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mtgn_3263727_Ce4Bi3N2 | Ce4 Bi3 N2 | Ce8 Bi6 N4 | C2/m | 12 | 0.000153 | 2025-12-14 05:58:17 | 1,064 | 4.139699 | 4.156248 | 4.462457 | 0.016549 | 0.306209 | 0.322759 | 0.322759 | -61.605606 | 2.290372 | 2.514239 | 2.612092 | -61.658119 | 0.02595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071346264045723, -0.0004574007522554, 0.0016925356873515], [2.036438862111374, 7.035408012728838, 1.2540225896107657], [-0.0028057708468318, 0.0190198106067532, 7.811163070662419]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098153973690218, -0.0006622076475890203, 0.0017548497131634002], [2.049553802262652, 7.055459981203731, 1.172581087458521], [-0.002797090191097981, -0.107401675259332, 8.014419654327693]], "pbc": [true, true, true], "... | 2.472234 | 2.612092 | [
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0.044113... | 6 | 6 | 0.377669 | 1.941873 | 0.305258 | 1.806951 | mattergen | mattergen_base |
mtgn_3551882_Ce3Tl3Cu1Rh2 | Ce3 Tl3 Cu1 Rh2 | Ce3 Tl3 Cu1 Rh2 | P-62m | 189 | null | 2025-12-14 06:42:54 | 1,064 | 5.310905 | 4.889511 | 4.888293 | 0.421395 | 0.001218 | 0.422612 | 0.422612 | -46.586705 | 5.014371 | 3.767667 | 3.768688 | -47.803326 | 0.001271 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8629321095344893, -0.0003700455731663, -0.0003303944874128], [0.00043715909963, 6.600282417993327, -3.8092259025741937], [0.0002355306378937, -0.0004403386964725, 7.621076665076451]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.879147931410513, -0.0003921308881825173, -0.00020690874867375136], [0.0002865067319736976, 6.727368115165749, -3.8846117840137113], [0.0004961596498599764, -0.002358636773475347, 7.768591735751816]], "pbc": [true, tru... | 4.183575 | 5.014371 | [
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mtgn_2849404_Rb1Ba1Cu1F6 | Rb1 Ba1 Cu1 F6 | Rb4 Ba4 Cu4 F24 | F-43m | 216 | -0.000751 | 2025-12-14 12:37:39 | 1,064 | 1.871707 | 1.871734 | 1.871574 | 0.000027 | 0.00016 | 0.000134 | 0.00016 | -40.494629 | 0.013731 | 0.013731 | 0.013732 | -41.581024 | 0.00366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.076870625095317, -0.0110126156384974, 2.938926794122687], [1.6952505312232504, 4.784425330468837, 2.939652328610796], [-0.0051586909700778, -0.0063060836310971, 5.865953795964486]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.103953812599921, -0.01176225023165582, 2.954297669990496], [1.7038643619526022, 4.810091875181186, 2.9546450486030365], [-0.005713669812923704, -0.007179643392523853, 5.897542946608785]], "pbc": [true, true, true], "a... | 0.013731 | 0.013732 | [
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-0.1... | 6 | 6 | 0.028734 | 0.124227 | 0.017368 | 0.123893 | mattergen | mattergen_base |
mtgn_3177761_Sc1S8 | Sc1 S8 | Sc1 S8 | P1 | 1 | 0.022267 | 2025-12-14 07:52:04 | 1,064 | 2.876637 | 2.669789 | 2.702657 | 0.206848 | 0.032868 | 0.17398 | 0.206848 | -41.845328 | 0.458191 | 0.366433 | 0.368989 | -42.011059 | 0.071554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.824425422455218, -0.5242535133266576, 0.5157738123229587], [-3.111760009087319, 6.697931860712812, 1.3209098701221336], [0.0268646655389231, -0.5249341993836527, 6.361297961654541]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6734371951753415, -0.44763374384903754, 0.7593879923949561], [-2.851896494150751, 7.115797059401914, 1.3639179366102854], [0.212818560416551, -0.5615225673304545, 7.071780340942446]], "pbc": [true, true, true], "a": 5... | 0.397871 | 0.458191 | [
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-0.034... | 6 | 6 | 0.613171 | 0.016759 | 0.586695 | 0.012102 | mattergen | mattergen_base |
