 0.401104 | 0.422444 | -43.800324 | 0.000499 | 0.003399 | 0.002912 | -43.856098 | 0.040579 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2138897776956035, 0.5410663709032663, 1.0483502543242882], [1.6975163200259573, 4.868577603226605, 0.3280089445629993], [0.738859274382097, -0.1164895116313829, 5.374563069475178]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.456789776002192, 0.5978035447258471, 1.0787343859953131], [1.9064027486313038, 5.00729410804445, 0.2849249804579809], [0.8272820513084967, -0.17086590867569346, 5.455474226898646]], "pbc": [true, true, true], "a": 3.6... | 0.00227 | 0.003399 | [
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mtgn_728822_Cs2Rb1Nb1O4 | Cs2 Rb1 Nb1 O4 | Cs4 Rb2 Nb2 O8 | Imm2 | 44 | 0.002911 | 2025-12-13 16:27:01 | 1,064 | 1.82099 | 1.807984 | 1.811079 | 0.013007 | 0.003095 | 0.009912 | 0.013007 | -50.099563 | 0.002499 | 0.002378 | 0.002402 | -49.477455 | 0.010575 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.905871902647168, 0.0132702223037879, 2.884540123076685], [2.1150301007027847, 5.353575804670654, 3.367144646403494], [0.0147627749542357, 0.0164929448386976, 6.569471794385166]], "pbc": [true, true, true], "a": 6.5726... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9682778214558665, 0.035686302657544286, 2.9184142311357446], [2.150221306091551, 5.4396153617197625, 3.4215954031038205], [0.01820666682268788, 0.03799828596482528, 6.639886246804605]], "pbc": [true, true, true], "a":... | 0.002426 | 0.002499 | [
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-0... | 0 | 0 | 0.076806 | 0.0109 | 0.053803 | 0.003018 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_817173_H2F6 | H2 F6 | H2 F6 | P2_1 | 4 | 0.00057 | 2025-12-13 17:48:18 | 1,064 | 1.374882 | 1.291975 | 1.569046 | 0.082907 | 0.277071 | 0.194164 | 0.277071 | -23.782673 | 0.0012 | 0.00031 | 0.002358 | -24.461674 | 0.018786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.403521589680896, 0.0095082345941519, -0.8231214875236241], [-0.0038814591396483, 4.0221536947521965, 0.0032034519390797], [-0.7573395697735431, 0.017325899132394, 6.098581363061568]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524588692467033, 0.008197373637208712, -0.9554202051108237], [-0.006514778274780205, 4.065440113732154, -0.0034565465000056593], [-0.9745539780693317, 0.007402232963025661, 6.025659549018812]], "pbc": [true, true, tru... | 0.001289 | 0.002358 | [
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-0.190585... | 6 | 6 | 0.419224 | 0.350366 | 0.386506 | 0.310139 | mattergen | dft_band_gap |
mtgn_3052238_Rb2Cd1Ge1O4 | Rb2 Cd1 Ge1 O4 | Rb4 Cd2 Ge2 O8 | I-4 | 82 | -0.000373 | 2025-12-13 19:02:27 | 1,064 | 1.911237 | 1.901506 | 1.896978 | 0.00973 | 0.004528 | 0.014258 | 0.014258 | -39.238064 | 0.004997 | 0.005101 | 0.00514 | -39.682426 | 0.005655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.213891403013227, 0.0278042437439154, -2.6890359952226706], [-3.288485860134623, 4.834476594354792, -0.4936566762025628], [0.0184210619536817, -0.0201961229594341, 5.866564467741262]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.231838217501767, -0.03378098283737087, -2.745755566867659], [-3.3155748711915622, 4.871579577535776, -0.4235562434064779], [-0.02413111759115431, 0.039884342815165966, 5.907828911276947]], "pbc": [true, true, true], "... | 0.005079 | 0.00514 | [
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-0.... | 0 | 0 | -0.006018 | -0.05116 | -0.007643 | -0.056266 | mattergen | mattergen_base |
mtgn_779201_Rb2Cd1Si1S4 | Rb2 Cd1 Si1 S4 | Rb4 Cd2 Si2 S8 | I-42m | 121 | 0.007789 | 2025-12-13 18:57:38 | 1,064 | 2.184063 | 2.279417 | 2.206521 | 0.095354 | 0.072896 | 0.022458 | 0.095354 | -32.129807 | 0.005746 | 0.006624 | 0.00596 | -32.372116 | 0.006472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.338632675779682, -0.0076734233678365, -1.6584520352507814], [-3.773024712563363, 5.089992468279489, -1.663892554030497], [-0.0007970687886276, 0.0077334156341212, 6.551218665824794]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.411343989320889, 0.006945999056666332, -1.684396390592491], [-3.804039739419603, 5.152781528118433, -1.688162583411842], [-0.008245052720319135, -0.004733461909976919, 6.62522844878053]], "pbc": [true, true, true], "a... | 0.00611 | 0.006624 | [
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... | 6 | 6 | 0.184898 | 0.085419 | 0.183554 | 0.082037 | mattergen | mattergen_base |
mtgn_3340586_Ce2Mg1Cd1Sb4 | Ce2 Mg1 Cd1 Sb4 | Ce2 Mg1 Cd1 Sb4 | P-4m2 | 115 | null | 2025-12-13 17:39:51 | 1,064 | 5.144869 | 5.148139 | 4.262745 | 0.00327 | 0.885394 | 0.882123 | 0.885394 | -35.486051 | 4.794087 | 4.794917 | 3.239274 | -35.96032 | 0.005337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.355250214892988, -0.0008355737938993, 0.0016454846421897], [0.000842944882614, 4.358145699369679, -0.0009458408050456], [0.0120535125406962, -0.0026028181269824, 10.832617005303014]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455575043061233, -0.0005199201412614846, -0.002064809316116235], [0.0011974009132437546, 4.4571705157530435, -0.0001185186594538657], [0.0029889422281026818, -0.0005694576415852005, 10.796960755792107]], "pbc": [true,... | 4.276093 | 4.794917 | [
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0.0389021... | 6 | 6 | 0.208827 | 1.167801 | 0.195885 | 1.156149 | mattergen | mattergen_base |
mtgn_571841_Na2Hg1Ge1Te4 | Na2 Hg1 Ge1 Te4 | Na4 Hg2 Ge2 Te8 | I-42m | 121 | 0.00332 | 2025-12-13 16:29:10 | 1,064 | 3.929184 | 4.567746 | 4.119682 | 0.638562 | 0.448064 | 0.190498 | 0.638562 | -23.104494 | 0.640693 | 0.839944 | 0.705394 | -23.377562 | 0.014384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5301885811694635, 0.0152221663604351, -1.8571054623468954], [-3.7125925042233123, 5.369748678323383, -1.846423491755259], [-0.0172146311133221, -0.0244686743954896, 6.784023935258118]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.650177274273052, 0.043878985937605794, -1.9049932242264076], [-3.7569122127164203, 5.478173410423051, -1.8918995813555197], [-0.03192587502909897, -0.049665730061725796, 6.908452629119577]], "pbc": [true, true, true],... | 0.728677 | 0.839944 | [
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mtgn_3526649_Na2Mg1Sn1O4 | Na2 Mg1 Sn1 O4 | Na4 Mg2 Sn2 O8 | I-4m2 | 119 | null | 2025-12-13 18:37:01 | 1,064 | 2.020557 | 2.022733 | 2.042631 | 0.002176 | 0.019898 | 0.022074 | 0.022074 | -43.051886 | 0.006978 | 0.006897 | 0.006438 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.056397145737048, -0.0004689661698831, -1.7482116192720334], [-0.7522275683012055, 3.9862036942075347, -1.7474157785946842], [-0.0212570907812313, -0.0266495440856448, 5.531375587606677]], "pbc": [true, true, true], "a... | null | 0.006771 | 0.006978 | null | [
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mtgn_3531665_Ce2Hf1Ta1N4 | Ce2 Hf1 Ta1 N4 | Ce2 Hf1 Ta1 N4 | P2/m | 10 | -0.000239 | 2025-12-13 19:13:23 | 1,064 | 3.785676 | 3.18235 | 2.95068 | 0.603326 | 0.23167 | 0.834996 | 0.834996 | -79.319471 | 2.803594 | 2.963722 | 2.539432 | -79.173637 | 0.003826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.230753140750453, 0.0009531934432961, 0.0002890323103715], [-0.0013419250062682, 5.335501122094591, -1.7603503706972508], [-0.0004823201329964, 0.0079531453356814, 5.958985712401219]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.285351084972078, 0.0009988185152795758, 0.0002741727184638326], [-0.0012985131575297174, 5.401093604411711, -1.7874970129575785], [-0.0005090120819486551, -0.02622522650741986, 5.9469607166079275]], "pbc": [true, true... | 2.768916 | 2.963722 | [
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0.1414594905... | 6 | 6 | 0.509071 | 3.048146 | 0.545904 | 3.126833 | mattergen | mattergen_base |
