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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_1296897_Ti2Pb2O6 | Ti2 Pb2 O6 | Ti2 Pb2 O6 | P2_1/m | 11 | 0.000081 | 2025-11-12 04:11:27 | 1,064 | 2.386247 | 2.492729 | 2.363888 | 0.106482 | 0.128841 | 0.022359 | 0.128841 | -75.208822 | 0.008759 | 0.009949 | 0.008249 | -76.100708 | 0.040297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874875929425675, 0.0016519264754379, -2.31470909178e-05], [-0.0023386199351005, 5.447019081360472, -3.1066879396382014], [3.59508719182e-05, -0.1069960534907672, 7.819747029271146]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874875929425675, 0.0016519264754378618, -2.314709091777185e-05], [-0.0023386199351005396, 5.447019081360472, -3.1066879396382014], [3.5950871918214956e-05, -0.10699605349076721, 7.819747029271146]], "pbc": [true, true... | 0.008986 | 0.009949 | [
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mtgn_3184463_Yb1Ta1Te1O6 | Yb1 Ta1 Te1 O6 | Yb1 Ta1 Te1 O6 | P312 | 149 | null | 2025-11-12 02:11:49 | 1,064 | 2.336624 | 2.335962 | 1.972935 | 0.000663 | 0.363027 | 0.363689 | 0.363689 | -66.325175 | 0.07819 | 0.078212 | 0.063028 | -66.420341 | 0.016633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.400017047797209, 0.001718959970106, -0.0019669440393943], [-2.702056794404025, 4.674795375344422, -0.0032944564401781], [0.0009379308683732, 0.0036573683687919, 4.951045880475819]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.400017047797209, 0.0017189599701060273, -0.001966944039394301], [-2.702056794404025, 4.674795375344422, -0.003294456440178139], [0.0009379308683731781, 0.0036573683687918996, 4.951045880475819]], "pbc": [true, true, t... | 0.073143 | 0.078212 | [
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mtgn_3263319_Tl1As1Ir1O6 | Tl1 As1 Ir1 O6 | Tl1 As1 Ir1 O6 | P312 | 149 | 0.002264 | 2025-11-12 03:55:48 | 1,064 | 3.227151 | 2.104657 | 2.103153 | 1.122494 | 0.001504 | 1.123998 | 1.123998 | -53.501528 | 1.867111 | 2.370101 | 2.37018 | -53.758255 | 0.018908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912157573449984, -0.0096584901309955, 0.0045869381468514], [0.0150711628065289, 4.485530508479609, -2.58718394038326], [-0.0060292770857259, -0.0026025088935553, 5.177705662883412]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912157573449984, -0.009658490130995482, 0.004586938146851393], [0.015071162806528884, 4.485530508479609, -2.58718394038326], [-0.006029277085725904, -0.002602508893555311, 5.177705662883412]], "pbc": [true, true, true... | 2.202464 | 2.37018 | [
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mtgn_3260772_Y1Er1In2O6 | Y1 Er1 In2 O6 | Y3 Er3 In6 O18 | R3 | 146 | 0.004874 | 2025-11-12 03:02:14 | 1,064 | 2.323461 | 2.342588 | 2.322821 | 0.019128 | 0.019767 | 0.000639 | 0.019767 | -74.142927 | 0.073963 | 0.103539 | 0.09327 | -71.653885 | 0.006848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.989698623790133, -0.0031006116882009, 2.7003770661484756], [1.767660834078013, 4.666680606017686, 2.6998745831563706], [-0.0200864224927004, -0.012154125904543, 5.996671530903083]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.989698623790133, -0.0031006116882008944, 2.7003770661484756], [1.767660834078013, 4.666680606017686, 2.6998745831563706], [-0.02008642249270038, -0.01215412590454299, 5.996671530903083]], "pbc": [true, true, true], "a... | 0.090257 | 0.103539 | [
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... | 0 | 0 | 0.072638 | 0.003924 | 0.07262 | 0.004325 | mattergen | mattergen_base |
mtgn_3182315_Y3C1O2 | Y3 C1 O2 | Y3 C1 O2 | P-3m1 | 164 | 0.004473 | 2025-11-12 02:40:20 | 1,064 | 2.773428 | 2.772863 | 1.638682 | 0.000565 | 1.134181 | 1.134746 | 1.134746 | -51.260438 | 0.614168 | 0.613572 | 0.572869 | -51.233459 | 0.002574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.518938497779532, 0.0001661612386587, 0.0011672555680829], [-1.759833158518517, 3.0472592662761757, -0.0011612778554291], [-0.0039756950771747, 0.0022499092057368, 8.562164227453033]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.518938497779532, 0.00016616123865865646, 0.0011672555680829167], [-1.759833158518517, 3.0472592662761757, -0.001161277855429118], [-0.003975695077174675, 0.0022499092057368182, 8.562164227453033]], "pbc": [true, true,... | 0.600203 | 0.614168 | [
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0.0578348... | 0 | 0 | 0.257463 | 0.671786 | 0.252402 | 0.665454 | mattergen | mattergen_base |
mtgn_3388425_Ta1Al1Pb1O6 | Ta1 Al1 Pb1 O6 | Ta1 Al1 Pb1 O6 | P312 | 149 | 0.005879 | 2025-11-12 06:33:14 | 1,064 | 2.863043 | 2.859957 | 2.660552 | 0.003086 | 0.199406 | 0.202492 | 0.202492 | -68.593295 | 0.068686 | 0.06897 | 0.391836 | -68.759247 | 0.001153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.138363412667362, 0.005172098610572, 0.0001578905510283], [-2.5721419238276924, 4.445267774856942, -0.0005802342861596], [-0.0059014397822872, 0.0023036064524307, 4.6845464223588005]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.138363412667362, 0.00517209861057203, 0.0001578905510282746], [-2.5721419238276924, 4.445267774856942, -0.0005802342861596098], [-0.005901439782287158, 0.0023036064524306747, 4.6845464223588005]], "pbc": [true, true, ... | 0.176497 | 0.391836 | [
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mtgn_817205_Y1Lu1F6 | Y1 Lu1 F6 | Y3 Lu3 F18 | R-3 | 148 | null | 2025-11-12 01:57:19 | 1,064 | 1.444542 | 1.444299 | 1.445407 | 0.000242 | 0.001107 | 0.000865 | 0.001107 | -54.371555 | 0.000588 | 0.000589 | 0.000588 | -55.371033 | 0.007302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2519508418272265, -0.0020211397871985, -2.893592464263822], [-3.4205902988672205, 4.9247791984803095, 0.0007884342434668], [-0.0637007814545038, -0.0463055368777638, 6.097461875693029]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2519508418272265, -0.0020211397871985268, -2.893592464263822], [-3.4205902988672205, 4.9247791984803095, 0.0007884342434667941], [-0.06370078145450378, -0.046305536877763814, 6.097461875693029]], "pbc": [true, true, t... | 0.000588 | 0.000589 | [
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mtgn_816714_Y1Er1O2F2 | Y1 Er1 O2 F2 | Y1 Er1 O2 F2 | P4mm | 99 | null | 2025-11-12 03:29:57 | 1,064 | 2.093429 | 1.969475 | 2.070696 | 0.123953 | 0.10122 | 0.022733 | 0.123953 | -50.532785 | 0.371138 | 0.273372 | 0.100401 | -47.942345 | 0.009624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.849407596543605, -9.10721525091e-05, -0.0019283203372061], [8.59100044552e-05, 3.848598072412477, -0.0031336509550269], [-0.0009176118909059, 0.0009875777751792, 5.48922927927572]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.849407596543605, -9.107215250909876e-05, -0.0019283203372061136], [8.591000445519627e-05, 3.848598072412477, -0.0031336509550268744], [-0.0009176118909058837, 0.0009875777751792458, 5.48922927927572]], "pbc": [true, t... | 0.248304 | 0.371138 | [
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mtgn_3184057_Ti1Pb1F6 | Ti1 Pb1 F6 | Ti1 Pb1 F6 | P312 | 149 | 0.001067 | 2025-11-12 04:08:48 | 1,064 | 1.786257 | 1.753771 | 1.753542 | 0.032486 | 0.000228 | 0.032714 | 0.032714 | -46.255668 | 0.003639 | 0.003336 | 0.003336 | -47.197926 | 0.008263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.163107401771526, -0.0002121573557702, 0.0017237565096831], [-0.0043327194386985, 4.817825040445241, -2.796645017289301], [-0.0005262246551731, 0.0024836793562598, 5.56158479671349]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.163107401771526, -0.00021215735577015878, 0.0017237565096831428], [-0.00433271943869849, 4.817825040445241, -2.796645017289301], [-0.000526224655173063, 0.0024836793562598063, 5.56158479671349]], "pbc": [true, true, t... | 0.003437 | 0.003639 | [
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mtgn_3694060_Tb1Mg2Ta1O6 | Tb1 Mg2 Ta1 O6 | Tb3 Mg6 Ta3 O18 | R3 | 146 | null | 2025-11-12 06:17:02 | 1,064 | 2.230976 | 2.227378 | 2.205839 | 0.003599 | 0.021538 | 0.025137 | 0.025137 | -85.188248 | 0.092493 | 0.090061 | 0.111477 | -79.206268 | 0.006623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7441387492294504, -0.0022977136991576, 2.511334253488613], [1.708325276809626, 4.4242865018354065, 2.5116016115801614], [0.0042389340115481, 0.0010731528449585, 5.729639907793828]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7441387492294504, -0.002297713699157608, 2.511334253488613], [1.708325276809626, 4.4242865018354065, 2.5116016115801614], [0.0042389340115480765, 0.0010731528449584515, 5.729639907793828]], "pbc": [true, true, true], ... | 0.09801 | 0.111477 | [
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mtgn_864726_Sr2Mg2O2F4 | Sr2 Mg2 O2 F4 | Sr2 Mg2 O2 F4 | P4/mbm | 127 | null | 2025-11-12 08:03:14 | 1,064 | 1.662799 | 1.749601 | 1.749629 | 0.086802 | 0.000029 | 0.08683 | 0.08683 | -56.305019 | 0.001113 | 0.001743 | 0.001772 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230365978537481, 0.0010828529017722, -0.0019609266632597], [-0.0018016740451601, 5.510573692569303, 0.0087241668602592], [0.0023473083565632, -0.007196240559489, 5.51250720382938]], "pbc": [true, true, true], "a": 4.2... | null | 0.001543 | 0.001772 | null | [
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mtgn_3651649_Y2B2O6 | Y2 B2 O6 | Y2 B2 O6 | P6_322 | 182 | 0.003228 | 2025-11-12 02:25:41 | 1,064 | 1.8864 | 1.8864 | 1.848216 | 0 | 0.038183 | 0.038183 | 0.038183 | -87.038984 | 0.001802 | 0.001802 | 0.001677 | -86.860954 | 0.00095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985319481189364, 0.0087074361650945, -0.0028904898587116], [-2.4956864329339337, 4.31272235627884, 0.0027106288286281], [0.0031608659967041, -0.0023163936354936, 5.7271111417079545]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985319481189364, 0.008707436165094527, -0.002890489858711587], [-2.4956864329339337, 4.31272235627884, 0.0027106288286281198], [0.003160865996704139, -0.0023163936354935874, 5.7271111417079545]], "pbc": [true, true, t... | 0.001761 | 0.001802 | [
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mtgn_3161299_Y4Se2O4 | Y4 Se2 O4 | Y4 Se2 O4 | P2_1/m | 11 | 0.001684 | 2025-11-12 02:52:51 | 1,064 | 2.399556 | 2.284191 | 2.488168 | 0.115365 | 0.203977 | 0.088612 | 0.203977 | -83.810375 | 0.008231 | 0.005341 | 0.008862 | -83.370544 | 0.004355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0069277146004945, 0.0017992915270612, 0.000678168295176], [-0.0027308230442764, 6.163940231252377, -1.8800317911966593], [-0.0012490875177011, 0.0071075923491566, 7.668283586936827]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0069277146004945, 0.0017992915270612065, 0.0006781682951760046], [-0.0027308230442764244, 6.163940231252377, -1.8800317911966593], [-0.0012490875177010787, 0.007107592349156596, 7.668283586936827]], "pbc": [true, true... | 0.007478 | 0.008862 | [