mtgn_655020_Tl2I1O6 | Tl2 I1 O6 | Tl2 I1 O6 | P312 | 149 | 0.008618 | 2025-12-14 09:54:26 | 1,064 | 3.00339 | 2.882198 | 2.882294 | 0.121192 | 0.000096 | 0.121096 | 0.121192 | -39.468218 | 0.484203 | 0.166036 | 0.165892 | -39.890015 | 0.019916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973099690764401, 0.006302060019138, -0.0048119743234683], [-0.0091666095890426, 4.8908302448661995, -2.837867008917747], [0.0056152877331967, 0.01168098300155, 5.655399330173524]], "pbc": [true, true, true], "a": 4.97... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.168603418819317, 0.008260524320748535, -0.006097709887386314], [-0.00681914485730193, 4.869162941788222, -2.8256677939660753], [0.004347258441935209, 0.01160077809966629, 5.6310388112467535]], "pbc": [true, true, true... | 0.272044 | 0.484203 | [
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-0.093... | 6 | 6 | 0.235113 | 0.100365 | 0.237179 | 0.134336 | mattergen | mattergen_base |
mtgn_584801_Ge2Te2 | Ge2 Te2 | Ge2 Te2 | P-3m1 | 164 | 0.002822 | 2025-12-14 03:18:38 | 1,064 | 6.179271 | 6.18176 | 3.962005 | 0.002489 | 2.219755 | 2.217266 | 2.219755 | -15.645157 | 0.971692 | 0.972806 | 0.511256 | -15.695327 | 0.048746 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.043447481912997, 0.0035577591335457, 0.0183289839416206], [-2.0241053112463905, 3.500003988995197, -0.0119697232994546], [0.0083972021212196, 0.004417101381879, 8.976615157325458]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0385645580226575, 0.00283341762830835, 0.014665497211840975], [-2.0222710615831136, 3.496436728093358, -0.013146712598897733], [-0.003212146520003597, -0.002256871414406943, 10.03761920674753]], "pbc": [true, true, tr... | 0.818585 | 0.972806 | [
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0.1016397... | 1 | 1 | 0.830116 | 1.085554 | 0.874137 | 1.180159 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_643641_Hf6As2P1 | Hf6 As2 P1 | Hf6 As2 P1 | P-62m | 189 | 0.000005 | 2025-12-14 01:52:31 | 1,064 | 5.852228 | 5.375051 | 5.368996 | 0.477178 | 0.006055 | 0.483232 | 0.483232 | -81.813961 | 2.413457 | 3.388033 | 3.387878 | -82.264824 | 0.007606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7122360492896074, -0.0011646461970336, -0.0004114878099537], [0.0017217156883599, 6.171004185816602, -3.5662046183312643], [0.0010167638586046, 0.003078917057628, 7.126685622436595]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6480344096402972, -0.0010593953507514497, -0.000522814005765192], [0.002038415406401824, 6.3614428993671694, -3.6766901143088835], [0.0008214535495969194, 0.0029955541098671754, 7.347170554486195]], "pbc": [true, true... | 3.063123 | 3.388033 | [
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0.09012556652... | 6 | 6 | 0.302657 | 3.03752 | 0.284007 | 3.00045 | mattergen | mattergen_base |
mtgn_3171345_Ce3Mg3In1Pb2 | Ce3 Mg3 In1 Pb2 | Ce3 Mg3 In1 Pb2 | P-62m | 189 | -0.000513 | 2025-12-14 07:42:39 | 1,064 | 4.675605 | 5.055565 | 5.05179 | 0.37996 | 0.003775 | 0.376185 | 0.37996 | -34.550516 | 3.197137 | 2.745895 | 2.745848 | -35.439705 | 0.021224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.693418200315257, -0.0020812115731046, 0.0013613110640142], [0.0046875926549874, 6.7025767705544, -3.871778918167471], [-0.0032991758508938, 0.0008488894752346, 7.737713744369155]], "pbc": [true, true, true], "a": 4.69... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.808413607856277, -0.0021631651984155395, 0.001742133976638116], [0.004380610915881433, 6.716037703412748, -3.8796319774356465], [-0.002770225819593056, 0.0013536956023026865, 7.754279186816212]], "pbc": [true, true, t... | 2.896293 | 3.197137 | [
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mtgn_3597168_Co2Au1S4 | Co2 Au1 S4 | Co2 Au1 S4 | P2/m | 10 | 0.005032 | 2025-12-14 10:29:02 | 1,064 | 5.1422 | 3.932575 | 3.953175 | 1.209625 | 0.0206 | 1.189025 | 1.209625 | -35.621762 | 2.218068 | 1.508592 | 1.14599 | -36.076115 | 0.029693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1766689036360605, 2.70137657333e-05, 0.0039269289369706], [0.0028618301937433, 5.248808533578309, -2.570907683824541], [-0.0104879893633626, -0.4266154101240948, 7.768875997548679]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.335108660388192, 0.0003009903791368038, 0.00442988695443539], [0.0030442265102395313, 5.255707182697402, -2.53842929773594], [-0.00983922874770148, -0.3724988924723509, 7.78672022852923]], "pbc": [true, true, true], "... | 1.624217 | 2.218068 | [