mtgn_2933392_Sr2P2Ir2Rh2 | Sr2 P2 Ir2 Rh2 | Sr4 P4 Ir4 Rh4 | Cmcm | 63 | -0.001025 | 2025-12-13 19:23:42 | 1,064 | 4.074884 | 4.526695 | 5.691101 | 0.451812 | 1.164406 | 1.616218 | 1.616218 | -52.236304 | 1.789155 | 3.757708 | 4.101552 | -52.595459 | 0.006862 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075828394421442, -0.0023560905215742, -1.0015708563267798], [0.0028875458491733, 4.003414916973666, 0.0022640497167012], [0.0353502659691989, -0.0064026183815492, 8.927482293628533]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1284373941222405, -0.0023891631181759353, -1.015185207409345], [0.0030204896931115177, 4.089757609627386, 0.00261638008567529], [0.017309627264805363, -0.005762798383119776, 8.973552178222347]], "pbc": [true, true, tr... | 3.216139 | 4.101552 | [
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0.0459510... | 6 | 6 | 1.168608 | 0.159836 | 1.088506 | 0.161192 | mattergen | mattergen_base |
mtgn_1325631_Hg2B1F5 | Hg2 B1 F5 | Hg4 B2 F10 | Imm2 | 44 | -0.000612 | 2025-12-13 16:31:24 | 1,064 | 1.957417 | 2.061681 | 1.65321 | 0.104264 | 0.408471 | 0.304207 | 0.408471 | -32.442091 | 0.008991 | 0.011277 | 0.001815 | -33.047821 | 0.065422 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.950710239570054, -0.0152640537518883, 2.764355971949716], [0.832697865285565, 4.867943626340078, 2.7780992589696956], [0.0897688698536938, 0.063699651149183, 5.755699505874202]], "pbc": [true, true, true], "a": 5.6702... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.523400941666667, 0.3214448580442063, 2.6619070956890476], [1.2614017718028228, 5.338932527201744, 2.673632757458221], [0.05235196413776058, 0.029132832114639996, 5.631967322483343]], "pbc": [true, true, true], "a": 6.... | 0.007361 | 0.011277 | [
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mtgn_2926898_Li4Sc2Pt2 | Li4 Sc2 Pt2 | Li8 Sc4 Pt4 | Cmcm | 63 | -0.001137 | 2025-12-13 17:10:46 | 1,064 | 4.461795 | 4.46407 | 4.96373 | 0.002275 | 0.49966 | 0.501935 | 0.501935 | -37.090569 | 3.006895 | 2.196616 | 4.754358 | -37.37606 | 0.023844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7691578657373808, 0.007715763022971, -0.7152192934906707], [0.0083076416915701, 3.72344686523332, -0.003208477773805], [0.0425222719111289, -0.0029760215214336, 9.48619666582138]], "pbc": [true, true, true], "a": 3.83... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.768248529102138, -0.0006458076623137382, -0.7537282086620187], [0.0005056312543320481, 3.8222790952335237, -0.0007797551033469938], [0.03336356237189742, 0.003252473575805268, 9.952016379458016]], "pbc": [true, true, ... | 3.31929 | 4.754358 | [
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mtgn_762841_Rb2Cd1Si1O4 | Rb2 Cd1 Si1 O4 | Rb4 Cd2 Si2 O8 | I-4 | 82 | 0.001003 | 2025-12-13 18:56:17 | 1,064 | 1.805411 | 1.799307 | 1.794828 | 0.006103 | 0.00448 | 0.010583 | 0.010583 | -43.641129 | 0.002714 | 0.002695 | 0.002674 | -43.835964 | 0.004865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.128426765568259, 0.0063533965064849, -3.0354075246555206], [-1.8054130268057877, 4.799581029024045, -3.0362710474005694], [-0.0477264524704677, -0.066969987854541, 5.767573258499403]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.116362375501284, 0.00710727926284356, -3.0257899685683136], [-1.801105608005538, 4.789148358368458, -3.027762368517146], [-0.0054557869172581356, -0.007146437345877983, 5.820646902418151]], "pbc": [true, true, true], ... | 0.002695 | 0.002714 | [
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mtgn_774877_Hg2H2F4 | Hg2 H2 F4 | Hg4 H4 F8 | C2/m | 12 | 0.000552 | 2025-12-13 19:05:40 | 1,064 | 2.140862 | 1.723951 | 2.141686 | 0.416911 | 0.417734 | 0.000824 | 0.417734 | -25.359602 | 0.017026 | 0.002813 | 0.010833 | -25.981419 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6326631914686818, 0.1464828811361583, 1.0447173998512633], [-0.6019691801836504, 4.49692186660066, 1.4687148714497626], [-0.4551854717344126, 0.0024518833456891, 7.547620439121728]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.188354454130637, 0.2540888878982563, 0.9503088112982871], [-0.5997306524487798, 4.503614364632992, 1.4718726176223735], [-0.6665096658455052, 0.0456657553371749, 7.344631177108353]], "pbc": [true, true, true], "a": 4.... | 0.010224 | 0.017026 | [
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mtgn_3261723_Li2Ti1Cd1S4 | Li2 Ti1 Cd1 S4 | Li4 Ti2 Cd2 S8 | I-4 | 82 | null | 2025-12-13 16:20:44 | 1,064 | 2.646594 | 2.651201 | 2.67767 | 0.004607 | 0.026469 | 0.031076 | 0.031076 | -37.716736 | 0.019006 | 0.019218 | 0.020428 | -38.201645 | 0.009626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.086674102551191, -0.0041291089376305, -2.3263490170686496], [-1.0612361888370125, 4.971180445965863, -2.333718250655316], [0.0121603553843819, 0.0258973603197731, 6.7539555123755965]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.172373778713275, -0.0035085872965807665, -2.3649540456466625], [-1.0792773881348896, 5.055836235005514, -2.374275270663623], [0.014604773034561178, 0.026628466741509305, 6.870927787765228]], "pbc": [true, true, true],... | 0.01955 | 0.020428 | [
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mtgn_681812_Li2Ti1Be1S4 | Li2 Ti1 Be1 S4 | Li4 Ti2 Be2 S8 | I-4 | 82 | null | 2025-12-13 16:21:12 | 1,064 | 2.676799 | 2.683834 | 2.716688 | 0.007034 | 0.032855 | 0.039889 | 0.039889 | -41.347248 | 0.018847 | 0.01904 | 0.019877 | -41.734924 | 0.010053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.893419116702972, -0.0012134763562517, -2.35719217586461], [-1.134898780441469, 4.758019015430033, -2.358981015819494], [0.0427829918911008, 0.0571731001327275, 6.346139972021848]], "pbc": [true, true, true], "a": 5.43... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.943796572381566, -0.0004654491369570866, -2.380230840187782], [-1.145772405287034, 4.805547122215366, -2.381890005208339], [0.06365803533940667, 0.08383403643662014, 6.450546628976243]], "pbc": [true, true, true], "a"... | 0.019255 | 0.019877 | [
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0.00464... | 6 | 6 | 0.054383 | -0.015671 | 0.056917 | -0.006761 | mattergen | mattergen_base |
mtgn_3518210_Na2Mg1Ge1Te4 | Na2 Mg1 Ge1 Te4 | Na4 Mg2 Ge2 Te8 | I-42m | 121 | null | 2025-12-13 18:48:51 | 1,064 | 3.42344 | 3.626484 | 3.481273 | 0.203044 | 0.145211 | 0.057833 | 0.203044 | -25.959658 | 0.156655 | 0.134111 | 0.150879 | -26.132021 | 0.005153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.504684040165535, -0.0008663312248534, -1.8127887895678148], [-3.71215355686904, 5.343542952524459, -1.823518521657778], [-0.0126826911320498, -0.0308019170460806, 6.753155344299647]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5678091075145675, -0.04048280483713304, -1.8090287304471848], [-3.779679916068592, 5.379819159740102, -1.816011864892447], [0.006581891564985394, 0.010743226932070292, 6.80803995204837]], "pbc": [true, true, true], "a... | 0.147215 | 0.156655 | [
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mtgn_3606357_Cs2Al1Tl1O4 | Cs2 Al1 Tl1 O4 | Cs4 Al2 Tl2 O8 | I-4 | 82 | null | 2025-12-13 16:38:54 | 1,064 | 2.278359 | 2.263787 | 2.256001 | 0.014572 | 0.007787 | 0.022359 | 0.022359 | -40.739435 | 0.022845 | 0.023081 | 0.023205 | -41.100201 | 0.020201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.33097048608763, 0.0597129568099326, -2.8355322650385766], [-3.4212245263551435, 4.964629722485136, -0.3761979977071648], [0.0483919532247637, -0.0595602598191371, 6.040195429736809]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.328575840418235, 0.028529613011288653, -2.8594064461138085], [-3.427372748488902, 4.973112093801408, -0.33904586479824067], [0.02684718589040103, -0.028575198790378953, 6.0505853000162055]], "pbc": [true, true, true],... | 0.023044 | 0.023205 | [
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mtgn_3348611_Rb2Cr1Si1O4 | Rb2 Cr1 Si1 O4 | Rb4 Cr2 Si2 O8 | I-4 | 82 | null | 2025-12-13 19:10:27 | 1,064 | 0.826953 | 0.972048 | 0.983067 | 0.145095 | 0.011019 | 0.156114 | 0.156114 | -50.21047 | 0.885298 | 0.837304 | 0.834938 | -51.308479 | 0.026831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.988655898881154, 0.0499436284999098, -2.293949308025926], [-2.947256592008207, 4.543248747060645, -0.9020789431557732], [0.0379072343055943, -0.058877068535479, 5.490329502039394]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.066398368706193, 0.04782311051156043, -2.331764069002008], [-2.9931086985888142, 4.6159996521993385, -0.911019490573771], [0.03602955413568888, -0.05530388190233785, 5.575490238937675]], "pbc": [true, true, true], "a"... | 0.852513 | 0.885298 | [