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mtgn_663830_Ti1Ge1O4 | Ti1 Ge1 O4 | Ti2 Ge2 O8 | I-4 | 82 | 0.003813 | 2025-11-12 04:21:46 | 1,064 | 1.80616 | 1.802363 | 1.79803 | 0.003797 | 0.004333 | 0.00813 | 0.00813 | -45.269183 | 0.003626 | 0.003579 | 0.003532 | -46.051239 | 0.016013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.768895492234516, 0.0033236617517317, -2.704458666328342], [-1.534935477273385, 4.517593627998683, -2.6993157255447517], [0.0330578052508586, 0.0409212219280231, 5.616534741353585]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.768895492234516, 0.0033236617517317427, -2.704458666328342], [-1.534935477273385, 4.517593627998683, -2.6993157255447517], [0.03305780525085856, 0.04092122192802313, 5.616534741353585]], "pbc": [true, true, true], "a"... | 0.003579 | 0.003626 | [
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mtgn_792512_Sr2H2F6 | Sr2 H2 F6 | Sr2 H2 F6 | P2_1/m | 11 | -0.002307 | 2025-11-12 09:22:50 | 1,064 | 1.506552 | 1.537108 | 1.495059 | 0.030555 | 0.042049 | 0.011494 | 0.042049 | -51.074053 | 0.000531 | 0.000553 | 0.000502 | -51.730274 | 0.002028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9654849907075955, 0.0007258831203993, -0.0013298389694196], [8.42655921575e-05, 4.7803386035808355, 1.1205984915876133], [0.0033559603615937, -0.0012143547550077, 6.604571295231556]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9654849907075955, 0.0007258831203993379, -0.001329838969419602], [8.42655921574892e-05, 4.7803386035808355, 1.1205984915876133], [0.003355960361593672, -0.0012143547550077108, 6.604571295231556]], "pbc": [true, true, ... | 0.000529 | 0.000553 | [
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mtgn_3580399_Tl2Ag1As1O4 | Tl2 Ag1 As1 O4 | Tl4 Ag2 As2 O8 | I-4 | 82 | 0.005749 | 2025-11-12 04:04:00 | 1,064 | 2.448987 | 2.440413 | 2.441253 | 0.008574 | 0.00084 | 0.007734 | 0.008574 | -38.901565 | 0.018355 | 0.017763 | 0.017819 | -39.134121 | 0.001947 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.321530123574355, 0.041236785627324, -2.3150567971356946], [-3.0441420534756816, 4.7998142401581605, -1.1784745622030761], [0.0279821000951683, -0.0345811811071998, 5.80211087659701]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.321530123574355, 0.041236785627324024, -2.3150567971356946], [-3.0441420534756816, 4.7998142401581605, -1.1784745622030761], [0.02798210009516825, -0.03458118110719975, 5.80211087659701]], "pbc": [true, true, true], "... | 0.017979 | 0.018355 | [
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mtgn_3155724_Tl2W1O4 | Tl2 W1 O4 | Tl4 W2 O8 | I-42m | 121 | 0.003882 | 2025-11-12 04:03:35 | 1,064 | 1.858849 | 1.859979 | 1.861349 | 0.00113 | 0.001371 | 0.002501 | 0.002501 | -48.66329 | 0.004358 | 0.004489 | 0.004674 | -42.069126 | 0.00818 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.666102448787216, -0.0046253623587509, -3.1703605195130415], [-1.7941300030744423, 5.386140380010678, -3.171306153195187], [-0.0379406325191615, -0.0619624095002309, 6.558565999525711]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.666102448787216, -0.004625362358750938, -3.1703605195130415], [-1.7941300030744423, 5.386140380010678, -3.171306153195187], [-0.037940632519161514, -0.06196240950023092, 6.558565999525711]], "pbc": [true, true, true],... | 0.004507 | 0.004674 | [
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mtgn_3052426_Ta1Nb1O5 | Ta1 Nb1 O5 | Ta2 Nb2 O10 | Cm | 8 | 0.000771 | 2025-11-12 05:26:07 | 1,064 | 2.250542 | 2.544837 | 2.277332 | 0.294295 | 0.267505 | 0.02679 | 0.294295 | -66.183198 | 0.006243 | 0.009785 | 0.006433 | -65.561966 | 0.00415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7139713422064307, -0.0011801083528222, 1.0993398016040368], [0.0079912129518744, 3.9785201951779787, -0.0230565170218194], [-0.0039014439542565, -0.0372629225412778, 6.840929495223826]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7139713422064307, -0.001180108352822247, 1.0993398016040368], [0.007991212951874356, 3.9785201951779787, -0.02305651702181936], [-0.0039014439542564673, -0.0372629225412778, 6.840929495223826]], "pbc": [true, true, tr... | 0.007487 | 0.009785 | [
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mtgn_3555604_Ta2O4F2 | Ta2 O4 F2 | Ta4 O8 F4 | C2/m | 12 | 0.007417 | 2025-11-12 05:13:06 | 1,064 | 2.225227 | 2.207449 | 2.309274 | 0.017778 | 0.101825 | 0.084047 | 0.101825 | -70.622329 | 0.00591 | 0.005572 | 0.00695 | -70.855652 | 0.002025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8843937781604536, 0.0003355653206802, 0.0094973589542023], [-1.940261513187021, 4.50050166942364, -1.1426612535404415], [-0.0149868665346942, -0.013972280670699, 5.903580103853574]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8843937781604536, 0.00033556532068019357, 0.009497358954202346], [-1.940261513187021, 4.50050166942364, -1.1426612535404415], [-0.01498686653469417, -0.013972280670699035, 5.903580103853574]], "pbc": [true, true, true... | 0.006144 | 0.00695 | [
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mtgn_3486532_Ti1Hg1B2O6 | Ti1 Hg1 B2 O6 | Ti3 Hg3 B6 O18 | R-3 | 148 | null | 2025-11-12 04:21:14 | 1,064 | 2.523219 | 2.544592 | 2.429733 | 0.021374 | 0.11486 | 0.093486 | 0.11486 | -72.17585 | 0.015219 | 0.015838 | 0.014179 | -72.77758 | 0.004066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445488416973269, -9.71896545138e-05, -1.9920655808745606], [-2.6698073269203193, 4.077368418000353, 0.002052038515812], [-0.0013774033668084, 0.0035663525988923, 5.956153241673384]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445488416973269, -9.718965451382723e-05, -1.9920655808745606], [-2.6698073269203193, 4.077368418000353, 0.0020520385158119565], [-0.0013774033668084358, 0.0035663525988923034, 5.956153241673384]], "pbc": [true, true, ... | 0.015078 | 0.015838 | [
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mtgn_727638_Sr1Y1N1O1 | Sr1 Y1 N1 O1 | Sr3 Y3 N3 O3 | R3m | 160 | null | 2025-11-12 06:59:50 | 1,064 | 2.603225 | 2.60906 | 2.500285 | 0.005835 | 0.108775 | 0.10294 | 0.108775 | -29.893323 | 0.021934 | 0.022211 | 0.015058 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4095972351789396, -0.0020466224533474, 0.998976086166603], [1.5600381408812107, 3.031258927827835, 1.0011178877065137], [0.0039577873242244, -0.0015234553522183, 6.307274611095932]], "pbc": [true, true, true], "a": 3.... | null | 0.019735 | 0.022211 | null | [
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0.0314856... | null | 0 | null | null | 0.039678 | 0.264581 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3072434_Ti1Be1Tl2O4 | Ti1 Be1 Tl2 O4 | Ti2 Be2 Tl4 O8 | I-4 | 82 | null | 2025-11-12 04:32:46 | 1,064 | 2.564343 | 2.553008 | 2.54111 | 0.011335 | 0.011898 | 0.023233 | 0.023233 | -51.915128 | 0.012381 | 0.012162 | 0.011826 | -52.379303 | 0.007162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.81136033374222, 0.0019814876854994, -2.7554589104892573], [-1.5825863941834737, 4.5416826969658715, -2.7589185749370926], [0.0152717207623933, 0.0326963270012201, 5.5979968020866]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.81136033374222, 0.001981487685499402, -2.7554589104892573], [-1.5825863941834737, 4.5416826969658715, -2.7589185749370926], [0.015271720762393338, 0.03269632700122012, 5.5979968020866]], "pbc": [true, true, true], "a"... | 0.012123 | 0.012381 | [
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mtgn_2853677_Tb1Tm1Mo1O6 | Tb1 Tm1 Mo1 O6 | Tb1 Tm1 Mo1 O6 | P3 | 143 | null | 2025-11-12 07:27:22 | null | null | null | null | null | null | null | null | null | null | null | null | -70.336914 | 0.014854 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.804598703282064, 0.0017579890325189, -0.0007149494469714], [-0.0033984505755548, 4.731879839196809, -2.7361981304147007], [0.0005718561526096, 0.0020216167246072, 5.465739953782362]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.804598703282064, 0.0017579890325188547, -0.0007149494469713762], [-0.0033984505755548385, 4.731879839196809, -2.7361981304147007], [0.000571856152609646, 0.0020216167246071555, 5.465739953782362]], "pbc": [true, true,... | null | null | [
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mtgn_3492547_Tl2Sb2O6 | Tl2 Sb2 O6 | Tl4 Sb4 O12 | C2/m | 12 | -0.000256 | 2025-11-12 03:42:45 | 1,064 | 1.89397 | 1.894392 | 1.953728 | 0.000422 | 0.059335 | 0.059758 | 0.059758 | -55.488907 | 0.004726 | 0.004724 | 0.007243 | -55.699142 | 0.002855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.395833742517879, -0.001932508458225, 0.1005247335935865], [-2.698547422702865, 4.677291105124475, -0.0861056396952962], [-0.0219888617057618, 0.0018974311389979, 9.495827969959265]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.395833742517879, -0.0019325084582250075, 0.10052473359358649], [-2.698547422702865, 4.677291105124475, -0.08610563969529617], [-0.021988861705761777, 0.0018974311389978538, 9.495827969959265]], "pbc": [true, true, tru... | 0.005564 | 0.007243 | [
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mtgn_3600955_Ti2Cd2O6 | Ti2 Cd2 O6 | Ti2 Cd2 O6 | P2_1/m | 11 | 0.000493 | 2025-11-12 04:31:48 | 1,064 | 2.194549 | 2.286625 | 2.159221 | 0.092076 | 0.127404 | 0.035328 | 0.127404 | -68.699782 | 0.006676 | 0.007413 | 0.006044 | -69.904228 | 0.006972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5847920738158026, -6.22915096538e-05, 0.0011246502947076], [0.0007917955611964, 5.304692248644612, -1.6422105347272486], [-0.0023880111782121, 0.0428521058604016, 7.954231357890931]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5847920738158026, -6.229150965382982e-05, 0.0011246502947076331], [0.0007917955611964068, 5.304692248644612, -1.6422105347272486], [-0.002388011178212106, 0.04285210586040162, 7.954231357890931]], "pbc": [true, true, ... | 0.006711 | 0.007413 | [
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mtgn_3399419_Y1Tl2Bi1O6 | Y1 Tl2 Bi1 O6 | Y3 Tl6 Bi3 O18 | R3 | 146 | 0.003485 | 2025-11-12 01:36:18 | 1,064 | 3.33337 | 3.282215 | 3.127839 | 0.051155 | 0.154377 | 0.205532 | 0.205532 | -59.370708 | 0.516099 | 0.580721 | 0.35913 | -59.7794 | 0.014444 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.190200367587007, -0.0009439024326155, 2.838900037616987], [1.8185875412492218, 4.859519299303189, 2.84222338693197], [-0.0083126956805366, -0.0098659163684244, 6.177048672951614]], "pbc": [true, true, true], "a": 5.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.190200367587007, -0.0009439024326154643, 2.838900037616987], [1.8185875412492218, 4.859519299303189, 2.84222338693197], [-0.008312695680536632, -0.00986591636842443, 6.177048672951614]], "pbc": [true, true, true], "a"... | 0.485317 | 0.580721 | [
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mtgn_3320590_Ta1Mo1As1O7 | Ta1 Mo1 As1 O7 | Ta1 Mo1 As1 O7 | P3m1 | 156 | 0.003469 | 2025-11-12 05:52:31 | 1,064 | 2.109063 | 2.108873 | 2.027568 | 0.00019 | 0.081305 | 0.081494 | 0.081494 | -82.514153 | 0.006733 | 0.006733 | 0.005746 | -77.518051 | 0.003685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.623674617784855, 0.0037640107986641, -0.0039632768413018], [-2.8149474097805816, 4.868431576727539, 0.0031045954092555], [0.0036323548787774, -0.0010068555089242, 7.068006521827633]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.623674617784855, 0.0037640107986641226, -0.003963276841301805], [-2.8149474097805816, 4.868431576727539, 0.003104595409255476], [0.00363235487877744, -0.0010068555089242008, 7.068006521827633]], "pbc": [true, true, tr... | 0.006404 | 0.006733 | [