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0.076557301... | 6 | 6 | 0.901693 | 0.226158 | 1.018979 | 0.230556 | mattergen | mattergen_base |
mtgn_573306_Ga2Te2 | Ga2 Te2 | Ga2 Te2 | P-3m1 | 164 | 0.000124 | 2025-12-14 03:24:36 | 1,064 | 3.739078 | 3.738293 | 3.975125 | 0.000785 | 0.236832 | 0.236047 | 0.236832 | -13.532762 | 0.111364 | 0.110599 | 0.296343 | -13.761887 | 0.017651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1545533831787065, -0.0032002066447328, 0.0038621620796216], [-2.0756061562844885, 3.5997650599109456, -0.0039620560781], [0.0018322348357846, 0.0051490172310523, 8.347996231802043]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.143718842702692, -0.003918865132174409, -0.0034719188650713553], [-2.0708202833120324, 3.5898767114185834, -0.0009230174118954273], [-0.013117425932556428, 0.00386684411372785, 8.734017083945226]], "pbc": [true, true,... | 0.172769 | 0.296343 | [
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0.02379... | 1 | 1 | 0.172443 | 0.249112 | 0.169068 | 0.269954 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2923102_Rb1P2N2 | Rb1 P2 N2 | Rb2 P4 N4 | C2 | 5 | null | 2025-12-14 04:39:02 | 1,064 | 2.309697 | 2.33719 | 2.080236 | 0.027493 | 0.256954 | 0.229461 | 0.256954 | -29.787266 | 0.020024 | 0.018912 | 0.009061 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.484723339476891, -0.0244356260954077, -0.0769453929895469], [-2.7083331588680104, 4.143544006176896, 0.0179612180842668], [0.0742518316832403, 0.0245263749460925, 5.576240073345022]], "pbc": [true, true, true], "a": 4... | null | 0.015999 | 0.020024 | null | [
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mtgn_1361220_Tl1Sn1Sb1F6 | Tl1 Sn1 Sb1 F6 | Tl1 Sn1 Sb1 F6 | P3 | 143 | null | 2025-12-14 09:39:34 | 1,064 | 1.745139 | 1.842367 | 1.841905 | 0.097228 | 0.000461 | 0.096767 | 0.097228 | -41.240349 | 0.002922 | 0.003799 | 0.0038 | -41.940277 | 0.011424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596492491393779, -0.0086142020068311, -0.0121909518961427], [0.0073481759167396, 5.774846927446275, -3.350545273255779], [0.0122965152773816, 0.0066549178883968, 6.677780143713334]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.674190295484445, -0.008646176647509315, -0.013689269903634133], [0.00849819744768314, 5.758092260567192, -3.3475061310743883], [0.010264836206395407, 0.0017977649165904206, 6.663377695886419]], "pbc": [true, true, tru... | 0.003507 | 0.0038 | [
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mtgn_795068_Tl2Pt1Cl6 | Tl2 Pt1 Cl6 | Tl2 Pt1 Cl6 | P-3m1 | 164 | 0.000983 | 2025-12-14 04:54:54 | 1,064 | 2.285109 | 2.345528 | 2.345358 | 0.060419 | 0.000171 | 0.060248 | 0.060419 | -28.402485 | 0.01501 | 0.01424 | 0.01422 | -28.746052 | 0.067537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.932094727057058, -0.0043440584292181, 0.0053045851455796], [-0.0077842668231632, 6.099322284864707, -3.5206498163190734], [0.0081404347256347, -0.0006446509429348, 7.041027608616373]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.487176939299135, -0.003494659020777929, -0.0038361936967714703], [-0.003373724181623595, 6.081448661826017, -3.5127414065772378], [-0.0007533999771307279, -0.00012353924045922757, 7.026128303188886]], "pbc": [true, tr... | 0.01449 | 0.01501 | [
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... | 6 | 6 | 0.261273 | 0.091262 | 0.286838 | 0.111991 | mattergen | mattergen_base |
mtgn_3163511_K1Sr1Rh1F6 | K1 Sr1 Rh1 F6 | K1 Sr1 Rh1 F6 | P312 | 149 | 0.004096 | 2025-12-14 01:52:22 | 1,064 | 1.637225 | 1.642104 | 1.641952 | 0.004878 | 0.000152 | 0.004726 | 0.004878 | -44.24226 | 0.002687 | 0.002192 | 0.002193 | -44.942291 | 0.006424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.034576250393251, -0.0036146640528558, 0.0009004069127926], [0.0037440360290993, 5.094030349447806, -2.9414116749104817], [-0.0007807202137973, -0.0006568105733888, 5.882730515140177]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.12794090341236, -0.004561880959661245, -0.00046547631451340044], [0.003687918985207535, 5.133045856686597, -2.966614946330748], [-0.002398626207848733, -0.001977386981506989, 5.930855387342896]], "pbc": [true, true, t... | 0.002357 | 0.002687 | [