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mtgn_1303824_Cs2Ag3Te3 | Cs2 Ag3 Te3 | Cs4 Ag6 Te6 | Cm | 8 | 0.001451 | 2025-12-13 18:36:23 | 1,064 | 1.900493 | 2.719959 | 2.777384 | 0.819466 | 0.057424 | 0.876891 | 0.876891 | -23.227938 | 0.829864 | 0.172852 | 0.400449 | -23.763979 | 0.018905 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409946782023076, -0.0016873136759457, 1.1019776983204739], [1.6054208669086871, 6.996372597083297, 2.954860919296244], [-0.1695441464161679, 0.0032459959926729, 10.040669491651462]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.682590011221663, -0.0006364761586818234, 1.1701735235991217], [1.7459274593038725, 6.81535831352735, 2.979629040779091], [-0.019057490442719437, 0.010019010652823299, 10.017889787856205]], "pbc": [true, true, true], "... | 0.467721 | 0.829864 | [
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mtgn_2862532_Na1H3F4 | Na1 H3 F4 | Na2 H6 F8 | C2 | 5 | -0.001123 | 2025-12-13 18:02:55 | 1,064 | 1.342721 | 1.303265 | 1.316587 | 0.039456 | 0.013321 | 0.026135 | 0.039456 | -34.162096 | 0.000335 | 0.000269 | 0.000304 | -34.443077 | 0.011508 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.944285225523798, -1.19230228597e-05, 1.7471913230819647], [-1.5593297068533862, 4.029863310908167, -0.0674426339892025], [0.0563667534803351, -0.0857100756684453, 4.316830801414128]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.975945226813656, 0.02154877408012163, 1.7471648215354372], [-1.5803795147138777, 4.1446880584856896, 0.013609604054982603], [0.014222901532278046, -0.015943324791341203, 4.435981250560999]], "pbc": [true, true, true],... | 0.000303 | 0.000335 | [
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mtgn_756058_Ba1Na1Sr1Pd1O4 | Ba1 Na1 Sr1 Pd1 O4 | Ba2 Na2 Sr2 Pd2 O8 | I-4m2 | 119 | null | 2025-12-13 16:39:01 | 1,064 | 2.298734 | 2.177019 | 2.187392 | 0.121715 | 0.010373 | 0.111342 | 0.121715 | -44.275064 | 1.338498 | 1.070845 | 1.091871 | -44.218807 | 0.002129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.019682050245773, -0.0150583781286449, -2.226555515264206], [-2.891127292256127, 4.552523156174385, -1.0305530831243173], [-0.0124149464510696, 0.0101627545003465, 5.490174519370617]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.081989560410576, -0.021347889847592158, -2.258254471054931], [-2.9290293510707612, 4.611226855090092, -1.0373037813515085], [-0.01590140208052136, 0.016030486626145753, 5.560812087307232]], "pbc": [true, true, true], ... | 1.167071 | 1.338498 | [
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mtgn_663276_Tl3In1Te4 | Tl3 In1 Te4 | Tl6 In2 Te8 | I-42m | 121 | 0.001963 | 2025-12-13 16:31:19 | 1,064 | 4.353393 | 4.634717 | 4.427801 | 0.281324 | 0.206916 | 0.074408 | 0.281324 | -24.022343 | 1.180056 | 1.002747 | 1.128946 | -24.47908 | 0.007136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.941324709462692, 0.0173963745531493, -1.9199743670950173], [-2.9283918436958545, 5.650308771656896, -3.37137010632658], [0.0085696582094238, -0.011864757442537, 7.2032596138701726]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.902131416513205, 0.026003253403409563, -1.9028044000612712], [-2.9101088409774527, 5.61201882751567, -3.360559181557768], [0.01358006650842124, -0.022913642668628473, 7.157109220912906]], "pbc": [true, true, true], "a... | 1.103917 | 1.180056 | [
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mtgn_3666035_Sc1In1Au6 | Sc1 In1 Au6 | Sc1 In1 Au6 | P-6m2 | 187 | 0.000093 | 2025-12-13 17:15:11 | 1,064 | 3.933668 | 3.522865 | 3.515247 | 0.410803 | 0.007618 | 0.418421 | 0.418421 | -30.658243 | 4.005002 | 5.602926 | 5.606306 | -31.696022 | 0.002626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.948987534671725, -0.0163584609030394, 0.0120649527649812], [0.0212487376781156, 5.0196727319867716, -2.8481347824939007], [-0.0179927833912587, -0.0431002816529218, 5.771354966413254]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.934515179734976, -0.016476280014765334, 0.011754572977457394], [0.021887883648222573, 5.154933380260449, -2.927252380780946], [-0.01868137133336454, -0.047785041137117255, 5.925465345274435]], "pbc": [true, true, true... | 5.071411 | 5.606306 | [
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0.05198438946... | 6 | 6 | 0.317878 | 0.985269 | 0.285341 | 1.025801 | mattergen | mattergen_base |
mtgn_3151244_Y2Be4Rh2 | Y2 Be4 Rh2 | Y2 Be4 Rh2 | Pmmn | 59 | 0.001804 | 2025-12-13 17:00:21 | 1,064 | 3.876375 | 3.267216 | 3.659097 | 0.609159 | 0.391881 | 0.217278 | 0.609159 | -46.467821 | 4.888485 | 3.281463 | 3.097772 | -46.510784 | 0.00394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.69926733295185, -0.0003021959883881, -0.003062623712032], [0.0004087548186871, 6.061433516154585, -0.0104359891683329], [0.0042911425157821, 0.009031405877552, 5.3322509076252285]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.786930101802404, -0.00027917036109847325, -0.0030374084812712777], [0.00045770915302393927, 6.096813330722862, -0.010659711607389686], [0.0044759760148452435, 0.00899100957364634, 5.392832329743886]], "pbc": [true, tr... | 3.755907 | 4.888485 | [
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mtgn_3336608_B1S3F4 | B1 S3 F4 | B1 S3 F4 | P1 | 1 | 0.005663 | 2025-12-13 19:13:30 | 1,064 | 2.323673 | 3.454501 | 2.332248 | 1.130828 | 1.122253 | 0.008575 | 1.130828 | -38.958208 | 0.15185 | 0.376668 | 0.158688 | -39.342899 | 0.058879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.078785676018391, 0.3823986621070516, 0.1517898697685538], [-1.126869605139055, 4.133132940194459, -1.149676034502834], [-0.0450498038716864, -0.1057459397114183, 6.067742091928379]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.369243525646833, 0.24077341447090786, 0.3548884810616134], [-1.3545949063042602, 4.204198990007774, -1.2662159145951952], [0.19367210971633084, -0.15071229865403177, 6.278278496928665]], "pbc": [true, true, true], "a"... | 0.229069 | 0.376668 | [
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mtgn_672189_Sr2Bi6 | Sr2 Bi6 | Sr2 Bi6 | P6_3/mmc | 194 | -0.000005 | 2025-12-13 19:39:57 | 1,064 | 4.109668 | 4.255648 | 4.256216 | 0.14598 | 0.000568 | 0.146548 | 0.146548 | -29.647919 | 5.304674 | 3.792959 | 3.78766 | -30.219418 | 0.001644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.032206372931078, 0.0053592571133019, -0.0085317645752966], [-0.0120278900625514, 6.045127780200062, -3.5005172990496307], [0.0057202351297778, 0.0095478557230691, 6.985399621660671]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.867398564882575, 0.006990740209932285, -0.006594516684895264], [-0.01149162029430566, 6.214329145827208, -3.5994323339085517], [0.008035856834832142, 0.009172756381496035, 7.181669705438887]], "pbc": [true, true, true... | 4.295098 | 5.304674 | [
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0.02447... | 6 | 6 | 0.467139 | 2.533313 | 0.390034 | 2.521802 | mattergen | mattergen_base |
mtgn_3330595_Li2Sc1Fe1O4 | Li2 Sc1 Fe1 O4 | Li4 Sc2 Fe2 O8 | I-4m2 | 119 | 0.001783 | 2025-12-13 17:14:26 | 1,064 | 2.240578 | 2.239679 | 2.228207 | 0.000899 | 0.011472 | 0.012371 | 0.012371 | -55.244476 | 0.40619 | 0.395302 | 0.297167 | -54.449238 | 0.016454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.753856433365766, 0.0009653470496348, -1.5716859061015729], [-0.6591483634276911, 3.6964145113067834, -1.571050503424022], [-0.0403432385948108, -0.0498528422258872, 5.171013072619411]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.853235182403141, 0.0011059336184154093, -1.6135443222091976], [-0.6763021856731334, 3.793998870103187, -1.6124548609418268], [-0.006930486494793511, -0.009388686497907051, 5.3911169983777425]], "pbc": [true, true, tru... | 0.36622 | 0.40619 | [