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mtgn_1311373_Sr1Ta2O5 | Sr1 Ta2 O5 | Sr2 Ta4 O10 | Cmmm | 65 | 0.010111 | 2025-11-12 07:30:28 | 1,064 | 2.117123 | 2.319316 | 2.27861 | 0.202193 | 0.040706 | 0.161487 | 0.202193 | -72.477519 | 0.185771 | 0.015112 | 1.092091 | -72.586395 | 0.002499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9375012752894794, 0.001223104723348, -1.3323062722145427], [-0.0001436660364541, 3.9876600856501274, 0.0032416058951584], [0.0031441465580175, -0.0049911885464554, 6.491796036704729]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9375012752894794, 0.001223104723347963, -1.3323062722145427], [-0.0001436660364540579, 3.9876600856501274, 0.0032416058951584468], [0.0031441465580175024, -0.004991188546455411, 6.491796036704729]], "pbc": [true, true... | 0.430991 | 1.092091 | [
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mtgn_3689782_Sr1Y1Sc1Cu1O5 | Sr1 Y1 Sc1 Cu1 O5 | Sr1 Y1 Sc1 Cu1 O5 | P4mm | 99 | null | 2025-11-12 07:00:59 | 1,064 | 1.969019 | 1.988069 | 2.149411 | 0.019049 | 0.161342 | 0.180392 | 0.180392 | -67.277775 | 0.152436 | 0.140061 | 0.012911 | -67.693039 | 0.004624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.866714975936641, -0.0031163627803396, 0.0018112553056177], [0.0031102426878582, 3.8652337642717187, 0.0050671414288501], [-0.0049177014522129, -0.0105296760699741, 8.212708706316366]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.866714975936641, -0.003116362780339583, 0.001811255305617656], [0.003110242687858244, 3.8652337642717187, 0.005067141428850129], [-0.0049177014522129164, -0.01052967606997407, 8.212708706316366]], "pbc": [true, true, ... | 0.101802 | 0.152436 | [
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mtgn_3338056_Ta2Ti1O7 | Ta2 Ti1 O7 | Ta2 Ti1 O7 | P1 | 1 | 0.006023 | 2025-11-12 06:44:26 | 1,064 | 2.201194 | 2.167198 | 2.220216 | 0.033996 | 0.053018 | 0.019022 | 0.053018 | -94.288045 | 0.007314 | 0.006783 | 0.007612 | -94.751457 | 0.033139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7847718925468192, 0.0346213692248699, -0.4225821880229066], [-1.5107853532339997, 5.362989295968247, 0.0150968063804932], [-0.339264577883116, 0.3107084313466773, 7.984016527321605]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7846740130471574, 0.03466273522312696, -0.42246654549052703], [-1.5106855900218144, 5.363429391126156, 0.01514733275308015], [-0.3389574993538497, 0.3108880169828896, 7.984487649842353]], "pbc": [true, true, true], "a... | 0.007236 | 0.007612 | [
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mtgn_3642885_Sr1Li1Ta2O6 | Sr1 Li1 Ta2 O6 | Sr1 Li1 Ta2 O6 | P4/mmm | 123 | 0.004342 | 2025-11-12 08:09:34 | 1,064 | 2.1166 | 1.158937 | 1.158784 | 0.957663 | 0.000153 | 0.957816 | 0.957816 | -84.983557 | 0.017221 | 0.278272 | 0.278352 | -85.009422 | 0.000655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007505689730769, 0.0002065389686401, -0.0011457728158507], [-0.0002806269158786, 5.7170721897323995, -0.000880497889737], [0.0016623266360075, 0.0008653852194433, 5.717050473373477]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007505689730769, 0.00020653896864009948, -0.0011457728158507166], [-0.00028062691587856344, 5.7170721897323995, -0.0008804978897370495], [0.0016623266360075363, 0.0008653852194432823, 5.717050473373477]], "pbc": [true... | 0.191282 | 0.278352 | [
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mtgn_3271915_Sr1Sb1I1O6 | Sr1 Sb1 I1 O6 | Sr1 Sb1 I1 O6 | P312 | 149 | null | 2025-11-12 07:43:26 | 1,064 | 2.431545 | 2.430393 | 2.246913 | 0.001152 | 0.18348 | 0.184632 | 0.184632 | -49.392785 | 0.010549 | 0.010533 | 0.010926 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.533193537746698, -0.0010579387991715, 0.0023288800685866], [-2.7704798502413444, 4.7885500225467466, -0.0028094193970813], [-0.0005656368436528, -0.000524693388236, 5.387897094832181]], "pbc": [true, true, true], "a":... | null | 0.010669 | 0.010926 | null | [
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mtgn_761828_Ti1In2F7 | Ti1 In2 F7 | Ti1 In2 F7 | P1 | 1 | 0.003469 | 2025-11-12 04:21:50 | 1,064 | 1.489015 | 1.400319 | 1.460273 | 0.088696 | 0.059953 | 0.028743 | 0.088696 | -51.975456 | 0.107084 | 0.146609 | 0.133776 | -53.528591 | 0.025977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.562241421581588, -0.0348668463350548, -0.1724362206837658], [-0.0621245467555095, 5.110276431573899, -2.663946105995894], [0.0119735969802698, -0.0118590933170577, 6.703243729384844]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.562241421581588, -0.03486684633505477, -0.17243622068376582], [-0.06212454675550949, 5.110276431573899, -2.663946105995894], [0.011973596980269783, -0.011859093317057673, 6.703243729384844]], "pbc": [true, true, true]... | 0.129157 | 0.146609 | [
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mtgn_3509261_Ti1Zn1Cr1Mo1O6 | Ti1 Zn1 Cr1 Mo1 O6 | Ti3 Zn3 Cr3 Mo3 O18 | R3 | 146 | null | 2025-11-12 00:08:34 | 1,064 | 1.849377 | 1.876676 | 1.735782 | 0.027299 | 0.140894 | 0.113595 | 0.140894 | -76.813284 | 3.565823 | 3.493811 | 3.596851 | -74.375542 | 0.054245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.622197415416681, -0.0120391276510839, -2.3686702701121782], [-2.9055463977019955, 4.305046402358767, 0.002468079432614], [0.0352257274948325, 0.0204753650100815, 5.762912074559211]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.622197415416681, -0.012039127651083878, -2.3686702701121782], [-2.9055463977019955, 4.305046402358767, 0.0024680794326140433], [0.03522572749483249, 0.020475365010081483, 5.762912074559211]], "pbc": [true, true, true]... | 3.552162 | 3.596851 | [
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mtgn_3278476_Y2Cd1Sn1O6 | Y2 Cd1 Sn1 O6 | Y6 Cd3 Sn3 O18 | R3 | 146 | null | 2025-11-12 03:07:21 | 1,064 | 2.159752 | 2.165001 | 2.133853 | 0.005249 | 0.031148 | 0.025899 | 0.031148 | -72.1107 | 0.005533 | 0.005566 | 0.005342 | -72.148544 | 0.005381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.037523119478138, 0.0083139976502855, 2.7002406582242973], [1.7854227387513266, 4.710875867283074, 2.696140133523815], [0.0035113450387951, 0.0054418089167324, 6.042857741155765]], "pbc": [true, true, true], "a": 5.715... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.037523119478138, 0.008313997650285548, 2.7002406582242973], [1.7854227387513266, 4.710875867283074, 2.696140133523815], [0.003511345038795085, 0.005441808916732424, 6.042857741155765]], "pbc": [true, true, true], "a":... | 0.00548 | 0.005566 | [
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mtgn_3484150_Sr2Sb2I2O4 | Sr2 Sb2 I2 O4 | Sr2 Sb2 I2 O4 | P2_1/m | 11 | 0.000777 | 2025-11-12 07:44:34 | 1,064 | 2.239475 | 2.176129 | 2.219492 | 0.063346 | 0.043363 | 0.019984 | 0.063346 | -53.082849 | 0.007078 | 0.006112 | 0.006601 | -53.266602 | 0.011548 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293309265520335, 0.0006785119738381, -0.0007722729690434], [-0.0002314971716274, 7.5563380932702975, -1.8435156804426354], [0.0006082972323529, -0.1072953047190736, 7.739281877865983]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293309265520335, 0.0006785119738380611, -0.000772272969043383], [-0.000231497171627366, 7.5563380932702975, -1.8435156804426354], [0.0006082972323528695, -0.10729530471907364, 7.739281877865983]], "pbc": [true, true, ... | 0.006597 | 0.007078 | [
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mtgn_3280241_Y1Bi1C1O5 | Y1 Bi1 C1 O5 | Y2 Bi2 C2 O10 | Cm | 8 | null | 2025-11-12 02:12:34 | 1,064 | 2.212199 | 2.206927 | 2.110786 | 0.005273 | 0.096141 | 0.101413 | 0.101413 | -61.126356 | 0.005108 | 0.005052 | 0.004193 | -61.034641 | 0.011062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.688964177271096, 0.0053631923113311, -1.198259457892522], [-0.238233450287121, 3.682207140367298, -1.1920774934639307], [-0.024061555577253, -0.0348597748581485, 7.8611510964163696]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.688964177271096, 0.005363192311331129, -1.198259457892522], [-0.23823345028712095, 3.682207140367298, -1.1920774934639307], [-0.02406155557725301, -0.034859774858148486, 7.8611510964163696]], "pbc": [true, true, true]... | 0.004784 | 0.005108 | [
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mtgn_982166_Zn4Se1S3 | Zn4 Se1 S3 | Zn4 Se1 S3 | Pmm2 | 25 | 0.000629 | 2025-11-12 12:46:30 | 1,064 | 2.725572 | 2.680969 | 2.729016 | 0.044603 | 0.048046 | 0.003444 | 0.048046 | -26.529818 | 0.030709 | 0.022287 | 0.025046 | -27.185041 | 0.001305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.90412199384652, 0.0110775805714382, -0.0053617689551206], [-0.016981582580036, 5.52803925374499, -0.0056542630359329], [0.0113565295323753, 0.0056051226133015, 7.8039094609016475]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.90412199384652, 0.011077580571438227, -0.005361768955120557], [-0.016981582580035997, 5.52803925374499, -0.0056542630359329065], [0.011356529532375282, 0.005605122613301494, 7.8039094609016475]], "pbc": [true, true, t... | 0.026014 | 0.030709 | [
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... | 6 | 6 | -0.005682 | 0.064872 | -0.005681 | 0.064862 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_772917_Zn2In2F6 | Zn2 In2 F6 | Zn6 In6 F18 | R-3 | 148 | 0.000313 | 2025-11-12 11:49:04 | 1,064 | 2.038634 | 2.024629 | 1.938265 | 0.014005 | 0.086363 | 0.100369 | 0.100369 | -39.025659 | 0.011331 | 0.01099 | 0.008513 | -39.936211 | 0.008175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.421918867435411, -0.0005955993767146, 0.0060919873684485], [2.7104881157713874, 4.309433972637648, 1.8698857504843382], [-0.0011369575885038, 0.0307822796340956, 7.770471117798525]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.421918867435411, -0.000595599376714629, 0.00609198736844851], [2.7104881157713874, 4.309433972637648, 1.8698857504843382], [-0.0011369575885038163, 0.03078227963409557, 7.770471117798525]], "pbc": [true, true, true], ... | 0.010278 | 0.011331 | [
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-0.1222... | 6 | 6 | 0.091914 | -0.013796 | 0.10035 | -0.013081 | mattergen | mattergen_base |
mtgn_1279868_Zn1C1N2 | Zn1 C1 N2 | Zn2 C2 N4 | I-4m2 | 119 | 0.000398 | 2025-11-12 12:32:09 | 1,064 | 1.810885 | 1.837881 | 2.39352 | 0.026996 | 0.555639 | 0.582635 | 0.582635 | -27.257257 | 0.002292 | 0.002503 | 0.0061 | -27.440041 | 0.000393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.219288343218671, 7.44485080691e-05, -1.1140157862292008], [-0.3810970389175049, 3.1971140645963607, -1.122879525637842], [0.004815999307042, 0.0199913687570204, 5.255975693138038]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.219288343218671, 7.444850806905366e-05, -1.1140157862292008], [-0.3810970389175049, 3.1971140645963607, -1.122879525637842], [0.004815999307042015, 0.01999136875702045, 5.255975693138038]], "pbc": [true, true, true], ... | 0.003631 | 0.0061 | [