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mtgn_1386471_Li1Al2N2 | Li1 Al2 N2 | Li1 Al2 N2 | P3m1 | 156 | null | 2025-12-14 05:10:20 | 1,064 | 2.149568 | 2.149568 | 2.431199 | 0 | 0.281631 | 0.281631 | 0.281631 | -30.691607 | 0.006559 | 0.006583 | 0.01127 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.050835677811371, -0.0015122376723599, 0.0039343585762736], [-1.5244004555930888, 2.6429928414831663, -0.0048626542843306], [-0.0063141432139256, -0.0014082250695741, 7.440532303003992]], "pbc": [true, true, true], "a"... | null | 0.008137 | 0.01127 | null | [
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0.01639820... | null | 6 | null | null | -0.036658 | -0.020316 | mattergen | mattergen_base |
mtgn_3579944_Sr2Cu2O3 | Sr2 Cu2 O3 | Sr4 Cu4 O6 | Cmmm | 65 | 0.006188 | 2025-12-14 11:16:37 | 1,064 | 2.461859 | 2.404523 | 2.377918 | 0.057336 | 0.026604 | 0.08394 | 0.08394 | -37.756402 | 0.021163 | 0.015117 | 0.013983 | -38.643524 | 0.004053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6511715368684863, 0.0017440651554684, -0.0004083084770339], [-0.0030175073220434, 5.47743899361921, -1.605069534541621], [0.0006974666921281, -0.0494914269688631, 5.70551756597936]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6528463503780038, 0.0017130503997477365, -0.00040803731478238975], [-0.0030935540205374213, 5.529686132516869, -1.635400233803207], [0.0007130559124504431, -0.06410846465950451, 5.765068008461092]], "pbc": [true, true... | 0.016754 | 0.021163 | [
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mtgn_3360497_Cr1Cl6 | Cr1 Cl6 | Cr2 Cl12 | C2/m | 12 | 0.004564 | 2025-12-14 12:49:34 | 1,064 | 1.952586 | 2.311018 | 2.410707 | 0.358432 | 0.099689 | 0.458121 | 0.458121 | -24.504314 | 0.202219 | 0.418214 | 0.166756 | -24.974104 | 0.033422 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.311480060906197, -0.0070189379660647, 0.8568131019814555], [1.7118831432683865, 8.050769705430115, 0.237806834182155], [0.0439310313506976, 0.0715717017050101, 6.721921657173669]], "pbc": [true, true, true], "a": 3.42... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3597503690304245, -0.007061343210935532, 0.8748394078787067], [1.8126370724387528, 8.438971514227042, -0.04659766921786529], [-0.022296882502530733, -0.16258931669397803, 7.119631373609491]], "pbc": [true, true, true]... | 0.262396 | 0.418214 | [
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mtgn_3279605_Ba1Cd1Si1O4 | Ba1 Cd1 Si1 O4 | Ba2 Cd2 Si2 O8 | I-4 | 82 | 0.009348 | 2025-12-14 09:05:48 | 1,064 | 1.79622 | 1.79003 | 1.783285 | 0.00619 | 0.006744 | 0.012935 | 0.012935 | -44.509383 | 0.002505 | 0.002486 | 0.002495 | -44.67173 | 0.004661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.959833944598169, -0.0096716279793587, 2.8782807252964817], [1.681844595961482, 4.653053791260871, 2.841134935013709], [0.0077031647095809, -0.0256136414783237, 5.7046704852204355]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.99661364880188, -0.00755505723678452, 2.899249039496547], [1.7122609459092268, 4.663483434284225, 2.8343690677343725], [0.024647324061175112, -0.04759476863191768, 5.71703876990558]], "pbc": [true, true, true], "a": 5... | 0.002496 | 0.002505 | [
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... | 0 | 0 | 0.072633 | 0.013425 | 0.06659 | 0.011754 | mattergen | mattergen_base |