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mtgn_2948517_Cs4Ag2Pb2 | Cs4 Ag2 Pb2 | Cs8 Ag4 Pb4 | Cmcm | 63 | 0.001096 | 2025-12-13 18:30:23 | 1,064 | 2.947079 | 3.109648 | 3.645973 | 0.162569 | 0.536325 | 0.698893 | 0.698893 | -16.27988 | 0.57574 | 0.666715 | 0.751144 | -17.258106 | 0.014637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.264223013841926, -0.1528748920572182, 0.0169705523304198], [2.588282567059341, 6.794757729348224, 0.0064342773748773], [-0.0179866928195401, -0.0013183451064484, 7.354684024352714]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.335192435339806, -0.3443635701074247, 0.018695683739669573], [2.437339386200742, 6.928049935752317, 0.006433409286438109], [-0.01643074274985561, -0.001602888369645622, 7.378132076620287]], "pbc": [true, true, true], ... | 0.664533 | 0.751144 | [
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mtgn_774891_Na2In2O4 | Na2 In2 O4 | Na4 In4 O8 | I-42d | 122 | null | 2025-12-13 17:59:47 | 1,064 | 2.149744 | 2.166448 | 2.238688 | 0.016704 | 0.072241 | 0.088944 | 0.088944 | -39.699236 | 0.041237 | 0.053821 | 0.097088 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9677039764486395, -0.0077403116005849, -2.4817563980753885], [-1.2477388270107126, 4.812499499953065, -2.477851353015647], [-0.292571210070066, -0.387624630600835, 5.607630512110356]], "pbc": [true, true, true], "a": ... | null | 0.064049 | 0.097088 | null | [
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mtgn_3290590_Ba1Na1Cd1Ga1O4 | Ba1 Na1 Cd1 Ga1 O4 | Ba2 Na2 Cd2 Ga2 O8 | I-4 | 82 | null | 2025-12-13 18:27:25 | 1,064 | 2.097607 | 2.088796 | 2.087144 | 0.008812 | 0.001652 | 0.010463 | 0.010463 | -41.370522 | 0.007485 | 0.008187 | 0.008313 | -41.576607 | 0.010914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957048692670842, -0.0212545777093018, -2.4143690797857587], [-3.0211254438130117, 4.562178298294421, -0.6880915290070619], [-0.0193605840476981, 0.0318959747000913, 5.513306470252325]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992015729552685, -0.052169195787925664, -2.4546090770461517], [-3.0502039366634395, 4.605299205847042, -0.6574544065061997], [-0.04027920942756459, 0.06293189445889677, 5.562668537185223]], "pbc": [true, true, true], ... | 0.007995 | 0.008313 | [
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mtgn_790389_Y1Cd7 | Y1 Cd7 | Y2 Cd14 | I4/mmm | 139 | 0.000422 | 2025-12-13 16:55:50 | 1,064 | 4.967778 | 4.906871 | 5.755609 | 0.060907 | 0.848738 | 0.787831 | 0.848738 | -12.891128 | 2.877937 | 2.81652 | 3.225653 | -13.996921 | 0.017821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353693236535339, -0.0033659511625102, -1.1044836575177714], [-0.2814181997051525, 4.344539507172696, -1.1035541493122267], [0.0725430662949581, 0.0754596791800087, 9.447379363859206]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.526021989798152, -0.0005723396623211309, -1.146593799177601], [-0.28970062003229097, 4.517268748268801, -1.1458790278416024], [-0.05318534919958794, -0.059053153959490186, 9.293917177422017]], "pbc": [true, true, true... | 2.97337 | 3.225653 | [
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-0.084... | 6 | 6 | 1.588885 | 2.187694 | 1.679155 | 2.189745 | mattergen | mattergen_base |
mtgn_3139661_Na1Cu2Sb1O4 | Na1 Cu2 Sb1 O4 | Na1 Cu2 Sb1 O4 | P2/m | 10 | 0.012144 | 2025-12-13 16:44:53 | 1,064 | 2.47803 | 2.419996 | 2.814103 | 0.058034 | 0.394107 | 0.336073 | 0.394107 | -41.495603 | 0.115899 | 0.094236 | 0.219484 | -42.152557 | 0.007626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2020975683110877, -0.0028655345294319, 0.0024867734191779], [0.0077805081523567, 5.082832904623662, -3.605849795845942], [-0.0057720990155592, -0.1850160901418047, 6.722387930050456]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2614518257869274, -0.002813127310274385, 0.0026991771124538016], [0.007726991766479121, 5.0678510984216745, -3.5695322442478017], [-0.005397225025659183, -0.09841299023611143, 6.775820777368567]], "pbc": [true, true, ... | 0.143206 | 0.219484 | [
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mtgn_1389670_Li4P2Pt2 | Li4 P2 Pt2 | Li4 P2 Pt2 | P6_3/mmc | 194 | -0.001104 | 2025-12-13 19:09:47 | 1,064 | 3.497225 | 3.480543 | 3.094975 | 0.016682 | 0.385567 | 0.402249 | 0.402249 | -36.254622 | 3.444645 | 3.442394 | 0.085283 | -36.327927 | 0.000907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.028213367382731, -0.0010537079137453, 0.0005044592988492], [-2.01309962836985, 3.489362238456692, -0.0009283904734355], [-0.0005431618715572, 0.0017464565711008, 7.84012690692731]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.092580003422261, -0.0011036353814640053, 0.0006334252507612651], [-2.045295422951711, 3.5455948365864214, -0.001192644581258239], [-0.0003309445205333169, 0.0013712518015474811, 8.078236846000795]], "pbc": [true, true... | 2.324108 | 3.444645 | [
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0.020806... | 6 | 6 | 0.750003 | 0.94081 | 0.637929 | 0.962783 | mattergen | mattergen_base |
mtgn_3158214_Rb2Na1Ru1O4 | Rb2 Na1 Ru1 O4 | Rb4 Na2 Ru2 O8 | I-4 | 82 | 0.004423 | 2025-12-13 17:27:11 | 1,064 | 1.824952 | 1.830357 | 1.830071 | 0.005405 | 0.000286 | 0.005119 | 0.005405 | -42.47952 | 0.356722 | 0.283387 | 0.28171 | -42.433605 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.287498659147395, 0.0227508019877687, -2.4220480679942566], [-3.1245170750433826, 4.808697706240372, -0.9828108708478122], [0.0123518864943005, -0.0057435119508613, 5.816955809872793]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.401330230441353, -0.25222800993148614, -2.669530232180798], [-3.2650051016120587, 5.0243014399506345, -0.6952592746847018], [-0.16570906477723266, 0.26810757818032427, 6.023871299125181]], "pbc": [true, true, true], "... | 0.307273 | 0.356722 | [
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-0... | 6 | 6 | 0.69817 | 0.23786 | 0.783555 | 0.185126 | mattergen | mattergen_base |
mtgn_776974_Cs2Rb1Mn1O4 | Cs2 Rb1 Mn1 O4 | Cs4 Rb2 Mn2 O8 | I-4 | 82 | 0.006743 | 2025-12-13 17:07:38 | 1,064 | 1.901053 | 1.957958 | 1.943007 | 0.056905 | 0.014951 | 0.041954 | 0.056905 | -43.77675 | 0.283553 | 0.244745 | 0.2553 | -40.979336 | 0.004662 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.736671977944351, 0.0040566566553572, -2.3740566920148116], [-2.532698046358096, 5.150719262366682, -2.3707862162266107], [-0.0085123037185992, -0.0183552498814958, 6.223448288851067]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.828723042041178, 0.06956420056445589, -2.4550338591133927], [-2.5141871807229434, 5.260543959720631, -2.450652727329773], [-0.05190018849675899, -0.08683176225527142, 6.331610900072858]], "pbc": [true, true, true], "a... | 0.261199 | 0.283553 | [
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mtgn_3301497_Zn6Ru1Rh1 | Zn6 Ru1 Rh1 | Zn6 Ru1 Rh1 | P-6m2 | 187 | 0.000018 | 2025-12-13 17:48:58 | 1,064 | 4.293037 | 3.399938 | 3.397932 | 0.893099 | 0.002006 | 0.895105 | 0.895105 | -24.592648 | 2.915779 | 3.81929 | 3.81613 | -26.078487 | 0.000558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.360166724765351, -0.0028911994740632, -0.0005166770695145], [0.002874086779457, 4.619914664410546, -2.6613566658576415], [0.0007052650876948, -0.0041151707576424, 5.332805652850239]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.41760033567113, -0.0032019740725635973, -0.00043784655989554874], [0.0025810165916431826, 4.696454613894256, -2.7047785038471757], [0.0008217400712370552, -0.0038056024627403143, 5.420469936867134]], "pbc": [true, tru... | 3.517066 | 3.81929 | [