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0.061366... | 6 | 6 | 0.276619 | 0.005296 | 0.277359 | 0.005307 | mattergen | mattergen_base |
mtgn_990240_Zn1Ag2Ge1Se4 | Zn1 Ag2 Ge1 Se4 | Zn2 Ag4 Ge2 Se8 | I-4 | 82 | null | 2025-11-12 12:44:54 | 1,064 | 3.507618 | 3.48019 | 3.288996 | 0.027428 | 0.191195 | 0.218622 | 0.218622 | -27.720723 | 0.663313 | 0.703367 | 1.080968 | -28.123144 | 0.002901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.474660085868201, 0.0048040514744463, -2.5839968227029], [-1.223273151218542, 5.33401011589061, -2.585878861661675], [-0.0050945640327041, -0.0087362628428049, 7.0751783606359995]], "pbc": [true, true, true], "a": 6.05... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.474660085868201, 0.004804051474446288, -2.5839968227029], [-1.223273151218542, 5.33401011589061, -2.585878861661675], [-0.005094564032704117, -0.008736262842804945, 7.0751783606359995]], "pbc": [true, true, true], "a"... | 0.815883 | 1.080968 | [
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0.030150... | 1 | 1 | 0.107891 | 0.220521 | 0.107966 | 0.22057 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3684107_Zn1In1Ga1Te4 | Zn1 In1 Ga1 Te4 | Zn2 In2 Ga2 Te8 | I-4 | 82 | null | 2025-11-12 11:45:58 | 1,064 | 3.439184 | 3.431414 | 3.464532 | 0.00777 | 0.033118 | 0.025348 | 0.033118 | -21.787878 | 0.144874 | 0.142492 | 0.160888 | -22.171383 | 0.00546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6225793369511825, 0.0019730038910109, -2.5241872341039038], [-1.1351634410462523, 5.506958727569449, -2.5232289999444437], [0.0093061998766586, 0.0113251468159235, 7.544983817802854]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6225793369511825, 0.0019730038910109327, -2.5241872341039038], [-1.1351634410462523, 5.506958727569449, -2.5232289999444437], [0.00930619987665861, 0.011325146815923507, 7.544983817802854]], "pbc": [true, true, true],... | 0.149418 | 0.160888 | [
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0.0288663733... | 1 | 1 | 0.124799 | 0.242103 | 0.126471 | 0.246261 | mattergen | mattergen_base |
mtgn_3435150_Zn3Si1N2O2 | Zn3 Si1 N2 O2 | Zn6 Si2 N4 O4 | C2 | 5 | null | 2025-11-12 12:55:42 | 1,064 | 2.38079 | 2.332224 | 2.322983 | 0.048566 | 0.009241 | 0.057807 | 0.057807 | -44.054845 | 0.021421 | 0.016401 | 0.015799 | -44.543324 | 0.002226 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112479173394692, 0.001420578938413, -1.8773919028922428], [-0.847394152437307, 4.06211177063874, -1.853544549463392], [0.0071157490112554, -0.0111305499537891, 5.541830232994412]], "pbc": [true, true, true], "a": 4.52... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112479173394692, 0.0014205789384129533, -1.8773919028922428], [-0.847394152437307, 4.06211177063874, -1.853544549463392], [0.007115749011255381, -0.01113054995378912, 5.541830232994412]], "pbc": [true, true, true], "a... | 0.017874 | 0.021421 | [
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mtgn_3268705_Zn1Ag2Ge1Te4 | Zn1 Ag2 Ge1 Te4 | Zn2 Ag4 Ge2 Te8 | I-42m | 121 | null | 2025-11-12 12:47:36 | 1,064 | 2.855625 | 2.891327 | 2.891388 | 0.035702 | 0.000061 | 0.035763 | 0.035763 | -24.898357 | 0.937973 | 1.058666 | 1.610939 | -25.57332 | 0.009652 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.677471690890576, 0.0045180663446452, -2.439679308744467], [-1.055389411641275, 5.578085710569856, -2.441871633128943], [0.0391155032154801, 0.0505228186295488, 7.910567568070729]], "pbc": [true, true, true], "a": 6.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.677471690890576, 0.0045180663446452015, -2.439679308744467], [-1.055389411641275, 5.578085710569856, -2.441871633128943], [0.0391155032154801, 0.05052281862954881, 7.910567568070729]], "pbc": [true, true, true], "a": ... | 1.202526 | 1.610939 | [
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0.0677568... | 1 | 1 | 0.124102 | 0.414593 | 0.124956 | 0.408109 | mattergen | mattergen_base |
mtgn_2950678_Zn1Cu2B1S4 | Zn1 Cu2 B1 S4 | Zn2 Cu4 B2 S8 | I-42m | 121 | null | 2025-11-12 12:17:47 | 1,064 | 1.663516 | 1.611812 | 1.723533 | 0.051704 | 0.111722 | 0.060018 | 0.111722 | -35.084708 | 1.152078 | 1.150103 | 0.777153 | -36.065617 | 0.002161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677103678216016, -0.0016900498981558, -2.098146735973301], [-0.9375394513913545, 4.583236410646321, -2.0969883817414905], [-0.0303648613441344, -0.0375697353579237, 6.198064327446003]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677103678216016, -0.0016900498981558326, -2.098146735973301], [-0.9375394513913545, 4.583236410646321, -2.0969883817414905], [-0.030364861344134405, -0.03756973535792373, 6.198064327446003]], "pbc": [true, true, true]... | 1.026445 | 1.152078 | [
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0.0080... | 6 | 6 | 0.103854 | 0.079428 | 0.101139 | 0.08009 | mattergen | mattergen_base |
mtgn_868140_Zn2Te2H2 | Zn2 Te2 H2 | Zn2 Te2 H2 | P-1 | 2 | 0.009043 | 2025-11-12 11:29:23 | 1,064 | 3.692702 | 3.729538 | 2.478383 | 0.036836 | 1.251155 | 1.214319 | 1.251155 | -16.757581 | 0.37543 | 0.371829 | 0.045655 | -17.145863 | 0.004113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.310047369235829, 0.0014702028553746, 0.8973175291202427], [2.0481583978683764, 3.779751506833261, 0.9631766552399745], [0.059866974308298, -0.074303385155627, 10.140513088300642]], "pbc": [true, true, true], "a": 4.40... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.310047369235829, 0.00147020285537463, 0.8973175291202427], [2.0481583978683764, 3.779751506833261, 0.9631766552399745], [0.05986697430829799, -0.07430338515562704, 10.140513088300642]], "pbc": [true, true, true], "a":... | 0.264304 | 0.37543 | [
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0.0013... | 6 | 6 | 0.110447 | 0.021341 | 0.115766 | 0.018592 | mattergen | mattergen_base |
mtgn_771334_Zn2P2S6 | Zn2 P2 S6 | Zn2 P2 S6 | P-31m | 162 | 0.002296 | 2025-11-12 11:43:54 | 1,064 | 2.850335 | 2.850247 | 2.329536 | 0.000088 | 0.520711 | 0.520799 | 0.520799 | -41.827922 | 0.014472 | 0.014472 | 0.006181 | -42.214539 | 0.000953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.026354439017867, -0.0015467645227739, -0.0012776920356364], [-3.011325515512347, 5.219808707860759, -0.0026809793307797], [-0.0007470903428, -0.0010232309061978, 7.107063199184372]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.026354439017867, -0.0015467645227739276, -0.0012776920356363723], [-3.011325515512347, 5.219808707860759, -0.002680979330779684], [-0.0007470903427999929, -0.0010232309061978064, 7.107063199184372]], "pbc": [true, tru... | 0.011709 | 0.014472 | [
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0.007315135... | 6 | 6 | 0.084182 | 0.045121 | 0.083596 | 0.044893 | mattergen | mattergen_base |
mtgn_1300304_Zn1In1Br8 | Zn1 In1 Br8 | Zn1 In1 Br8 | P1 | 1 | 0.003834 | 2025-11-12 12:23:36 | 1,064 | 1.894692 | 1.579502 | 1.620268 | 0.315191 | 0.040767 | 0.274424 | 0.315191 | -22.222346 | 1.011167 | 0.661759 | 0.358984 | -22.949026 | 0.046846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.324356451871332, -0.0719705614302017, -0.3463353689889018], [-2.983185910077365, 7.314523791589995, 0.7983852926049917], [-0.299259774173079, 0.4046269773409494, 8.323974273802799]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.324356451871332, -0.07197056143020168, -0.3463353689889018], [-2.983185910077365, 7.314523791589995, 0.7983852926049917], [-0.29925977417307903, 0.4046269773409494, 8.323974273802799]], "pbc": [true, true, true], "a":... | 0.677303 | 1.011167 | [
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0.001... | 6 | 6 | 0.134855 | -0.032713 | 0.124077 | -0.030439 | mattergen | mattergen_base |
mtgn_3540624_Zn2Sn1Ge1N4 | Zn2 Sn1 Ge1 N4 | Zn4 Sn2 Ge2 N8 | I-42m | 121 | 0.003444 | 2025-11-12 13:08:40 | 1,064 | 2.003871 | 2.017953 | 2.125045 | 0.014083 | 0.107091 | 0.121174 | 0.121174 | -44.181744 | 0.208322 | 0.207933 | 0.205949 | -44.880207 | 0.00516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275843401243274, -3.97922373771e-05, -1.9021363302777405], [-0.8469132249918924, 4.190518992054834, -1.9033684110144085], [-0.0173003680334692, -0.0194522656509582, 5.7166892272787475]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275843401243274, -3.9792237377093494e-05, -1.9021363302777405], [-0.8469132249918924, 4.190518992054834, -1.9033684110144085], [-0.01730036803346921, -0.019452265650958162, 5.7166892272787475]], "pbc": [true, true, tr... | 0.207401 | 0.208322 | [
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0.00287... | 2 | 2 | 0.165076 | 0.073931 | 0.16618 | 0.073742 | mattergen | mattergen_base |
mtgn_991578_Zn5Se5 | Zn5 Se5 | Zn5 Se5 | P3m1 | 156 | 0.000143 | 2025-11-12 11:30:39 | 1,064 | 3.035301 | 3.034209 | 3.400502 | 0.001092 | 0.366293 | 0.365201 | 0.366293 | -30.126821 | 1.530639 | 1.530662 | 1.396573 | -30.888721 | 0.002929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058066177256292, -0.0053856873970101, 0.0007977569911305], [-2.0248674958827757, 3.516778234402228, 0.0055543919947653], [-0.0027269229205088, -0.0284723108557391, 16.602591408774018]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058066177256292, -0.00538568739701006, 0.0007977569911305043], [-2.0248674958827757, 3.516778234402228, 0.005554391994765299], [-0.0027269229205088147, -0.028472310855739123, 16.602591408774018]], "pbc": [true, true, ... | 1.485958 | 1.530662 | [
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0.02... | 1 | 1 | 0.02263 | 0.120763 | 0.02263 | 0.120775 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3393394_Zn2I4 | Zn2 I4 | Zn1 I2 | P-4m2 | 115 | 0.000182 | 2025-11-12 11:57:09 | 1,064 | 2.172178 | 2.17227 | 2.151662 | 0.000092 | 0.020609 | 0.020517 | 0.020609 | -11.898176 | 0.007642 | 0.007596 | 0.006902 | -12.331133 | 0.000605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.56727174521993, 0.001516395881144, -2.1991710900186527], [-0.8771442329958149, 5.510897160456671, -2.2140119730203134], [-0.0363882807573582, -0.0380663258858263, 8.090300916144137]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.56727174521993, 0.0015163958811439961, -2.1991710900186527], [-0.8771442329958149, 5.510897160456671, -2.2140119730203134], [-0.03638828075735823, -0.038066325885826285, 8.090300916144137]], "pbc": [true, true, true],... | 0.00738 | 0.007642 | [
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0.0526050... | [
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0.052592784... | 1 | 1 | 0.039772 | 0.023926 | 0.039938 | 0.023466 | mattergen | mattergen_base |