mtgn_653050_Rb1Zn1As1O4 | Rb1 Zn1 As1 O4 | Rb2 Zn2 As2 O8 | I-4 | 82 | 0.005305 | 2025-12-14 09:40:25 | 1,064 | 1.793156 | 1.788214 | 1.785079 | 0.004942 | 0.003134 | 0.008077 | 0.008077 | -37.245543 | 0.002788 | 0.002824 | 0.002829 | -37.41856 | 0.006117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.891024949382402, 0.0084099411107645, -2.610848222768934], [-3.13126951031025, 4.564120332312117, -0.317495459956074], [0.0038467345110373, -0.0109808544384799, 5.545301926229727]], "pbc": [true, true, true], "a": 5.54... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.918565393860204, 0.0031699764008557094, -2.6304539279724493], [-3.149284726361516, 4.596867619719594, -0.3113439087976714], [0.0007581693764906611, -0.0032232485431731342, 5.581116040418333]], "pbc": [true, true, true... | 0.002814 | 0.002829 | [
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mtgn_803314_Ba1Ga4Pt4 | Ba1 Ga4 Pt4 | Ba2 Ga8 Pt8 | I4/m | 87 | -0.000016 | 2025-12-14 11:18:36 | 1,064 | 3.280057 | 3.432477 | 3.302376 | 0.152419 | 0.130101 | 0.022319 | 0.152419 | -44.441567 | 2.124094 | 2.964405 | 2.939369 | -44.838558 | 0.00472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.343978204654944, 0.0170406729373218, 1.669811228289923], [2.1908814993387513, 6.214433541542002, 0.8398163847155513], [-0.0110041340550107, -0.0003188174729816, 6.641257540294298]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.415331183291157, 0.0010135468337305964, 1.6792802205532615], [2.2045324616711053, 6.263588483776057, 0.8422031280636717], [-0.016788504842182486, -0.0027700420282890255, 6.693170245498032]], "pbc": [true, true, true],... | 2.675956 | 2.964405 | [
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0.0389928049943... | 6 | 6 | 0.563727 | 1.794968 | 0.528021 | 1.612768 | mattergen | mattergen_base |
mtgn_3476958_Ce3Mg3Hg1Pb2 | Ce3 Mg3 Hg1 Pb2 | Ce3 Mg3 Hg1 Pb2 | P-62m | 189 | -0.002277 | 2025-12-14 07:12:00 | 1,064 | 4.528813 | 5.164127 | 5.170752 | 0.635314 | 0.006624 | 0.641938 | 0.641938 | -32.552382 | 2.730815 | 2.80514 | 2.803529 | -33.141674 | 0.003145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.66314782650618, -0.0129369106132919, 0.0096016085813822], [0.0258746123963506, 6.6483871218566115, -3.818219131769516], [-0.0155811849815204, -0.0155495287519528, 7.6672053730100584]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691433357061437, -0.012756475172642426, 0.009706395015207899], [0.026802860791894353, 6.801784316446936, -3.9023045149051017], [-0.01584986774509553, -0.012908491258444807, 7.841278613985259]], "pbc": [true, true, tru... | 2.779828 | 2.80514 | [
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-0.... | 6 | 6 | 0.671171 | 1.873113 | 0.614732 | 1.74949 | mattergen | mattergen_base |
mtgn_3694603_Rb2Ir1Cl6 | Rb2 Ir1 Cl6 | Rb2 Ir1 Cl6 | P-3m1 | 164 | 0.001196 | 2025-12-14 02:01:47 | 1,064 | 1.742138 | 1.990157 | 1.990276 | 0.24802 | 0.000119 | 0.248139 | 0.248139 | -32.201056 | 0.28973 | 0.161947 | 0.161862 | -32.54438 | 0.013624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.882250717388777, -0.0016960993690896, 0.0046082936008756], [0.0004317919493044, 6.087323734804697, 3.5146562934482866], [-0.0015080134940367, 6.30887520556e-05, 7.029144366806973]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.004529748265332, -0.0009514608965296282, 0.005512145080119059], [0.0017487523387576987, 6.126225449115707, 3.5367937188520076], [-0.0004905317886514327, -0.00034489574480761967, 7.074124852846631]], "pbc": [true, true... | 0.204513 | 0.28973 | [
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0.004136... | 6 | 6 | 0.284968 | 0.068519 | 0.288478 | 0.072536 | mattergen | mattergen_base |
mtgn_3240620_Hf6Be1Sn2 | Hf6 Be1 Sn2 | Hf6 Be1 Sn2 | P-62m | 189 | 0 | 2025-12-14 03:56:48 | 1,064 | 5.378728 | 4.970265 | 4.972192 | 0.408463 | 0.001926 | 0.406537 | 0.408463 | -73.690275 | 1.649581 | 3.094986 | 3.094752 | -73.877037 | 0.013968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.642007190022713, 0.0028596722181388, -0.0035140672937105], [-0.0091088001196679, 6.553728324575347, -3.793951431307267], [0.0073730909761677, 0.0089228832784284, 7.572844730998872]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.58372557876525, 0.002936061639736216, -0.0034465986847561584], [-0.009112745348445044, 6.714774711514439, -3.886884518853982], [0.007582267813519802, 0.00917281883933651, 7.758394459310614]], "pbc": [true, true, true]... | 2.613106 | 3.094986 | [