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mtgn_3687680_Ba2Ni2P2N2 | Ba2 Ni2 P2 N2 | Ba2 Ni2 P2 N2 | P4/nmm | 129 | null | 2025-12-13 16:41:03 | 1,064 | 2.561803 | 2.562134 | 3.156208 | 0.000332 | 0.594074 | 0.594406 | 0.594406 | -48.344199 | 0.15979 | 0.159789 | 0.46803 | -48.946774 | 0.024974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9884519953294975, -7.92801532935e-05, -0.0007167633787186], [-0.0001125460660942, 3.988120854524827, -0.0008401688851729], [0.0016457099088214, 0.0010730122559168, 8.417871203501912]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0422008428268486, 1.6878176436306622e-05, -0.0005711888368367942], [-1.6716090064273836e-05, 4.04224230637702, -0.0008886520410006552], [0.001996508358229306, 0.0009939237160023493, 8.487186205252337]], "pbc": [true, ... | 0.262536 | 0.46803 | [
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0.04... | 6 | 6 | 0.185533 | 0.4667 | 0.178825 | 0.447706 | mattergen | mattergen_base |
mtgn_3695740_Cs2Si2H4 | Cs2 Si2 H4 | Cs2 Si2 H4 | P-1 | 2 | 0.002445 | 2025-12-13 17:28:55 | 1,064 | 2.475886 | 2.114983 | 2.289782 | 0.360903 | 0.174799 | 0.186104 | 0.360903 | -27.017381 | 0.030151 | 0.012293 | 0.024522 | -27.05077 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.316923337755684, 1.073108924747336, -0.3551372352207698], [-1.0153743986289432, 4.1840247369540196, -2.102020934074114], [1.9969029578612356, 1.4824656938804615, 6.347218875313734]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.854108725169706, 0.8025246577201363, -0.7186120289417045], [-1.0684813145042957, 4.568618394233115, -2.457781624018512], [1.5311410622198205, 1.0202560655506574, 6.552492964236785]], "pbc": [true, true, true], "a": 5.... | 0.022322 | 0.030151 | [
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mtgn_3393340_Na1Ga1Cu2O4 | Na1 Ga1 Cu2 O4 | Na2 Ga2 Cu4 O8 | I-42m | 121 | null | 2025-12-13 17:42:03 | 1,064 | 2.57737 | 2.463629 | 2.448135 | 0.11374 | 0.015494 | 0.129234 | 0.129234 | -40.700434 | 0.896457 | 0.708568 | 0.681151 | -41.545498 | 0.022321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4353909153333975, 0.1067022207570965, -2.054525500306642], [-2.6607287942579885, 4.0232197293150245, -0.797907956618967], [0.0714104081766465, -0.0861657508819807, 4.887985942189473]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.468748889113095, 0.004857032404984248, -2.1441645976492243], [-2.7073985576140376, 4.0957480335687215, -0.6870540403667905], [0.005123227387339309, 0.01613709254266476, 4.957970550299019]], "pbc": [true, true, true], ... | 0.762059 | 0.896457 | [
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mtgn_3075664_Na1Ga1Hg2Te4 | Na1 Ga1 Hg2 Te4 | Na2 Ga2 Hg4 Te8 | I-42m | 121 | null | 2025-12-13 17:40:22 | 1,064 | 3.390621 | 3.43585 | 3.646131 | 0.04523 | 0.210281 | 0.25551 | 0.25551 | -20.011934 | 0.264022 | 0.274896 | 0.458335 | -20.368591 | 0.00946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.091153313645614, 0.0031312947461651, 2.9330526333867097], [1.4764595032010466, 5.878965878234102, 4.714826066015617], [0.0549335329788281, -0.0221140783084075, 7.678414354698467]], "pbc": [true, true, true], "a": 6.76... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.138074391712885, 0.0015543440157376695, 2.9525114609202503], [1.418574380575834, 6.009076585559557, 4.886599814133757], [-0.017765910132968254, 0.05690666242190372, 7.881103860421909]], "pbc": [true, true, true], "a":... | 0.332418 | 0.458335 | [
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0.039900... | 1 | 1 | 0.358265 | 0.627397 | 0.378338 | 0.755282 | mattergen | mattergen_base |
mtgn_3404973_Hg1Rh1F6 | Hg1 Rh1 F6 | Hg1 Rh1 F6 | P312 | 149 | 0.00049 | 2025-12-13 19:48:13 | 1,064 | 2.022595 | 2.023542 | 1.865544 | 0.000947 | 0.157997 | 0.15705 | 0.157997 | -29.900056 | 0.075423 | 0.075635 | 0.111603 | -30.65764 | 0.021578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.135088180531818, -0.0022885227085107, -0.0010210677962839], [-2.5658221436993163, 4.452466059694057, 0.00140025409849], [-0.0028288611100327, -0.0032858713430231, 5.008025142594664]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.331360048977103, -0.0027094884180512363, 0.0006744336309805482], [-2.6641820897643576, 4.618245973756784, 0.0016480449261259255], [-0.0012809539157044609, -0.0021560183934733403, 4.987836389506825]], "pbc": [true, tru... | 0.087553 | 0.111603 | [
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mp-559931 | V2 F6 | V6 F18 | R-3c | 167 | null | 2025-12-13 16:50:43 | 1,064 | 0.360597 | 0.417696 | 0.427345 | 0.057099 | 0.009649 | 0.066748 | 0.066748 | -50.171362 | 1.553812 | 1.088471 | 1.047866 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.7379169246389575, 4.545128336799356, 8.232489522405995], [-3.5850950286655285, 4.2767272790457005, 5.022644391820252], [-1.1715923974531839, -4.4238327080472155, -2.855462177483134]], "pbc": [true, true, true], "a": 9... | null | 1.23005 | 1.553812 | null | [
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mtgn_2936880_Zn1Ga6Pb1 | Zn1 Ga6 Pb1 | Zn1 Ga6 Pb1 | P4/mmm | 123 | -0.00004 | 2025-12-13 17:58:33 | 1,064 | 3.919201 | 3.918636 | 5.040525 | 0.000565 | 1.12189 | 1.121325 | 1.12189 | -21.895259 | 7.710858 | 7.71109 | 5.430773 | -23.007652 | 0.005445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.481683259381024, 0.0014780000629521, -0.0011804732115054], [-0.0013675698390723, 4.481754344738366, 0.0020455816786466], [0.0014761289616431, -0.0038080778711514, 8.135569236276828]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.522331307105759, 0.0013756460287861639, -0.0009203932548010556], [-0.0014956570724313856, 4.5219501219864116, 0.002274953556911833], [0.0019871382727605323, -0.0034420004276193403, 8.197812779750256]], "pbc": [true, t... | 6.950907 | 7.71109 | [
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-0.0303443... | 6 | 6 | 0.929737 | 1.526667 | 0.910787 | 1.507179 | mattergen | mattergen_base |
mtgn_2850871_Ag1Pd2Au5 | Ag1 Pd2 Au5 | Ag2 Pd4 Au10 | I4/mmm | 139 | -0.000003 | 2025-12-13 19:32:30 | 1,064 | 3.684483 | 3.736144 | 3.781054 | 0.051661 | 0.04491 | 0.096571 | 0.096571 | -29.942759 | 1.004795 | 1.013545 | 1.023313 | -30.211594 | 0.000922 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.925163762932103, 0.006653561111616, -2.855414050146174], [-1.6649048615455448, 4.635276216753755, -2.8553981973040403], [0.0169736769669688, 0.0235793411829817, 5.7016596151831225]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.045093159226781, 0.004169624973858061, -2.9228181610190944], [-1.7077885014699148, 4.747438399074095, -2.922549070901087], [0.0017004328021918594, 0.0021335025591250026, 5.8091664219981345]], "pbc": [true, true, true]... | 1.013884 | 1.023313 | [
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mtgn_3282856_Sr5Pb1N2 | Sr5 Pb1 N2 | Sr10 Pb2 N4 | Cmmm | 65 | 0.001908 | 2025-12-13 18:14:43 | 1,064 | 4.055821 | 3.292181 | 3.565173 | 0.76364 | 0.272992 | 0.490648 | 0.76364 | -32.625769 | 1.860856 | 0.724884 | 2.641639 | -33.353291 | 0.008676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.065225366211155, -0.0004096770704397, -1.702498114308117], [0.0007926735992478, 5.260272115552202, -0.0005087253805815], [-0.0068707781752383, -0.0008339758673213, 8.35719678241955]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.064910976605504, -0.0006676738363144141, -1.7032643470373814], [0.0006040099051345024, 5.281142940432736, -0.0002809669083413226], [0.08102478417469082, -0.000464057428256484, 8.622347588274812]], "pbc": [true, true, ... | 1.74246 | 2.641639 | [
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0.008627... | 6 | 6 | 0.518025 | 3.062961 | 0.510237 | 3.000068 | mattergen | mattergen_base |
mtgn_3322353_Ba1Ni1F6 | Ba1 Ni1 F6 | Ba1 Ni1 F6 | P3m1 | 156 | null | 2025-12-13 16:36:25 | 1,064 | 1.989306 | 2.039766 | 2.04082 | 0.050461 | 0.001054 | 0.051515 | 0.051515 | -37.59788 | 0.020912 | 0.02113 | 0.021168 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7235350003459216, -0.0037942647965279, 0.0154455854102615], [-0.0059673505059893, 4.793986060324151, 2.738749571864062], [-0.0140621131911874, 0.0190356723592484, 5.520914670653758]], "pbc": [true, true, true], "a": 4... | null | 0.02107 | 0.021168 | null | [