mtgn_3053903_Zn1Br2 | Zn1 Br2 | Zn1 Br2 | P-4m2 | 115 | 0.000968 | 2025-11-12 12:37:01 | 1,064 | 1.93985 | 1.940056 | 1.906938 | 0.000206 | 0.033118 | 0.032912 | 0.033118 | -7.08644 | 0.004124 | 0.004124 | 0.003566 | -7.274582 | 0.003154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9708911775014823, -0.0136639811509331, 0.0378504083115171], [0.0376595355310916, 3.972140506005942, 0.0644660432156824], [-0.0053318395505281, -0.0088917565560072, 6.494606476947233]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9708911775014823, -0.013663981150933101, 0.03785040831151709], [0.03765953553109159, 3.972140506005942, 0.06446604321568242], [-0.005331839550528078, -0.00889175655600716, 6.494606476947233]], "pbc": [true, true, true... | 0.003938 | 0.004124 | [
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0.0158... | 6 | 6 | 0.020887 | 0.000212 | 0.019524 | 0.000051 | mattergen | mattergen_base |
mtgn_990084_Zn2P2Se6 | Zn2 P2 Se6 | Zn2 P2 Se6 | P-1 | 2 | -0.000642 | 2025-11-12 11:38:36 | 1,064 | 3.004177 | 2.961065 | 2.81174 | 0.043112 | 0.149325 | 0.192437 | 0.192437 | -36.709651 | 0.027928 | 0.024586 | 0.019507 | -37.268166 | 0.011223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.103464947918469, -0.0713027010250315, 2.561854948457944], [1.7630983788696477, 5.708884593325248, 2.776352201220745], [-0.0092508284892111, -0.0417932909323362, 7.667469574433192]], "pbc": [true, true, true], "a": 6.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.103464947918469, -0.07130270102503149, 2.561854948457944], [1.7630983788696477, 5.708884593325248, 2.776352201220745], [-0.009250828489211086, -0.041793290932336226, 7.667469574433192]], "pbc": [true, true, true], "a"... | 0.024007 | 0.027928 | [
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0.... | 1 | 1 | 0.203978 | 0.030138 | 0.203749 | 0.027436 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3669111_Zn1Hg1H1N1 | Zn1 Hg1 H1 N1 | Zn1 Hg1 H1 N1 | P1 | 1 | null | 2025-11-12 12:01:31 | 1,064 | 3.270762 | 3.349311 | 2.690804 | 0.078549 | 0.658507 | 0.579958 | 0.658507 | -13.151428 | 0.230619 | 0.25453 | 0.126988 | -13.541285 | 0.016141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3259607054438525, 0.0034850145837744, 0.640606226861578], [1.6312857595179833, 2.9273991950453215, 0.4679629542758982], [0.0862448346039362, 0.1462297808066156, 7.314743004469407]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3259607054438525, 0.003485014583774426, 0.640606226861578], [1.6312857595179833, 2.9273991950453215, 0.4679629542758982], [0.08624483460393623, 0.1462297808066156, 7.314743004469407]], "pbc": [true, true, true], "a": ... | 0.204046 | 0.25453 | [
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-0.00736... | 6 | 6 | 0.266315 | 0.033671 | 0.267717 | 0.038959 | mattergen | mattergen_base |
mtgn_658422_Zn1H1S1Cl1 | Zn1 H1 S1 Cl1 | Zn1 H1 S1 Cl1 | Pm | 6 | 0.000009 | 2025-11-12 12:02:30 | 1,064 | 2.013486 | 1.952386 | 1.901633 | 0.061099 | 0.050753 | 0.111853 | 0.111853 | -13.213066 | 0.004917 | 0.003406 | 0.002761 | -13.45142 | 0.004132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9213668218928204, 0.0018253307614303, 0.002402229524618], [-0.0061264707002022, 3.3226358710775297, -1.8499330824930276], [0.0013729768249843, -0.1033789613122399, 6.7179520524860745]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9213668218928204, 0.0018253307614303322, 0.0024022295246179954], [-0.00612647070020218, 3.3226358710775297, -1.8499330824930276], [0.0013729768249842718, -0.10337896131223986, 6.7179520524860745]], "pbc": [true, true,... | 0.003695 | 0.004917 | [
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-0.0... | 6 | 6 | 0.091895 | 0.072604 | 0.091102 | 0.072741 | mattergen | mattergen_base |
mtgn_779490_Zn2Cl4 | Zn2 Cl4 | Zn2 Cl4 | Pmc2_1 | 26 | 0.000244 | 2025-11-12 12:19:10 | 1,064 | 1.780142 | 1.77429 | 1.76003 | 0.005852 | 0.01426 | 0.020112 | 0.020112 | -16.435963 | 0.002359 | 0.002311 | 0.002131 | -16.795338 | 0.011752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6099284430301104, 1.0495354797614698, 0.0004848771233787], [1.8032768966126265, 7.121597013190133, 0.0121153999356143], [0.0034539985745381, -0.0113184560116049, 7.230781132662664]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6092426650388894, 1.0493731768458887, 0.000482395932276508], [1.8032504173570658, 7.119408484905599, 0.012100290225006426], [0.0034515892896023826, -0.011327042189051229, 7.229205963443397]], "pbc": [true, true, true]... | 0.002267 | 0.002359 | [
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-0.... | 6 | 6 | 0.010372 | -0.050132 | 0.01081 | -0.049801 | mattergen | mattergen_base |
mtgn_986032_Zn4Cu1Te5 | Zn4 Cu1 Te5 | Zn8 Cu2 Te10 | Cm | 8 | 0.001117 | 2025-11-12 13:01:22 | 1,064 | 2.721533 | 2.665231 | 2.790616 | 0.056302 | 0.125385 | 0.069083 | 0.125385 | -27.500421 | 0.713752 | 1.084277 | 0.750426 | -28.603233 | 0.002552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.15486142548232, -0.0015585088777591, 1.2541602538609773], [2.63937301933017, 9.223342971524362, -1.2228918948993641], [0.0018588181432855, -0.0070184238327007, 7.5130964449311435]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.15486142548232, -0.0015585088777591433, 1.2541602538609773], [2.63937301933017, 9.223342971524362, -1.2228918948993641], [0.0018588181432855114, -0.007018423832700694, 7.5130964449311435]], "pbc": [true, true, true], ... | 0.849485 | 1.084277 | [
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0.0430941... | [
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0.0430896708... | 1 | 1 | 0.010386 | 0.14551 | 0.010003 | 0.145945 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3275514_Zn3P1Br3 | Zn3 P1 Br3 | Zn6 P2 Br6 | Cm | 8 | 0.000573 | 2025-11-12 13:01:21 | 1,064 | 2.482742 | 2.374458 | 2.372986 | 0.108284 | 0.001472 | 0.109756 | 0.109756 | -18.246199 | 0.03325 | 0.012276 | 0.012727 | -18.748779 | 0.006306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8382679681057885, 0.0040487826833133, -1.1558229221777596], [-0.3463541061225669, 7.120489195487795, -1.1390485147582134], [0.0267990504002695, -0.0088900269725634, 7.041151559170512]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8382679681057885, 0.004048782683313301, -1.1558229221777596], [-0.3463541061225669, 7.120489195487795, -1.1390485147582134], [0.02679905040026945, -0.008890026972563404, 7.041151559170512]], "pbc": [true, true, true],... | 0.019418 | 0.03325 | [
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0.024... | 6 | 6 | 0.058355 | 0.090786 | 0.058026 | 0.090433 | mattergen | mattergen_base |
mtgn_1285045_Zn1Se3 | Zn1 Se3 | Zn2 Se6 | Cm | 8 | 0.037798 | 2025-11-12 11:33:12 | 1,064 | 1.73995 | 1.108368 | 2.495905 | 0.631582 | 1.387536 | 0.755954 | 1.387536 | -12.022174 | 0.9104 | 2.65742 | 0.730917 | -12.381769 | 0.025817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.053440831319615, -0.1326218542601521, 0.8417780768187799], [1.8132980520628879, 3.34282764393742, 0.8060997146970519], [0.4729550288350285, -0.2829820354404987, 8.200126257351835]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.053440831319615, -0.13262185426015213, 0.8417780768187799], [1.8132980520628879, 3.34282764393742, 0.8060997146970519], [0.47295502883502855, -0.2829820354404987, 8.200126257351835]], "pbc": [true, true, true], "a": 4... | 1.432912 | 2.65742 | [
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0.0... | [
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0... | 1 | 1 | 0.234614 | 0.321205 | 0.224988 | 0.290802 | mattergen | mattergen_base |
mtgn_765834_Zn2Bi2Cl2O4 | Zn2 Bi2 Cl2 O4 | Zn1 Bi1 Cl1 O2 | P4mm | 99 | 0.001994 | 2025-11-12 12:36:52 | 1,064 | 2.282553 | 2.282443 | 2.154397 | 0.00011 | 0.128046 | 0.128155 | 0.128155 | -46.606285 | 0.0069 | 0.0069 | 0.005315 | -46.945221 | 0.003375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5525457973819154, -0.002454915962058, -8.99244792698e-05], [0.0037825199068174, 5.552548174822664, -0.0006495035050985], [-0.0003140865916851, 0.0013845888409576, 6.041979544853057]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5525457973819154, -0.002454915962058033, -8.992447926975226e-05], [0.0037825199068174152, 5.552548174822664, -0.0006495035050984523], [-0.00031408659168511273, 0.0013845888409576368, 6.041979544853057]], "pbc": [true,... | 0.006372 | 0.0069 | [
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-0.0... | 0 | 0 | 0.079744 | 0.080958 | 0.080275 | 0.088424 | mattergen | mattergen_base |
mtgn_786413_Zn1Ga2Si1N4 | Zn1 Ga2 Si1 N4 | Zn2 Ga4 Si2 N8 | I-42m | 121 | null | 2025-11-12 12:11:55 | 1,064 | 2.416599 | 2.416599 | 2.420301 | 0 | 0.003702 | 0.003702 | 0.003702 | -50.56285 | 0.007014 | 0.007076 | 0.00754 | -51.030167 | 0.005038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.099376207683944, -0.0007516523625607, -1.8842121830314893], [-0.8655746914624123, 4.007130474126271, -1.8833586297958305], [0.0021124916108721, 0.0008483663240215, 5.402509877244501]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.099376207683944, -0.0007516523625606673, -1.8842121830314893], [-0.8655746914624123, 4.007130474126271, -1.8833586297958305], [0.0021124916108720706, 0.0008483663240215133, 5.402509877244501]], "pbc": [true, true, tru... | 0.00721 | 0.00754 | [
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-0.0533... | 2 | 2 | 0.092405 | 0.022461 | 0.092965 | 0.022396 | mattergen | mattergen_base |
mtgn_3334206_Zn1Ga3Sb4 | Zn1 Ga3 Sb4 | Zn2 Ga6 Sb8 | I-42m | 121 | -0.000009 | 2025-11-12 12:10:56 | 1,064 | 4.702918 | 4.69392 | 4.696204 | 0.008998 | 0.002284 | 0.006713 | 0.008998 | -27.219898 | 1.092077 | 0.975645 | 0.539106 | -27.840734 | 0.002279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.663680648497377, -0.0029631820017803, -2.5326396961907025], [-1.1292121247201818, 5.5485643084182925, -2.535166763835818], [-0.0062363290448297, -0.0018235864777693, 7.592128355966822]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.663680648497377, -0.0029631820017802834, -2.5326396961907025], [-1.1292121247201818, 5.5485643084182925, -2.535166763835818], [-0.006236329044829684, -0.0018235864777693424, 7.592128355966822]], "pbc": [true, true, tr... | 0.868943 | 1.092077 | [
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mtgn_3056365_Zn1Rh1Au2O4 | Zn1 Rh1 Au2 O4 | Zn2 Rh2 Au4 O8 | C2/m | 12 | null | 2025-11-12 11:33:36 | 1,064 | 3.108737 | 2.821929 | 2.880862 | 0.286809 | 0.058934 | 0.227875 | 0.286809 | -39.976896 | 0.30781 | 0.406424 | 0.472723 | -40.163208 | 0.010004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0248909345916184, -0.0005282409925475, 0.7541333648227664], [-0.2018049165356605, 5.443625270141132, 0.8280275052563709], [0.0036331313085213, 0.0117720531869637, 6.4043545889835105]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0248909345916184, -0.0005282409925475441, 0.7541333648227664], [-0.20180491653566046, 5.443625270141132, 0.8280275052563709], [0.0036331313085212792, 0.01177205318696369, 6.4043545889835105]], "pbc": [true, true, true... | 0.395652 | 0.472723 | [
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0.0567788... | 6 | 6 | 0.774644 | 0.119118 | 0.779391 | 0.119254 | mattergen | mattergen_base |