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0.016200... | 6 | 6 | 0.393228 | 3.05992 | 0.353157 | 3.062291 | mattergen | mattergen_base |
mtgn_814576_Na1F3 | Na1 F3 | Na2 F6 | Cm | 8 | 0.003159 | 2025-12-14 03:44:32 | 1,064 | 1.888601 | 2.956231 | 3.483724 | 1.06763 | 0.527493 | 1.595123 | 1.595123 | -12.373178 | 0.038918 | 0.094343 | 0.119714 | -12.456833 | 0.026482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.519146268672878, -0.2130409445338414, -2.827010974199606], [-1.5282964850001304, 3.415660910956315, -2.1646449810813464], [-0.1742475910998072, 0.1583136041370821, 4.7019468955090575]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.726196147062837, -0.3829989690522054, -3.246524824471957], [-1.5396487210308774, 3.43946474948718, -2.184571364703438], [-0.43663809564959516, 0.2635906105724237, 5.0938205304021045]], "pbc": [true, true, true], "a": ... | 0.084325 | 0.119714 | [
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-0.22448... | 1 | 1 | 0.432718 | 0.477178 | 0.475985 | 0.545412 | mattergen | dft_band_gap |
mtgn_2926317_Co1Ag2F4 | Co1 Ag2 F4 | Co2 Ag4 F8 | C2/m | 12 | 0.00472 | 2025-12-14 11:29:38 | 1,064 | 1.97667 | 2.005485 | 2.042585 | 0.028815 | 0.0371 | 0.065915 | 0.065915 | -28.374301 | 0.118001 | 0.069061 | 0.116421 | -28.392765 | 0.051955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.123752256960783, -0.0020480082909557, -0.0041548760731992], [-1.57092865596027, 4.6909811477779035, -1.9469455415802461], [-0.0057299964738997, -0.1604101946546302, 6.617268044947754]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.190585727640331, 0.0018473601445438356, -0.0006549763708413001], [-1.6006443434661999, 5.065120694705033, -1.8072480279250118], [0.0011123102574720324, -0.048798510039243966, 6.4434807271786845]], "pbc": [true, true, ... | 0.101161 | 0.118001 | [
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-0.0604... | 6 | 6 | 0.146444 | 0.159834 | 0.150883 | 0.173962 | mattergen | mattergen_base |
mtgn_1287242_Li1Ca2Pt2 | Li1 Ca2 Pt2 | Li2 Ca4 Pt4 | Immm | 71 | -0.000001 | 2025-12-14 05:11:42 | 1,064 | 4.188849 | 3.055466 | 3.545838 | 1.133383 | 0.490372 | 0.643011 | 1.133383 | -22.059697 | 2.410758 | 1.0646 | 1.503185 | -22.106686 | 0.007194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.833215910697173, 0.0027272271190277, -1.57111302923853], [-1.1895978620831276, 4.762023845509992, -2.894342197307702], [0.0432496823486702, -0.0278433858813084, 5.545504904004237]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.967401458781628, 0.00037554507358799314, -1.6303192899320955], [-1.1988465417836809, 4.798473602245155, -2.9171741867998104], [-0.017190153165728392, -0.034505527996428816, 5.603617492494339]], "pbc": [true, true, tru... | 1.659514 | 2.410758 | [
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0.03... | 6 | 6 | 0.741807 | 3.647064 | 0.653008 | 3.625222 | mattergen | mattergen_base |
mtgn_636984_Sn3S2Br2 | Sn3 S2 Br2 | Sn6 S4 Br4 | C2/m | 12 | 0.000817 | 2025-12-14 10:25:30 | 1,064 | 2.973145 | 3.160992 | 2.963 | 0.187848 | 0.197993 | 0.010145 | 0.197993 | -27.080955 | 0.026252 | 0.059776 | 0.038289 | -27.547226 | 0.029898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.118836456047384, -0.0041123588058165, -0.0031228943467856], [-2.0577418565498387, 6.254679565364188, -3.573265880141821], [0.0070684223395781, 0.0793520569143593, 8.5652005512085]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.119517411108665, -0.0028845509557691674, -0.003922167025549273], [-2.0551573133951826, 6.676690641973478, -3.5821027769060536], [0.005254453542074461, -0.002409976968731321, 8.441088696279722]], "pbc": [true, true, tr... | 0.041439 | 0.059776 | [
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0.0461... | 6 | 6 | 0.311636 | 0.305996 | 0.338274 | 0.374538 | mattergen | mattergen_base |