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mtgn_2862110_Na2Hf1Mn1O4 | Na2 Hf1 Mn1 O4 | Na2 Hf1 Mn1 O4 | P2/m | 10 | null | 2025-12-13 16:31:41 | 1,064 | 2.618591 | 2.796423 | 2.202348 | 0.177832 | 0.594074 | 0.416242 | 0.594074 | -58.191037 | 0.172096 | 0.167571 | 0.061139 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0722782447360517, 0.0035995489685589, -0.0033984875329946], [-0.0076309490796507, 4.74481834790213, -1.708664981573487], [0.0061079647198572, 0.1403986217325242, 5.764269135983013]], "pbc": [true, true, true], "a": 3.... | null | 0.133602 | 0.172096 | null | [
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mtgn_814228_Na2H2F4 | Na2 H2 F4 | Na2 H2 F4 | Pnnm | 58 | -0.000103 | 2025-12-13 17:55:49 | 1,064 | 1.302421 | 1.365577 | 1.334504 | 0.063156 | 0.031073 | 0.032083 | 0.063156 | -34.829231 | 0.000307 | 0.000366 | 0.000337 | -34.99194 | 0.006169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3766802570344248, 2.6219774407e-05, -0.0007045845584251], [-0.0005215814318431, 4.68456227926762, -0.0015696568402396], [0.0007071266686946, 0.0011328006627178, 5.5023873664153795]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4811181778730944, 0.00024895294984629313, -0.0008161606376101559], [-0.00022360745323940173, 4.759752201083447, -0.001994832652304482], [0.0005716119942089642, 0.0006916726419922865, 5.622196072826322]], "pbc": [true,... | 0.000337 | 0.000366 | [
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mtgn_638641_Rb2Na1Nb1O4 | Rb2 Na1 Nb1 O4 | Rb4 Na2 Nb2 O8 | I-4 | 82 | 0.001847 | 2025-12-13 17:35:04 | 1,064 | 1.816427 | 1.811051 | 1.808509 | 0.005376 | 0.002542 | 0.007917 | 0.007917 | -50.931888 | 0.002312 | 0.002291 | 0.002267 | -50.208153 | 0.013634 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.321026312193326, -0.0890242643327808, -2.706366843422756], [-2.0337238164493825, 4.920502031255759, -2.7028530116396583], [0.0587048863317354, 0.0819807574063375, 5.971986588115042]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4075565758594655, 0.07411681253244293, -2.8775857825413045], [-1.9144764951144244, 5.06351392766803, -2.87575000571498], [-0.04963335752461749, -0.07910419752374445, 6.1352208539467465]], "pbc": [true, true, true], "a... | 0.00229 | 0.002312 | [
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mtgn_763455_Te6P1Au1 | Te6 P1 Au1 | Te6 P1 Au1 | P1 | 1 | 0.009652 | 2025-12-13 18:49:31 | 1,064 | 2.776556 | 2.760198 | 3.461791 | 0.016358 | 0.701594 | 0.685236 | 0.701594 | -26.766739 | 7.243615 | 7.183181 | 6.909457 | -27.003172 | 0.047434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.091374824349432, -0.014444003925161, -2.6653823443663223], [-2.9323488389963837, 5.292583330733993, -0.0284973208554985], [-0.0028192654218668, 0.014842425737649, 6.737639026040642]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.186657195718817, -0.09246599884119241, -2.7910947225259304], [-3.027475929908946, 5.470274779682057, 0.010987663965114122], [-0.05878916797354106, 0.03521348486648619, 6.927934541649309]], "pbc": [true, true, true], "... | 7.112085 | 7.243615 | [
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mtgn_3678994_Li2Sn1Bi1Pd4 | Li2 Sn1 Bi1 Pd4 | Li6 Sn3 Bi3 Pd12 | R-3m | 166 | null | 2025-12-13 17:04:22 | 1,064 | 2.482566 | 2.29358 | 1.509033 | 0.188986 | 0.784547 | 0.973532 | 0.973532 | -36.648001 | 3.472396 | 3.504827 | 7.415442 | -36.812298 | 0.008104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.297673830937453, -0.0031181983994259, 1.2809254962679053], [1.9504399565466373, 3.8298079253516044, 1.2811705920489156], [-0.0133330174398811, -0.0085746278595719, 7.828869985387946]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.361050734992259, 0.0008111130183277217, 1.3047171873887333], [1.9827781379553628, 3.884436037426278, 1.3048513763820402], [-0.00842127169813736, -0.005806109461997331, 7.957093578472653]], "pbc": [true, true, true], "... | 4.797555 | 7.415442 | [
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mtgn_3404779_Y4C4 | Y4 C4 | Y8 C8 | Cmce | 64 | 0.004947 | 2025-12-13 16:52:32 | 1,064 | 2.75279 | 2.719617 | 2.500147 | 0.033173 | 0.21947 | 0.252643 | 0.252643 | -64.515164 | 2.62906 | 2.591798 | 2.770837 | -64.943733 | 0.003599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582109400358699, 0.0088036487708632, -0.0012637262108644], [0.137261022127937, 4.580031562386364, 0.0033758711818637], [0.0018453020670795, -0.0038460282454794, 6.1587689532305925]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.593673295025518, 0.04649840875917, -0.0014880340528732718], [0.17526777695406692, 4.5914310767912525, 0.0032839877153059507], [0.0015447688599964952, -0.004029516169839416, 6.261638449683245]], "pbc": [true, true, tru... | 2.663898 | 2.770837 | [
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mtgn_3473487_Rb2Cr1P1N4 | Rb2 Cr1 P1 N4 | Rb8 Cr4 P4 N16 | F-43m | 216 | null | 2025-12-13 19:11:12 | 1,064 | 4.036209 | 4.036858 | 4.037012 | 0.000649 | 0.000154 | 0.000803 | 0.000803 | -53.426389 | 1.515779 | 1.51665 | 1.517521 | -53.848949 | 0.002888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.830816980041868, 0.0099005198464561, -2.7911762056490805], [-3.2334394284374532, 4.548246409863086, -0.0022743458151496], [0.0016878349581066, 0.0035634811719773, 5.580053013849829]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.823382631406058, 0.009172817677249262, -2.7867043938192424], [-3.2292609679577677, 4.541810620978723, -0.00248822819725542], [0.0017467943704359593, 0.003335102382878049, 5.571219753134676]], "pbc": [true, true, true]... | 1.51665 | 1.517521 | [
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mtgn_1035223_Cs4S4 | Cs4 S4 | Cs4 S4 | P2_1/c | 14 | 0.000201 | 2025-12-13 17:34:28 | 1,064 | 1.923469 | 1.892149 | 1.937377 | 0.03132 | 0.045228 | 0.013908 | 0.045228 | -27.544845 | 0.005875 | 0.005391 | 0.005471 | -27.588121 | 0.022519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2933446131997535, -0.0035208250590065, -0.0013630233054864], [0.0066552537014742, 6.311256325231689, -1.4025986846584846], [-0.0007412443247948, 0.0487594214323661, 8.66747959247282]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.434677776882022, -0.004765010857211195, -0.0013587291800342004], [0.005444089751293037, 6.256358705068105, -1.653524643149308], [-0.0010425918150927332, -0.31255326878939027, 8.630470270873047]], "pbc": [true, true, t... | 0.005579 | 0.005875 | [
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-0.114... | 6 | 6 | 0.073451 | 0.011407 | 0.061272 | 0.009401 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3261257_Na2In1Ga1S4 | Na2 In1 Ga1 S4 | Na4 In2 Ga2 S8 | I-4 | 82 | 0.001291 | 2025-12-13 19:35:15 | 1,064 | 2.34226 | 2.327979 | 2.310192 | 0.014281 | 0.017786 | 0.032068 | 0.032068 | -31.8281 | 0.008987 | 0.009171 | 0.009393 | -32.148006 | 0.009234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.585262194043478, 0.05476328620258, -3.3078354803059304], [-3.785145782685151, 5.272147801290744, 0.1143418288283191], [0.0425003524419896, -0.048954547537486, 6.490484915036154]], "pbc": [true, true, true], "a": 6.491... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.748039108712794, -0.46593980812520563, -3.8397543961686544], [-4.016001336106574, 5.592551627535602, 0.7649207903507708], [-0.3306626255999567, 0.47047819722374384, 6.90377432344907]], "pbc": [true, true, true], "a": ... | 0.009184 | 0.009393 | [
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-0.02323... | 6 | 6 | 0.055888 | 0.018019 | 0.067435 | 0.018911 | mattergen | mattergen_base |
mtgn_3559765_Ba1Na1Sr5Rh1 | Ba1 Na1 Sr5 Rh1 | Ba1 Na1 Sr5 Rh1 | P1 | 1 | 0.001095 | 2025-12-13 16:58:12 | 1,064 | 2.870653 | 2.877233 | 2.966123 | 0.00658 | 0.088891 | 0.095471 | 0.095471 | -19.587592 | 3.510961 | 3.450937 | 3.392239 | -19.961521 | 0.009223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.189873587917388, 0.0251450047479092, -1.2010709245787206], [-1.4237820925863955, 7.053511884658002, -1.2126427619825189], [-0.0321607310931799, 0.0098753713961121, 7.287940081894054]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.347210620829934, -0.022609557510202813, -1.2457147216251139], [-1.5007254970455348, 7.170863728265657, -1.2488549178208723], [-0.06168191466770404, -0.016147396938560193, 7.3864126227925]], "pbc": [true, true, true], ... | 3.451379 | 3.510961 | [