mtgn_3184719_Zn2Si1Sn1N4 | Zn2 Si1 Sn1 N4 | Zn4 Si2 Sn2 N8 | I-42m | 121 | 0.005983 | 2025-11-12 13:14:40 | 1,064 | 2.15124 | 2.201683 | 2.558365 | 0.050444 | 0.356682 | 0.407125 | 0.407125 | -47.458842 | 0.333064 | 0.308559 | 0.155021 | -47.969578 | 0.002961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1981991353974655, 0.002749944183953, -1.8523568230692427], [-0.8202346190682368, 4.117026131303206, -1.8533774010226123], [-0.0262026641965159, -0.0308081339697833, 5.623681742729273]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1981991353974655, 0.0027499441839530453, -1.8523568230692427], [-0.8202346190682368, 4.117026131303206, -1.8533774010226123], [-0.026202664196515922, -0.030808133969783286, 5.623681742729273]], "pbc": [true, true, tru... | 0.265548 | 0.333064 | [
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mtgn_987955_Zn4Hg1S5 | Zn4 Hg1 S5 | Zn8 Hg2 S10 | Cm | 8 | 0.001035 | 2025-11-12 12:51:59 | 1,064 | 2.977766 | 3.023252 | 2.971107 | 0.045486 | 0.052145 | 0.006659 | 0.052145 | -31.840641 | 0.496883 | 0.241148 | 0.168456 | -32.646229 | 0.002068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.814549681493416, -3.7626247415e-06, 0.8701900086085202], [2.2094886116339327, 6.359563393609115, -0.8894829703200221], [-0.0057082665350346, -0.0140841808018339, 8.822622854164049]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.814549681493416, -3.762624741513193e-06, 0.8701900086085202], [2.2094886116339327, 6.359563393609115, -0.8894829703200221], [-0.005708266535034617, -0.01408418080183389, 8.822622854164049]], "pbc": [true, true, true],... | 0.302162 | 0.496883 | [
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0.... | 6 | 6 | 0.047366 | 0.087274 | 0.047432 | 0.086741 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_676617_Zn1In1Cu2Te4 | Zn1 In1 Cu2 Te4 | Zn2 In2 Cu4 Te8 | I-42m | 121 | 0.000715 | 2025-11-12 11:54:36 | 1,064 | 2.317628 | 2.447184 | 2.72354 | 0.129556 | 0.276356 | 0.405912 | 0.405912 | -25.739937 | 0.718817 | 0.673059 | 0.597972 | -26.862925 | 0.001418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.662049423037892, 0.0010907072348256, -2.4982147077227355], [-1.1033567351812843, 5.552880283013133, -2.5015082718363155], [-0.0634856529985308, -0.0726375784413005, 7.525516584090879]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.662049423037892, 0.0010907072348255533, -2.4982147077227355], [-1.1033567351812843, 5.552880283013133, -2.5015082718363155], [-0.0634856529985308, -0.07263757844130055, 7.525516584090879]], "pbc": [true, true, true], ... | 0.663283 | 0.718817 | [
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0.0264361... | 1 | 1 | 0.114179 | 0.196213 | 0.114365 | 0.196711 | mattergen | mattergen_base |
mtgn_3701402_Zn1Pd1F6 | Zn1 Pd1 F6 | Zn2 Pd2 F12 | C2 | 5 | 0.001281 | 2025-11-12 11:34:05 | 1,064 | 1.773931 | 1.915456 | 1.931548 | 0.141524 | 0.016092 | 0.157616 | 0.157616 | -30.342269 | 0.005637 | 0.008379 | 0.008724 | -30.84263 | 0.007533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.250805485958165, 0.0640331619564667, -0.8942483312325196], [-1.4196034122420562, 4.445471109071558, -2.6819757687211134], [-0.0076949569909903, 0.0039012061337926, 5.382305677410663]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.250805485958165, 0.06403316195646667, -0.8942483312325196], [-1.4196034122420562, 4.445471109071558, -2.6819757687211134], [-0.00769495699099032, 0.003901206133792615, 5.382305677410663]], "pbc": [true, true, true], "... | 0.00758 | 0.008724 | [
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-0.1235... | 6 | 6 | 0.227922 | 0.247385 | 0.227491 | 0.235635 | mattergen | mattergen_base |
mtgn_3545532_Zn1Cd1I4 | Zn1 Cd1 I4 | Zn2 Cd2 I8 | I-42m | 121 | 0.000067 | 2025-11-12 12:28:50 | 1,064 | 2.149457 | 2.149946 | 2.136037 | 0.000488 | 0.013908 | 0.01342 | 0.013908 | -11.58141 | 0.008165 | 0.008116 | 0.00742 | -11.973222 | 0.000562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.708367089081215, 0.0010813678305884, -2.310616241036999], [-0.927367566424641, 5.651072029198726, -2.3102074811125846], [0.0017557874008052, -0.0094576881503371, 8.236804640418207]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.708367089081215, 0.001081367830588362, -2.310616241036999], [-0.927367566424641, 5.651072029198726, -2.3102074811125846], [0.0017557874008052132, -0.009457688150337137, 8.236804640418207]], "pbc": [true, true, true], ... | 0.007901 | 0.008165 | [
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0.03829635... | 1 | 1 | 0.065713 | 0.011505 | 0.065729 | 0.011595 | mattergen | mattergen_base |
mtgn_780118_Zn1Te1O4 | Zn1 Te1 O4 | Zn2 Te2 O8 | Cmmm | 65 | 0.00153 | 2025-11-12 11:23:39 | 1,064 | 2.671026 | 2.49275 | 2.40553 | 0.178277 | 0.08722 | 0.265497 | 0.265497 | -30.465702 | 0.731835 | 0.39294 | 0.444829 | -30.685926 | 0.000261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1060465408842295, -9.02622722596e-05, 0.0012704373309135], [2.46218867748e-05, 4.7923674579480195, 0.4903402266416533], [-0.0014788846087795, 0.0334593953130688, 4.818146441341203]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1060465408842295, -9.02622722595511e-05, 0.001270437330913524], [2.4621886774800255e-05, 4.7923674579480195, 0.49034022664165333], [-0.0014788846087795391, 0.03345939531306883, 4.818146441341203]], "pbc": [true, true,... | 0.523201 | 0.731835 | [
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-0.0... | 0 | 0 | 0.104718 | 0.042698 | 0.10472 | 0.043472 | mattergen | mattergen_base |
mtgn_3346552_Zn2Sn1Te4 | Zn2 Sn1 Te4 | Zn4 Sn2 Te8 | I-4 | 82 | 0.005345 | 2025-11-12 13:06:49 | 1,064 | 3.940363 | 3.930641 | 3.995383 | 0.009722 | 0.064742 | 0.055019 | 0.064742 | -20.771288 | 0.648354 | 0.596353 | 0.442924 | -21.221464 | 0.004078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5751793457148136, 0.0088338356993363, -2.4920557933192593], [-1.1228302142483744, 5.454983288243236, -2.497027470482389], [0.0425006059212766, 0.0662139736021969, 7.571572633571411]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5751793457148136, 0.008833835699336273, -2.4920557933192593], [-1.1228302142483744, 5.454983288243236, -2.497027470482389], [0.04250060592127659, 0.0662139736021969, 7.571572633571411]], "pbc": [true, true, true], "a"... | 0.562544 | 0.648354 | [
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0.06754145... | 1 | 1 | 0.19903 | 0.505064 | 0.201677 | 0.506494 | mattergen | mattergen_base |
mtgn_3368476_Zn3Hg1Te4 | Zn3 Hg1 Te4 | Zn6 Hg2 Te8 | Cm | 8 | 0.001365 | 2025-11-12 13:05:05 | 1,064 | 2.996236 | 2.974569 | 2.957559 | 0.021668 | 0.017009 | 0.038677 | 0.038677 | -19.043461 | 0.172433 | 0.166612 | 0.173082 | -19.695843 | 0.002983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2892998592732505, 0.0007043489688376, -1.1504196218516707], [-0.9259361858523257, 6.830480099246691, -3.44316282063792], [-0.0026179064073611, -0.0090298947962285, 8.553466594338223]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2892998592732505, 0.0007043489688376458, -1.1504196218516707], [-0.9259361858523257, 6.830480099246691, -3.44316282063792], [-0.002617906407361096, -0.009029894796228522, 8.553466594338223]], "pbc": [true, true, true]... | 0.170709 | 0.173082 | [
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0.0495435621... | 1 | 1 | 0.100595 | 0.238699 | 0.100578 | 0.238781 | mattergen | mattergen_base |
mtgn_592209_Zn2In1P1N4 | Zn2 In1 P1 N4 | Zn4 In2 P2 N8 | I-42m | 121 | 0.001805 | 2025-11-12 13:17:08 | 1,064 | 2.64599 | 2.635336 | 2.590739 | 0.010654 | 0.044598 | 0.055251 | 0.055251 | -45.526506 | 0.029384 | 0.028251 | 0.022966 | -46.181103 | 0.007977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.178118553051545, 0.0094388396606054, -2.0006559967815676], [-0.968287065123929, 4.063693011513488, -2.0027284622518096], [0.0604884532613404, 0.0793156792718814, 5.488836195466575]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.178118553051545, 0.009438839660605432, -2.0006559967815676], [-0.968287065123929, 4.063693011513488, -2.0027284622518096], [0.06048845326134037, 0.07931567927188145, 5.488836195466575]], "pbc": [true, true, true], "a"... | 0.026867 | 0.029384 | [
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-0.0... | 2 | 2 | 0.166261 | 0.049692 | 0.166764 | 0.047905 | mattergen | mattergen_base |
mtgn_3595989_Zn1Hg1As1H1O5 | Zn1 Hg1 As1 H1 O5 | Zn1 Hg1 As1 H1 O5 | P1 | 1 | 0.00125 | 2025-11-12 12:01:45 | 1,064 | 2.034019 | 1.883965 | 1.863282 | 0.150054 | 0.020683 | 0.170737 | 0.170737 | -43.546678 | 0.005924 | 0.005096 | 0.004535 | -43.86478 | 0.014741 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.493587428239985, -0.0222853265484219, 0.8598572505931203], [2.083607636001718, 4.046725357149092, 1.9436433961267547], [-0.1053063671623284, -0.0070541024952906, 6.286585788628668]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.495557055333753, -0.024051434117284592, 0.8578573209551609], [2.082333282466876, 4.044823871229225, 1.9436762214128278], [-0.10781761726690868, -0.0062578036081430075, 6.287802074905655]], "pbc": [true, true, true], "... | 0.005185 | 0.005924 | [
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mtgn_3167109_Zn4S2N1F1 | Zn4 S2 N1 F1 | Zn8 S4 N2 F2 | I-4 | 82 | null | 2025-11-12 12:50:36 | 1,064 | 2.702138 | 2.694599 | 2.664322 | 0.007539 | 0.030277 | 0.037816 | 0.037816 | -28.954769 | 0.108396 | 0.103262 | 0.079457 | -29.869736 | 0.00378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712110263614674, 0.0022765737480214, -2.1052180830378022], [-0.9392964565023815, 4.618004255017691, -2.10065497253881], [-0.0148624869382326, -0.0211874083968483, 6.29905587065532]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712110263614674, 0.002276573748021397, -2.1052180830378022], [-0.9392964565023815, 4.618004255017691, -2.10065497253881], [-0.014862486938232552, -0.02118740839684833, 6.29905587065532]], "pbc": [true, true, true], "a... | 0.097038 | 0.108396 | [
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mtgn_2870304_Zn1H3Br2N1 | Zn1 H3 Br2 N1 | Zn2 H6 Br4 N2 | Cm | 8 | -0.000888 | 2025-11-12 12:11:07 | 1,064 | 1.710674 | 1.70009 | 1.73609 | 0.010584 | 0.036 | 0.025415 | 0.036 | -27.190276 | 0.002543 | 0.002412 | 0.002736 | -27.52607 | 0.02689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.686204511243925, 0.0409568059240055, 3.342487656791101], [2.085380365349229, 4.767801505300445, 2.947758379037713], [0.2708565725272419, 0.2695279344846707, 5.908172098420819]], "pbc": [true, true, true], "a": 6.59597... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.686204511243925, 0.04095680592400553, 3.342487656791101], [2.085380365349229, 4.767801505300445, 2.947758379037713], [0.2708565725272419, 0.26952793448467066, 5.908172098420819]], "pbc": [true, true, true], "a": 6.595... | 0.002564 | 0.002736 | [
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-0.00... | 6 | 6 | 0.101602 | 0.044561 | 0.101791 | 0.043562 | mattergen | mattergen_base |