mtgn_677390_K1V1O3 | K1 V1 O3 | K1 V1 O3 | P4mm | 99 | 0.016728 | 2025-12-14 05:26:25 | 1,064 | 4.193397 | 4.214541 | 2.284092 | 0.021144 | 1.930449 | 1.909305 | 1.930449 | -35.841608 | 0.604713 | 0.609473 | 0.008822 | -32.951965 | 0.01329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6186298453538295, 0.0109247365575568, -0.0003365334794222], [-0.0109290742488754, 3.624177264865403, -0.0036051840664927], [0.0004719298225349, 0.0038503004051598, 5.2858627522741095]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.638515008284633, 0.01094491362305281, -0.0009148038818515831], [-0.011039507490793804, 3.648579369960422, -0.00579618770527625], [-0.000352603422846608, 0.0007063994463421092, 5.366317526432204]], "pbc": [true, true, ... | 0.407669 | 0.609473 | [
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mtgn_3236270_K1V1Ge1Br6 | K1 V1 Ge1 Br6 | K1 V1 Ge1 Br6 | P312 | 149 | 0.000082 | 2025-12-14 02:28:31 | 1,064 | 1.834405 | 1.834742 | 2.16905 | 0.000336 | 0.334309 | 0.334645 | 0.334645 | -33.123492 | 0.161687 | 0.161794 | 0.024066 | -33.570915 | 0.016172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.938025550818292, -0.0130656230778538, 0.0038387913233186], [-3.4581546103998706, 6.0150310108043445, 0.0007383410471791], [-0.0024434306579708, -0.003539288319041, 6.968191947738136]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.950176108821289, -0.011277950606696044, 0.004860276445714963], [-3.462642974849813, 6.024810344768772, 0.0021498723721180175], [-0.0016177866156869222, -0.0014964252085800393, 7.372485380532695]], "pbc": [true, true, ... | 0.115849 | 0.161794 | [
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0.009772... | 6 | 6 | 0.128836 | 0.03835 | 0.125458 | 0.03688 | mattergen | mattergen_base |
mtgn_3266129_Hf2Ti2Nb1Bi4 | Hf2 Ti2 Nb1 Bi4 | Hf4 Ti4 Nb2 Bi8 | C2/m | 12 | null | 2025-12-14 07:37:26 | 1,064 | 4.561179 | 4.117215 | 4.368241 | 0.443964 | 0.251026 | 0.192938 | 0.443964 | -62.672332 | 3.081648 | 2.968208 | 2.621685 | -62.882816 | 0.026421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5721272373018973, -0.0104421878821317, 0.910369778566819], [1.7291346056060033, 7.510277475692517, 0.7075084862479658], [-0.1025814538752459, -0.0163828654193354, 7.758100423985827]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.654902424497437, -0.007288865845206983, 0.9383571962914901], [1.7744208058129816, 7.747270348419535, 0.7374530713889728], [-0.05993639632645632, -0.0028274568635397123, 7.820679358319444]], "pbc": [true, true, true], ... | 2.890514 | 3.081648 | [
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-0.0336... | 6 | 6 | 0.376181 | 3.227608 | 0.362432 | 3.150429 | mattergen | mattergen_base |
mtgn_3052951_K1Zn1Cr1F6 | K1 Zn1 Cr1 F6 | K2 Zn2 Cr2 F12 | Amm2 | 38 | 0.003069 | 2025-12-14 02:56:56 | 1,064 | 1.647201 | 1.616108 | 1.604074 | 0.031093 | 0.012034 | 0.043127 | 0.043127 | -45.746599 | 0.039643 | 0.010241 | 0.007294 | -45.045876 | 0.016899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9064062213247377, 0.0003393214325773, 0.0003401843435681], [-0.0016450929601678, 5.618925791179032, -3.021236342595806], [-0.0003262634740321, -0.0028395643591298, 6.046727410922594]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9448900131227527, 0.0007432473527200163, 0.00014440371964398685], [-0.0009379464312008098, 5.731887649072835, -3.016672130175357], [-0.0006344638671394789, -0.0036184498878759365, 6.03624555189548]], "pbc": [true, tru... | 0.019059 | 0.039643 | [
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-0.110... | 6 | 6 | -0.058024 | -0.002124 | -0.045816 | 0.00548 | mattergen | mattergen_base |
mtgn_3646286_Cd1Sb1F7 | Cd1 Sb1 F7 | Cd1 Sb1 F7 | P2/m | 10 | 0.005148 | 2025-12-14 09:14:15 | 1,064 | 1.589844 | 1.569364 | 1.547612 | 0.02048 | 0.021752 | 0.042232 | 0.042232 | -37.476082 | 0.001793 | 0.001561 | 0.001486 | -38.2682 | 0.01098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3839766926285, -0.1196134920392029, 0.0021053845369747], [-1.8118795010341457, 5.4905342679325155, 0.0019509850070671], [-0.0014448956969827, 3.37401636319e-05, 5.845263351666958]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.412786683503792, -0.07266053853268045, 0.0016205279212050437], [-1.7648104944965657, 5.506830630082818, 0.0009500149179743735], [-0.0021817120508713047, -0.0013170080300163502, 5.939382227074671]], "pbc": [true, true,... | 0.001613 | 0.001793 | [