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mtgn_3658056_K3Mn1O4 | K3 Mn1 O4 | K6 Mn2 O8 | I-42m | 121 | 0.006224 | 2025-12-13 18:31:41 | 1,064 | 1.849348 | 1.856637 | 1.888074 | 0.007289 | 0.031437 | 0.038726 | 0.038726 | -44.457066 | 0.185173 | 0.20249 | 0.26196 | -41.948051 | 0.001415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.082675601628119, -0.0012967934129329, -2.530903102414588], [-1.2561160182880133, 4.925988563241733, -2.5290089114190026], [0.0241898900738243, 0.0303158229672873, 6.423559475111845]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0404585867568805, -0.0012884088567453012, -2.508593930093089], [-1.2458660712319538, 4.885729003046893, -2.507080554707147], [0.11068622181448699, 0.14108012561244615, 6.541024671556727]], "pbc": [true, true, true], "... | 0.216541 | 0.26196 | [
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mtgn_3615519_Sr2Be2S4 | Sr2 Be2 S4 | Sr4 Be4 S8 | Cmcm | 63 | null | 2025-12-13 19:39:51 | 1,064 | 2.435598 | 2.446537 | 2.440152 | 0.010938 | 0.006384 | 0.004554 | 0.010938 | -39.147196 | 0.00622 | 0.006417 | 0.006577 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7095459103450805, 0.0016385743305065, -0.0019080074284856], [-1.8570652093217939, 6.4746441327907975, -0.0064657296535408], [0.0031141443633745, 0.0062015968294773, 6.562803748450172]], "pbc": [true, true, true], "a":... | null | 0.006405 | 0.006577 | null | [
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0.074... | null | 6 | null | null | 0.09056 | 0.016907 | mattergen | mattergen_base |
mtgn_1313662_K3Co1O4 | K3 Co1 O4 | K6 Co2 O8 | I4/mmm | 139 | null | 2025-12-13 16:39:32 | 1,064 | 2.131827 | 1.925763 | 1.927596 | 0.206064 | 0.001833 | 0.204231 | 0.206064 | -38.31786 | 1.444606 | 1.215181 | 1.238356 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.245621129710399, -0.0069600051346136, 3.3953228123439163], [2.3053669491950104, 4.593185638939436, 2.1978965160232162], [0.1060699309591892, -0.174457727287266, 5.586055974834474]], "pbc": [true, true, true], "a": 6.2... | null | 1.299381 | 1.444606 | null | [
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-0.0... | null | 6 | null | null | 0.576705 | 0.223008 | mattergen | mattergen_base |
mtgn_3634732_Na2Cu2O4 | Na2 Cu2 O4 | Na4 Cu4 O8 | Immm | 71 | 0.000571 | 2025-12-13 18:08:52 | 1,064 | 1.825334 | 3.156428 | 2.895343 | 1.331095 | 0.261085 | 1.07001 | 1.331095 | -37.87741 | 0.123868 | 0.092415 | 0.167372 | -38.702576 | 0.007948 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3732917063463828, -0.0002824099427682, -1.026543087491238], [-0.691838959937555, 4.801559229464565, -2.273929257961884], [0.0694865087115268, -0.0080432973980169, 6.274905204334649]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5448610781056127, -0.00029223578835461267, -1.0790521017651722], [-0.6961208868709962, 4.833189683849724, -2.2886755536052523], [0.009725821087144319, 0.01747979729619, 6.387923785067762]], "pbc": [true, true, true], ... | 0.127885 | 0.167372 | [
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-0.0892... | 6 | 6 | 0.373627 | 0.749152 | 0.385408 | 0.714447 | mattergen | mattergen_base |
mtgn_2885618_Cr1W1F6 | Cr1 W1 F6 | Cr3 W3 F18 | R-3 | 148 | 0.025794 | 2025-12-13 16:59:03 | 1,064 | 0.54669 | 0.535096 | 0.547963 | 0.011594 | 0.012867 | 0.001274 | 0.012867 | -49.585491 | 2.145733 | 2.058696 | 2.898735 | -47.420937 | 0.040569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.545324625245743, -0.0043785782217628, 2.390306459624971], [1.6505281356088024, 4.2318339962160145, 2.393805168153498], [-0.0198574409147404, -0.0191526259513211, 5.560124969470258]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.644774442177105, -0.00675136484934173, 2.441210937850234], [1.684258665302437, 4.321124719207042, 2.445274014470153], [0.014200533319837075, 0.004705849620726126, 5.613061942148431]], "pbc": [true, true, true], "a": 5... | 2.367721 | 2.898735 | [
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mtgn_3063312_Tl2Ga2Te4 | Tl2 Ga2 Te4 | Tl4 Ga4 Te8 | C2/m | 12 | 0.000808 | 2025-12-13 18:47:38 | 1,064 | 3.665594 | 3.681626 | 3.97479 | 0.016032 | 0.293164 | 0.309196 | 0.309196 | -25.400281 | 0.61072 | 0.791118 | 0.426324 | -26.141129 | 0.036022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1669965964043545, 0.0013445267211476, -1.0380261633946457], [-0.6612682016303323, 7.454116268525124, -2.6361771759942734], [-0.0358263837863509, 0.1547378107660455, 8.738087793400753]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.116619089759364, 0.0022162967031388106, -1.0248907402944842], [-0.670324629647642, 7.761408450184927, -2.6770106800463176], [0.01912647217287037, 0.15441640659302733, 8.84646737066758]], "pbc": [true, true, true], "a"... | 0.609387 | 0.791118 | [
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0.01796105... | 1 | 1 | 0.549425 | 0.426493 | 0.571852 | 0.482944 | mattergen | mattergen_base |
mtgn_3534497_Sr1Au1F6 | Sr1 Au1 F6 | Sr1 Au1 F6 | P-1 | 2 | 0.006571 | 2025-12-13 20:00:51 | 1,064 | 1.9104 | 1.94865 | 1.941747 | 0.03825 | 0.006902 | 0.031348 | 0.03825 | -31.945659 | 0.035019 | 0.020861 | 0.016815 | -32.446777 | 0.046623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.570976489951731, 0.3591783472237172, -0.2008584794478646], [-2.1751480062604007, 3.7786503385706283, -1.8598300909794818], [-0.116095704516022, 0.2266395963812867, 5.6958601632357]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.590670524995625, 0.1424331335494897, -0.12050663315453446], [-2.3809588267642887, 4.0399703557525966, -2.1231040364597042], [-0.02268798413143522, 0.011677580835202794, 5.918641940240901]], "pbc": [true, true, true], ... | 0.024231 | 0.035019 | [
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mtgn_3296244_Zn1Cu6Ge1 | Zn1 Cu6 Ge1 | Zn1 Cu6 Ge1 | P4/mmm | 123 | 0.001075 | 2025-12-13 20:28:12 | 1,064 | 3.803379 | 3.803293 | 3.677414 | 0.000086 | 0.12588 | 0.125966 | 0.125966 | -28.063425 | 2.886762 | 2.887116 | 3.335007 | -30.712692 | 0.000417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6481145889663513, -0.0001293855396281, 0.0002355353009307], [4.14920828835e-05, 3.6484367596525553, 0.0008334996394223], [-0.0007035752833154, -0.0019088885699696, 7.24685468497979]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6968174493857933, -0.00014191104167170373, 4.563363591647111e-05], [3.123075928804536e-05, 3.697057808916513, 0.00028282130547698463], [-0.0010967853977745152, -0.003051684277499223, 7.3518109146190085]], "pbc": [true... | 3.036295 | 3.335007 | [
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mtgn_3632627_Rb1Hg2Bi1O4 | Rb1 Hg2 Bi1 O4 | Rb1 Hg2 Bi1 O4 | P2/m | 10 | -0.000677 | 2025-12-13 19:58:28 | 1,064 | 2.354441 | 2.392513 | 2.760978 | 0.038072 | 0.368465 | 0.406536 | 0.406536 | -31.529824 | 0.029901 | 0.022758 | 0.028251 | -31.880135 | 0.027256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7590150916690224, -0.0007183299992533, -0.0003724311055609], [0.0019147152258607, 5.798308836438732, -4.26478900622934], [0.0011584412189673, 0.0606922842486796, 7.923252729191716]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8800687948748958, -0.0006549666370738085, 0.0007657249410974848], [0.0007879656759403143, 6.010925082078159, -4.2960517373837375], [0.0036775910020099426, -0.04346591853922723, 7.829535624857516]], "pbc": [true, true,... | 0.02697 | 0.029901 | [
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-0.0534... | 6 | 6 | 0.06226 | 0.087158 | 0.081363 | 0.080231 | mattergen | mattergen_base |