mtgn_1307333_Zn1Cd3S4 | Zn1 Cd3 S4 | Zn2 Cd6 S8 | I-42m | 121 | 0.000916 | 2025-11-12 12:29:04 | 1,064 | 2.762493 | 2.77463 | 2.828526 | 0.012137 | 0.053896 | 0.066033 | 0.066033 | -25.239539 | 0.666608 | 0.655493 | 0.605439 | -25.922901 | 0.000197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.310569368229317, 0.0020515986415381, -2.3786335246788908], [-1.067136373617169, 5.202720830901919, -2.3787766701383757], [0.0003970763225515, 0.0028937740053496, 7.120797622278392]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.310569368229317, 0.0020515986415380683, -2.3786335246788908], [-1.067136373617169, 5.202720830901919, -2.3787766701383757], [0.0003970763225514918, 0.0028937740053496066, 7.120797622278392]], "pbc": [true, true, true]... | 0.642513 | 0.666608 | [
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mtgn_3513026_Zn1Cd1Ge1S4 | Zn1 Cd1 Ge1 S4 | Zn2 Cd2 Ge2 S8 | I-4 | 82 | 0.001597 | 2025-11-12 12:26:09 | 1,064 | 2.605262 | 2.60267 | 2.597711 | 0.002592 | 0.00496 | 0.007552 | 0.007552 | -26.637356 | 0.013857 | 0.013909 | 0.014186 | -27.074085 | 0.003712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.112984742725641, 0.0009233152399947, -2.592421048641452], [-1.3129045484565367, 4.9403576705428005, -2.5910612345996626], [0.0948308127386092, 0.1222950544381538, 6.527185054791912]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.112984742725641, 0.0009233152399947119, -2.592421048641452], [-1.3129045484565367, 4.9403576705428005, -2.5910612345996626], [0.09483081273860917, 0.12229505443815376, 6.527185054791912]], "pbc": [true, true, true], "... | 0.013984 | 0.014186 | [
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mtgn_1355444_Zn6N4 | Zn6 N4 | Zn9 N6 | R-3m | 166 | 0.00914 | 2025-11-12 13:01:59 | 1,064 | 2.537433 | 2.645066 | 3.217553 | 0.107634 | 0.572487 | 0.680121 | 0.680121 | -38.883386 | 1.111695 | 1.101806 | 0.130954 | -39.858276 | 0.006851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.334517628910498, 0.0018878543551885, -0.9195408508626717], [-0.2576504172838743, 5.9235339215249, -0.920148744915389], [0.0856749801231422, 0.0348339066104518, 6.819168700122322]], "pbc": [true, true, true], "a": 3.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.334517628910498, 0.0018878543551884542, -0.9195408508626717], [-0.25765041728387433, 5.9235339215249, -0.920148744915389], [0.08567498012314219, 0.034833906610451784, 6.819168700122322]], "pbc": [true, true, true], "a... | 0.781485 | 1.111695 | [
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mtgn_3679654_Zn1S5 | Zn1 S5 | Zn1 S5 | P1 | 1 | 0.035202 | 2025-11-12 11:36:04 | 1,064 | 2.749932 | 2.51424 | 3.033858 | 0.235691 | 0.519617 | 0.283926 | 0.519617 | -21.815135 | 0.069456 | 0.078135 | 0.138899 | -22.058987 | 0.052989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.704603178270767, -0.1702116232113038, -1.2569724913975169], [-2.2680072836836063, 3.9994875351279666, 0.8728650503967776], [0.1242878394364249, 0.2292004686003713, 7.208747269885041]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.704603178270767, -0.17021162321130376, -1.2569724913975169], [-2.2680072836836063, 3.9994875351279666, 0.8728650503967776], [0.12428783943642488, 0.22920046860037133, 7.208747269885041]], "pbc": [true, true, true], "a... | 0.095497 | 0.138899 | [
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mtgn_3161783_Zn1In1Ag2Te4 | Zn1 In1 Ag2 Te4 | Zn2 In2 Ag4 Te8 | I-42m | 121 | 0.000416 | 2025-11-12 11:53:51 | 1,064 | 2.312209 | 2.335333 | 2.802225 | 0.023124 | 0.466892 | 0.490015 | 0.490015 | -23.608093 | 1.030248 | 1.003883 | 0.587676 | -24.339796 | 0.004523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.847211130865376, -0.0064471322729361, -2.4406996571575923], [-1.0171114403412524, 5.753066997977048, -2.4537982379421615], [-0.1201237553754218, -0.1287014003858832, 7.920823161308658]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.847211130865376, -0.006447132272936114, -2.4406996571575923], [-1.0171114403412524, 5.753066997977048, -2.4537982379421615], [-0.12012375537542178, -0.12870140038588315, 7.920823161308658]], "pbc": [true, true, true],... | 0.873936 | 1.030248 | [
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mtgn_3150049_Zn2Cd1W1N4 | Zn2 Cd1 W1 N4 | Zn4 Cd2 W2 N8 | I-42m | 121 | null | 2025-11-12 13:31:43 | 1,064 | 2.846741 | 2.853759 | 2.885581 | 0.007018 | 0.031822 | 0.03884 | 0.03884 | -50.315793 | 0.015263 | 0.015541 | 0.016704 | -50.699055 | 0.001728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410069336929829, -0.0027170446528276, -2.129481709172028], [-1.0259674433638641, 4.288683350414408, -2.1305660184202284], [0.0339796376421286, 0.0445663806954918, 5.7008422816346025]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410069336929829, -0.0027170446528276436, -2.129481709172028], [-1.0259674433638641, 4.288683350414408, -2.1305660184202284], [0.03397963764212858, 0.04456638069549176, 5.7008422816346025]], "pbc": [true, true, true], ... | 0.015836 | 0.016704 | [
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mtgn_3253321_Zn2Ga1As1N4 | Zn2 Ga1 As1 N4 | Zn2 Ga1 As1 N4 | P-42m | 111 | null | 2025-11-12 13:30:10 | 1,064 | 1.960479 | 2.804555 | 1.959113 | 0.844075 | 0.845442 | 0.001366 | 0.845442 | -43.528672 | 0.923677 | 0.055927 | 0.922509 | -44.285702 | 0.004586 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504895444342016, -0.0008346296885258, -0.0017866143072881], [0.0006981965128016, 4.636060691307236, 0.0007513992833161], [0.0003342501631582, 0.001067123225055, 4.504407979393661]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504895444342016, -0.0008346296885257971, -0.0017866143072881415], [0.0006981965128016142, 4.636060691307236, 0.0007513992833160834], [0.0003342501631581679, 0.0010671232250550177, 4.504407979393661]], "pbc": [true, tr... | 0.634038 | 0.923677 | [
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mtgn_3481115_Zn2H2I2Br1N1 | Zn2 H2 I2 Br1 N1 | Zn2 H2 I2 Br1 N1 | P1 | 1 | null | 2025-11-12 13:29:12 | 1,064 | 2.003054 | 1.979324 | 1.96772 | 0.02373 | 0.011604 | 0.035334 | 0.035334 | -26.582139 | 0.005092 | 0.004976 | 0.004752 | -27.000793 | 0.00566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.309608899477723, 0.092272980130886, 1.9735687688924015], [-0.756049119487759, 5.15311459395846, 1.8221878179184279], [0.0619744219201998, 0.0407945487124016, 7.955749464970133]], "pbc": [true, true, true], "a": 5.6652... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.309608899477723, 0.09227298013088603, 1.9735687688924015], [-0.756049119487759, 5.15311459395846, 1.8221878179184279], [0.061974421920199765, 0.040794548712401575, 7.955749464970133]], "pbc": [true, true, true], "a": ... | 0.00494 | 0.005092 | [
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mtgn_3300127_Zn2In1Te4 | Zn2 In1 Te4 | Zn4 In2 Te8 | I-4 | 82 | 0.009072 | 2025-11-12 13:19:52 | 1,064 | 2.132106 | 2.20368 | 2.574224 | 0.071575 | 0.370543 | 0.442118 | 0.442118 | -19.391951 | 0.881406 | 0.867299 | 0.442638 | -20.040123 | 0.004693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.568773222413546, -0.0015220068218388, -2.4788685601605303], [-1.1032660068711813, 5.459662245394747, -2.485773507206111], [0.0129482212428933, 0.0172130996420038, 7.518174220690868]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.568773222413546, -0.0015220068218387663, -2.4788685601605303], [-1.1032660068711813, 5.459662245394747, -2.485773507206111], [0.012948221242893304, 0.01721309964200382, 7.518174220690868]], "pbc": [true, true, true], ... | 0.730448 | 0.881406 | [
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mtgn_3530162_Zn2Hg1Te3 | Zn2 Hg1 Te3 | Zn4 Hg2 Te6 | I-4m2 | 119 | 0.001204 | 2025-11-12 13:22:44 | 1,064 | 3.530874 | 3.529213 | 3.320048 | 0.001661 | 0.209165 | 0.210826 | 0.210826 | -13.94972 | 0.34289 | 0.344014 | 0.187934 | -14.397627 | 0.001535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3577586131351795, 0.0004882502354315, -0.9916566820259104], [-0.2268995415022354, 4.350301878273584, -0.9929478308639318], [0.0063230971464257, 0.0067623305974423, 10.082004323301549]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3577586131351795, 0.0004882502354314936, -0.9916566820259104], [-0.22689954150223543, 4.350301878273584, -0.9929478308639318], [0.006323097146425713, 0.006762330597442332, 10.082004323301549]], "pbc": [true, true, tru... | 0.291613 | 0.344014 | [
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mtgn_646523_Zn1Cd1I7 | Zn1 Cd1 I7 | Zn1 Cd1 I7 | P1 | 1 | 0.003994 | 2025-11-12 13:21:31 | 1,064 | 1.710969 | 2.565697 | 1.761697 | 0.854728 | 0.804 | 0.050728 | 0.854728 | -15.470166 | 0.122533 | 0.444636 | 0.23168 | -16.286364 | 0.027012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.216171045549045, -0.0238482435318607, 0.1425375333237481], [-3.467357124583361, 7.005156485498871, -0.0949360023396722], [-0.0622403195474065, -0.1304653099113373, 9.644871999778367]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.216171045549045, -0.02384824353186071, 0.1425375333237481], [-3.467357124583361, 7.005156485498871, -0.09493600233967224], [-0.062240319547406525, -0.1304653099113373, 9.644871999778367]], "pbc": [true, true, true], "... | 0.266283 | 0.444636 | [
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mtgn_3264403_Zn2H4Se1N2 | Zn2 H4 Se1 N2 | Zn4 H8 Se2 N4 | Cmmm | 65 | 0.000771 | 2025-11-12 13:21:40 | 1,064 | 2.826801 | 2.192467 | 2.584996 | 0.634335 | 0.392529 | 0.241806 | 0.634335 | -38.816078 | 0.030105 | 0.028461 | 0.022437 | -39.344185 | 0.014285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8709564649466586, 0.0088199236999571, -0.0015412419481275], [-0.0258433379471249, 4.499404626016137, -3.1027119622669623], [0.0057837993489554, 0.0055471786043321, 6.194292050714251]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8709564649466586, 0.008819923699957112, -0.0015412419481274549], [-0.02584333794712494, 4.499404626016137, -3.1027119622669623], [0.005783799348955429, 0.005547178604332084, 6.194292050714251]], "pbc": [true, true, tr... | 0.027001 | 0.030105 | [
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mtgn_636158_Zn4P2Cl2 | Zn4 P2 Cl2 | Zn4 P2 Cl2 | Pmc2_1 | 26 | 0.001022 | 2025-11-12 13:18:09 | 1,064 | 2.525339 | 2.565863 | 2.542802 | 0.040524 | 0.023062 | 0.017463 | 0.040524 | -23.21002 | 0.011682 | 0.012432 | 0.011837 | -23.890675 | 0.032397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075958302345855, -0.0015359008046309, 0.0044118865173063], [0.003274374234425, 6.52900125980672, 0.0076418027901853], [-0.0067944449308674, 0.0044897421055402, 6.833430179578336]], "pbc": [true, true, true], "a": 4.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075958302345855, -0.001535900804630876, 0.004411886517306332], [0.003274374234425042, 6.52900125980672, 0.007641802790185258], [-0.0067944449308674285, 0.0044897421055402, 6.833430179578336]], "pbc": [true, true, true... | 0.011984 | 0.012432 | [
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0.018943... | 6 | 6 | 0.061077 | 0.078805 | 0.061338 | 0.076852 | mattergen | mattergen_base |
mtgn_2878701_Zn2Cd3S5 | Zn2 Cd3 S5 | Zn4 Cd6 S10 | C2 | 5 | 0.000994 | 2025-11-12 13:34:20 | 1,064 | 2.88573 | 2.881605 | 2.888044 | 0.004125 | 0.006439 | 0.002314 | 0.006439 | -32.060755 | 0.224137 | 0.198865 | 0.191825 | -32.89706 | 0.001177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.889236794202799, 0.0033152158775015, 1.2038107828121911], [1.9828314784388694, 4.860069595908771, 2.3367271578781463], [0.0150743260211397, -0.0057585131697741, 7.057839785045672]], "pbc": [true, true, true], "a": 6.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.889236794202799, 0.003315215877501507, 1.2038107828121911], [1.9828314784388694, 4.860069595908771, 2.3367271578781463], [0.015074326021139688, -0.005758513169774119, 7.057839785045672]], "pbc": [true, true, true], "a... | 0.204943 | 0.224137 | [
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-0.00... | 6 | 6 | 0.012872 | 0.101035 | 0.012663 | 0.101011 | mattergen | mattergen_base |
mtgn_3429178_Zn2Ag1B1S4 | Zn2 Ag1 B1 S4 | Zn4 Ag2 B2 S8 | I-42m | 121 | null | 2025-11-12 13:34:43 | 1,064 | 2.737928 | 2.732664 | 2.714141 | 0.005264 | 0.018522 | 0.023786 | 0.023786 | -32.394906 | 0.012199 | 0.012296 | 0.012785 | -32.772053 | 0.001871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9031031386387225, -0.0013624821737175, -2.4117920316674737], [-1.1855551739760024, 4.754163925365357, -2.413152880948492], [0.0305075500371445, 0.0451152386107119, 6.252375946203161]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9031031386387225, -0.0013624821737175294, -2.4117920316674737], [-1.1855551739760024, 4.754163925365357, -2.413152880948492], [0.030507550037144508, 0.045115238610711914, 6.252375946203161]], "pbc": [true, true, true]... | 0.012427 | 0.012785 | [
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0.0171... | 6 | 6 | 0.044988 | 0.098069 | 0.044821 | 0.097816 | mattergen | mattergen_base |
mtgn_634796_Zn2Ag3Te4 | Zn2 Ag3 Te4 | Zn2 Ag3 Te4 | P1 | 1 | 0.004393 | 2025-11-12 13:51:58 | 1,064 | 3.156465 | 2.771763 | 2.480208 | 0.384701 | 0.291555 | 0.676256 | 0.676256 | -24.512716 | 1.128082 | 0.825936 | 1.217962 | -25.353775 | 0.067325 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.383323006488208, 0.0779166101273839, -0.4050440339273467], [-1.204465573442504, 7.423598207887858, -0.500338235224072], [-0.073739433271608, 0.1017125212105392, 7.721361124963869]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.383740852437722, 0.07741898562911767, -0.4050386290997393], [-1.2055422119858352, 7.423610367455921, -0.5016174971914145], [-0.07370673413376867, 0.10041170355979134, 7.721562755687136]], "pbc": [true, true, true], "a... | 1.057327 | 1.217962 | [
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0.05651702870... | 1 | 1 | 0.054202 | 0.265323 | 0.046495 | 0.266019 | mattergen | mattergen_base |
mtgn_2948497_Zn2Ag1Sn1Te4 | Zn2 Ag1 Sn1 Te4 | Zn4 Ag2 Sn2 Te8 | I-42m | 121 | null | 2025-11-12 21:10:52 | 1,064 | 3.460612 | 3.485879 | 3.829844 | 0.025267 | 0.343964 | 0.369231 | 0.369231 | -23.409259 | 0.670402 | 0.683486 | 0.827044 | -24.196125 | 0.004793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.789555753945488, -0.0005489973410262, -2.543705919141201], [-1.1133235885817343, 5.6800589744032415, -2.5491202903484487], [0.0532821306968171, 0.0684548004864751, 7.995379144254441]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.789555753945488, -0.000548997341026225, -2.543705919141201], [-1.1133235885817343, 5.6800589744032415, -2.5491202903484487], [0.05328213069681708, 0.06845480048647515, 7.995379144254441]], "pbc": [true, true, true], "... | 0.726977 | 0.827044 | [
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0.06672879... | 1 | 1 | 0.063572 | 0.326633 | 0.064888 | 0.327575 | mattergen | mattergen_base |
mtgn_989917_Zn1P2Se6 | Zn1 P2 Se6 | Zn2 P4 Se12 | C2 | 5 | -0.001459 | 2025-11-12 21:12:10 | 1,064 | 2.62095 | 2.480912 | 2.890697 | 0.140038 | 0.409785 | 0.269748 | 0.409785 | -34.216227 | 0.039718 | 0.028699 | 0.039126 | -34.533207 | 0.008408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.278472184006362, 0.0131894640019808, -1.7181998891628043], [-0.3129095243697446, 6.154063182685001, 0.0820808040102047], [-0.0083820275161775, 0.0094910710668639, 9.013791863637422]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.278472184006362, 0.013189464001980837, -1.7181998891628043], [-0.31290952436974456, 6.154063182685001, 0.08208080401020473], [-0.008382027516177505, 0.009491071066863884, 9.013791863637422]], "pbc": [true, true, true]... | 0.035848 | 0.039718 | [
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0.00... | 1 | 1 | 0.207904 | 0.129323 | 0.208254 | 0.131895 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2862498_Zn1Ga2S4 | Zn1 Ga2 S4 | Zn2 Ga4 S8 | Cm | 8 | 0.00496 | 2025-11-12 21:12:45 | 1,064 | 2.527732 | 2.552163 | 2.56641 | 0.02443 | 0.014247 | 0.038678 | 0.038678 | -28.319872 | 0.015191 | 0.011559 | 0.016112 | -28.732941 | 0.0085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6106901355653496, -0.0017383156572079, -0.9651643644750665], [-1.8949604299367373, 6.289561983892318, 0.1201219513138032], [-0.0142960928136747, -0.0012779435599543, 7.1803082014928945]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6106901355653496, -0.0017383156572078535, -0.9651643644750665], [-1.8949604299367373, 6.289561983892318, 0.12012195131380322], [-0.01429609281367467, -0.0012779435599543135, 7.1803082014928945]], "pbc": [true, true, t... | 0.014287 | 0.016112 | [
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-0.0088... | 6 | 6 | 0.019758 | 0.018788 | 0.019785 | 0.016952 | mattergen | mattergen_base |
mtgn_3396587_Zn1Ag2Cl4 | Zn1 Ag2 Cl4 | Zn1 Ag2 Cl4 | P-42m | 111 | -0.000812 | 2025-11-12 21:14:19 | 1,064 | 1.895447 | 1.895447 | 1.884255 | 0 | 0.011192 | 0.011192 | 0.011192 | -19.150252 | 0.004273 | 0.004273 | 0.004193 | -19.607635 | 0.001277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.038503121903433, -0.0031892551582938, -0.000711578156473], [0.0057970164946659, 6.037848115910578, 0.0017447946689435], [-0.0005196880163168, -0.0030150927618062, 5.438357279931135]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.038503121903433, -0.003189255158293764, -0.0007115781564729656], [0.005797016494665877, 6.037848115910578, 0.0017447946689434866], [-0.0005196880163167793, -0.00301509276180617, 5.438357279931135]], "pbc": [true, true... | 0.004246 | 0.004273 | [
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0.004723... | 6 | 6 | 0.032012 | 0.019079 | 0.032082 | 0.019428 | mattergen | mattergen_base |
mtgn_3066687_K2Tl2As2Pd4 | K2 Tl2 As2 Pd4 | K4 Tl4 As4 Pd8 | Cmcm | 63 | -0.000388 | 2025-11-12 23:44:15 | 1,064 | 3.850835 | 2.725277 | 2.738339 | 1.125557 | 0.013062 | 1.112495 | 1.125557 | -40.212383 | 1.090517 | 2.803843 | 2.390628 | -40.593929 | 0.01157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.047554165390079, -0.0066113463484298, 0.0011971115181847], [0.0075351320535109, 6.156398478274379, -3.8220538398377704], [-0.0013314080656022, -0.0933837177706177, 6.7181616314585995]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.047554165390079, -0.006611346348429766, 0.0011971115181846773], [0.007535132053510878, 6.156398478274379, -3.8220538398377704], [-0.001331408065602212, -0.09338371777061766, 6.7181616314585995]], "pbc": [true, true, t... | 2.094996 | 2.803843 | [
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mtgn_3330166_K2Zn2F6 | K2 Zn2 F6 | K2 Zn2 F6 | P2_1/m | 11 | 0.004655 | 2025-11-12 23:04:14 | 1,064 | 1.440313 | 1.430664 | 1.448275 | 0.009648 | 0.017611 | 0.007962 | 0.017611 | -40.250231 | 0.000833 | 0.000769 | 0.000829 | -41.141319 | 0.011051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2421551399032875, -0.0068607555972567, 0.0053053754925582], [0.0152123182241276, 6.747211474274783, -2.164186160018231], [-0.0080677155202785, -0.0366292354473231, 6.484017575513328]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2421551399032875, -0.006860755597256697, 0.005305375492558183], [0.0152123182241276, 6.747211474274783, -2.164186160018231], [-0.008067715520278521, -0.03662923544732313, 6.484017575513328]], "pbc": [true, true, true]... | 0.00081 | 0.000833 | [
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... | 0 | 0 | 0.1353 | -0.093596 | 0.135421 | -0.093131 | mattergen | mattergen_base |
mtgn_3514807_K2Tl2Pt2 | K2 Tl2 Pt2 | K2 Tl2 Pt2 | P2_1/m | 11 | -0.003834 | 2025-11-12 23:28:59 | 1,064 | 2.864383 | 4.387445 | 3.203911 | 1.523063 | 1.183535 | 0.339528 | 1.523063 | -19.742784 | 4.28279 | 2.763852 | 1.031864 | -20.330729 | 0.030036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.656421561214213, 0.0014129333418341, 0.003551222889644], [-0.0010120896592235, 5.26142266449428, -0.459514120280378], [-0.0052251124579722, 0.0685968077129867, 7.9522496148908255]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.656421561214213, 0.0014129333418340649, 0.003551222889644018], [-0.0010120896592235346, 5.26142266449428, -0.459514120280378], [-0.0052251124579721815, 0.06859680771298675, 7.9522496148908255]], "pbc": [true, true, tr... | 2.692835 | 4.28279 | [
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0.00... | 6 | 6 | 1.132242 | 2.044499 | 1.148198 | 2.099784 | mattergen | mattergen_base |
mtgn_3660744_K1W1F7 | K1 W1 F7 | K2 W2 F14 | C2 | 5 | 0.000893 | 2025-11-12 23:06:39 | 1,064 | 1.612019 | 1.608759 | 1.60823 | 0.00326 | 0.000528 | 0.003789 | 0.003789 | -51.385416 | 0.002109 | 0.002051 | 0.002052 | -45.917259 | 0.006769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.280230512030141, 0.191230418150449, 1.28713487535836], [1.0150719613493142, 5.421786492906515, 1.6786347083973316], [0.2108021950481863, 0.1928739189418946, 5.775894142411095]], "pbc": [true, true, true], "a": 5.43820... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.280230512030141, 0.19123041815044903, 1.28713487535836], [1.0150719613493142, 5.421786492906515, 1.6786347083973316], [0.2108021950481863, 0.19287391894189462, 5.775894142411095]], "pbc": [true, true, true], "a": 5.43... | 0.002071 | 0.002109 | [
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-0.111440... | 0 | 6 | 0.175933 | -0.051633 | 0.149076 | 0.064246 | mattergen | mattergen_base |
mtgn_3168159_K1Ti1F5 | K1 Ti1 F5 | K2 Ti2 F10 | Immm | 71 | 0.000007 | 2025-11-12 23:47:27 | 1,064 | 1.508046 | 1.62684 | 1.619879 | 0.118794 | 0.006961 | 0.111833 | 0.118794 | -40.599661 | 0.001757 | 0.002705 | 0.002685 | -41.551678 | 0.001017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.74683122921957, -0.0081775017154412, 1.303758738876532], [1.5125100855592344, 5.687568529645789, 1.7159458637036646], [-0.0363869720248704, -0.0336703486302366, 6.133435653537217]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.74683122921957, -0.008177501715441177, 1.303758738876532], [1.5125100855592344, 5.687568529645789, 1.7159458637036646], [-0.03638697202487045, -0.0336703486302366, 6.133435653537217]], "pbc": [true, true, true], "a": ... | 0.002382 | 0.002705 | [
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0.0012842367680051872,
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0.10287999350513369,
-0.... | [
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0.10274112658389559,
-0.124... | 0 | 0 | 0.196806 | -0.093011 | 0.196619 | -0.093232 | mattergen | mattergen_base |
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