mtgn_2934244_Na2Li1V1O4 | Na2 Li1 V1 O4 | Na4 Li2 V2 O8 | I-4 | 82 | 0.002121 | 2025-12-13 20:24:44 | 1,064 | 1.970285 | 1.965661 | 1.952978 | 0.004624 | 0.012683 | 0.017307 | 0.017307 | -51.015743 | 0.004898 | 0.004833 | 0.004711 | -47.798267 | 0.009443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.487049258425075, -0.0008706422101852, -2.3226410132507875], [-1.2020187507850333, 4.32395332145782, -2.3221120905561685], [-0.0584216703611091, -0.0784237940310272, 5.380847691591976]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.464050100366549, -0.0011625733907487403, -2.311675447003843], [-1.1959306558490537, 4.301368770956043, -2.3107381223436456], [0.06756791696140486, 0.08784265438185374, 5.598297553816849]], "pbc": [true, true, true], "... | 0.004814 | 0.004898 | [
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-0... | 6 | 6 | 0.318521 | 1.030528 | 0.315065 | 1.00428 | mattergen | mattergen_base |
mtgn_588379_Ba1Na2Ge1Te4 | Ba1 Na2 Ge1 Te4 | Ba2 Na4 Ge2 Te8 | I-42m | 121 | null | 2025-12-13 19:49:23 | 1,064 | 3.295909 | 3.295943 | 3.294376 | 0.000034 | 0.001567 | 0.001533 | 0.001567 | -28.292197 | 0.122546 | 0.112426 | 0.115394 | -28.339329 | 0.004934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4929823937457805, -0.0108227270126263, -2.533800598172573], [-3.4609883311495726, 5.738372441281075, -1.9021625047620512], [-0.0065583665931766, 0.0143497252550498, 6.965662694892165]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.572805264944897, 0.07269838551695204, -2.5128953146558675], [-3.4790767120868327, 5.763201799709933, -2.012989198454008], [0.04069154136128869, -0.07048787666619095, 7.029393897247426]], "pbc": [true, true, true], "a"... | 0.116789 | 0.122546 | [
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0.04707... | 1 | 1 | 0.372218 | 0.397635 | 0.372723 | 0.426534 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_780585_Ba1Na2Si1S4 | Ba1 Na2 Si1 S4 | Ba2 Na4 Si2 S8 | I-42m | 121 | 0.003832 | 2025-12-13 20:39:45 | 1,064 | 2.221313 | 2.230075 | 2.227988 | 0.008762 | 0.002086 | 0.006675 | 0.008762 | -37.011708 | 0.00565 | 0.00574 | 0.005723 | -36.826351 | 0.005112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.842790559140551, 0.0110913895377918, -2.4355578915957077], [-3.2515442257020886, 5.2322568377494685, -1.462577714447896], [0.008175038918209, -0.0083063264475127, 6.33131901562618]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.914978025409695, 0.035222651613100946, -2.449610092279436], [-3.284930474989296, 5.287154851797561, -1.5063318658409055], [0.02325811353395301, -0.03177154532309255, 6.4037546296085335]], "pbc": [true, true, true], "a... | 0.005704 | 0.00574 | [
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0.00415... | 6 | 6 | 0.059 | 0.031631 | 0.061394 | 0.03195 | mattergen | mattergen_base |
mtgn_993942_Tl2Cr2S4 | Tl2 Cr2 S4 | Tl2 Cr2 S4 | P2_1/m | 11 | 0.001645 | 2025-12-13 20:15:37 | 1,064 | 4.072068 | 5.236967 | 4.183569 | 1.164899 | 1.053398 | 0.111501 | 1.164899 | -43.508095 | 1.238241 | 2.232313 | 1.265642 | -45.158409 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1454732883158862, 0.0014272182989619, -0.0028742799744885], [-0.00255558247013, 5.630002948064008, 0.055914635627797], [0.002221891929499, 0.0810553931435708, 8.371785108564133]], "pbc": [true, true, true], "a": 3.145... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.615271123230393, 0.0017197849010153813, -0.0018100226055321313], [-0.0026282222398463146, 6.254494251346746, -0.012461416802195936], [0.0049313703404131526, -0.019005608021400035, 7.44399958159559]], "pbc": [true, tru... | 1.578732 | 2.232313 | [
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0.01577031... | 6 | 6 | 0.090832 | 0.222424 | 0.538828 | 0.232217 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1360862_Ba2Mn2O4 | Ba2 Mn2 O4 | Ba2 Mn2 O4 | P4/nmm | 129 | 0.012317 | 2025-12-13 20:08:07 | 1,064 | 1.389467 | 1.416145 | 2.783683 | 0.026678 | 1.367537 | 1.394215 | 1.394215 | -53.227218 | 2.76167 | 2.7971 | 1.488083 | -55.082371 | 0.03588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.82649783811542, -0.000511580860949, 7.45373259039e-05], [0.0014367073111498, 3.8285441936828644, 0.0004059359495984], [0.000627591257815, 0.0011629962810129, 7.943846759737537]], "pbc": [true, true, true], "a": 3.8264... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0943674584765475, -0.0010343315662442788, -0.00023811783615393893], [0.001049753339148613, 4.094638281823983, -0.00017091762138626517], [4.933568044740986e-06, 3.196517686084394e-05, 8.071375672785868]], "pbc": [true,... | 2.348951 | 2.7971 | [
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0.0440240... | 6 | 6 | 0.271028 | 0.232514 | 0.576314 | 0.246204 | mattergen | mattergen_base |
mtgn_3157804_Na2Ni1Ge1O4 | Na2 Ni1 Ge1 O4 | Na4 Ni2 Ge2 O8 | I-4 | 82 | 0.019424 | 2025-12-13 20:14:00 | 1,064 | 2.102051 | 1.999555 | 2.00577 | 0.102496 | 0.006215 | 0.096281 | 0.102496 | -43.730272 | 0.583026 | 0.584655 | 0.583192 | -42.274361 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.55985823376275, 0.1845231932231715, -1.9123724826547008], [-2.605835362894202, 4.052215335689981, -1.1303502117916207], [0.1118457244177369, -0.1630887746968188, 4.945140896893694]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.71594532765144, -0.3482419442311788, -2.350602079248819], [-2.840408178039778, 4.419307105318337, -0.5765029108079316], [-0.22663762359026488, 0.36602233521339517, 5.267543501093857]], "pbc": [true, true, true], "a": ... | 0.583624 | 0.584655 | [
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-0.10... | 6 | 6 | 0.14195 | 0.188005 | 0.135226 | 0.162082 | mattergen | mattergen_base |
mtgn_1358462_Ba1Na2Sn1S4 | Ba1 Na2 Sn1 S4 | Ba2 Na4 Sn2 S8 | I-42m | 121 | -0.000008 | 2025-12-13 20:35:39 | 1,064 | 2.336683 | 2.336255 | 2.336619 | 0.000428 | 0.000364 | 0.000064 | 0.000428 | -34.368152 | 0.009308 | 0.009288 | 0.009308 | -34.393578 | 0.004466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.016950731719839, -0.0155948909979676, -2.4764465900364367], [-2.700867575067883, 5.376596851704775, -2.480530488912816], [0.0079766462598117, 0.0171124376127632, 6.509941222039807]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.084225742030327, -0.020945941650830316, -2.5030566612963026], [-2.735324229742729, 5.432690090361417, -2.5062736663835636], [0.012256484024460014, 0.02518743563863441, 6.5900480709658344]], "pbc": [true, true, true], ... | 0.009302 | 0.009308 | [
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0.0... | [
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0.0280... | 6 | 6 | 0.078628 | 0.002223 | 0.078288 | -0.013513 | mattergen | mattergen_base |
mtgn_597239_Cs1Mg4Sn1Bi2 | Cs1 Mg4 Sn1 Bi2 | Cs1 Mg4 Sn1 Bi2 | P4/mmm | 123 | -0.000685 | 2025-12-13 20:41:47 | 1,064 | 2.407279 | 2.407882 | 1.504318 | 0.000603 | 0.903564 | 0.90296 | 0.903564 | -20.831768 | 0.690572 | 0.690503 | 1.729588 | -21.273661 | 0.007045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.814387089546132, -0.0013773279543866, 0.0009607742901222], [0.0011050168417443, 4.815021362653064, 0.0041869616592024], [-0.0029626324935434, -0.0085701457308131, 11.126419071493117]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.873603518065186, -0.001226863955594012, 0.001013182793468567], [0.0012861879925228346, 4.87393754989863, 0.0038098582790768083], [-0.002882601755558809, -0.009588783244319233, 11.169535071117522]], "pbc": [true, true,... | 1.036888 | 1.729588 | [
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-0.... | 6 | 6 | 0.523125 | 0.467147 | 0.454547 | 0.421484 | mattergen | mattergen_base |
mtgn_1311530_Na2Mg1Ga1O4 | Na2 Mg1 Ga1 O4 | Na4 Mg2 Ga2 O8 | I-4 | 82 | null | 2025-12-13 20:25:23 | 1,064 | 0.82341 | 0.782742 | 0.807244 | 0.040668 | 0.024502 | 0.016166 | 0.040668 | -40.608927 | 1.025916 | 1.129108 | 1.288582 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6622178724841685, 0.0002482467539833, -2.58255487132483], [-1.435282428916748, 4.4343246532358425, -2.5863536314677766], [-0.1099548736069895, -0.1429497714370661, 5.304934847217979]], "pbc": [true, true, true], "a": ... | null | 1.147869 | 1.288582 | null | [
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0.046969007765309434,
-... | null | 0 | null | null | 0.158825 | 0.138446 | mattergen | mattergen_base |
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