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mtgn_3396217_Tl2H6Ir1 | Tl2 H6 Ir1 | Tl8 H24 Ir4 | Fm-3m | 225 | 0.004721 | 2025-12-14 11:39:34 | 1,064 | 3.458548 | 3.481847 | 3.382884 | 0.023299 | 0.098963 | 0.075664 | 0.098963 | -32.311416 | 0.49755 | 0.520054 | 0.428141 | -33.538757 | 0.021878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.832290342803377, 0.0236750120714259, 2.780835590626107], [1.6310665323085909, 4.549399087007949, 2.7833620084629045], [0.0437318456058002, 0.0268180820084132, 5.579411337105506]], "pbc": [true, true, true], "a": 5.575... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.931564091066399, 0.003568919751172546, 2.801634025077353], [1.6453754213246212, 4.650680397490183, 2.803782876928737], [0.011381725084828872, 0.0033155165210535216, 5.678926442793739]], "pbc": [true, true, true], "a":... | 0.481915 | 0.520054 | [
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-0.03249... | 6 | 6 | 0.335764 | 0.385945 | 0.339454 | 0.350399 | mattergen | mattergen_base |
mtgn_3389704_Li1Cr1I4 | Li1 Cr1 I4 | Li1 Cr1 I4 | P2/m | 10 | 0.003176 | 2025-12-14 07:57:00 | 1,064 | 2.38617 | 2.101866 | 2.317704 | 0.284304 | 0.215838 | 0.068465 | 0.284304 | -21.371047 | 0.214256 | 0.095082 | 0.236333 | -21.647671 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.030520822905255, -0.0287673989422177, 0.0055790586549586], [-0.0716019029086851, 10.51038397941796, -2.092025730573008], [-0.0013752427735107, -0.0623141561802085, 7.021143329982572]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.034581280716204, 0.00036129707602953337, 0.0022381208949958866], [-0.007075892744924228, 7.3479981588352485, -2.180464857792973], [-0.007576448247259802, -0.014297543546253805, 7.2717549028947515]], "pbc": [true, true... | 0.18189 | 0.236333 | [
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0.054013690... | 6 | 6 | 0.038095 | 0.03445 | 0.034844 | 0.044996 | mattergen | mattergen_base |
mtgn_3478567_Li3B1O3 | Li3 B1 O3 | Li6 B2 O6 | Imm2 | 44 | 0.004771 | 2025-12-14 07:36:57 | 1,064 | 1.650091 | 1.721105 | 1.713827 | 0.071014 | 0.007278 | 0.063735 | 0.071014 | -42.908401 | 0.00097 | 0.00122 | 0.001196 | -42.878895 | 0.00821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8969883414687585, 0.001725975084811, -0.9873303597095202], [-2.227997121142567, 4.050186518216387, -1.7916298381219125], [0.069905666857754, -0.0194309967004346, 4.958014725734428]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9244393625434113, 0.0018510253353132213, -0.9961813401519165], [-2.2679452479333895, 4.122536921304471, -1.8633530870584913], [0.09029686463201068, -0.051805586903342624, 5.060297391490078]], "pbc": [true, true, true]... | 0.001129 | 0.00122 | [
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mtgn_3600557_Mn1Al2S4 | Mn1 Al2 S4 | Mn1 Al2 S4 | P-42m | 111 | 0.001098 | 2025-12-14 09:34:30 | 1,064 | 2.464583 | 2.464563 | 2.535151 | 0.00002 | 0.070588 | 0.070568 | 0.070588 | -39.49751 | 0.008277 | 0.008277 | 0.009506 | -39.791126 | 0.009714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.150250022354462, -0.000938423849751, 0.0015516291064322], [0.0004045493823219, 5.14994804647093, 0.0020877896893221], [-0.0017552310406103, -0.0024915947869445, 5.55545102670045]], "pbc": [true, true, true], "a": 5.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.21338739249091, -2.0036723040107468e-05, 0.0023779143730813554], [0.001339405466876892, 5.213406917151687, 0.0030909851074096537], [-0.0008997249519254994, -0.0014598476281810892, 5.621059511269044]], "pbc": [true, tr... | 0.008687 | 0.009506 | [
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0.059986... | 6 | 6 | 0.060178 | 0.011164 | 0.066221 | 0.014076 | mattergen | mattergen_base |
mtgn_3621583_Hf3Be3Ir3 | Hf3 Be3 Ir3 | Hf3 Be3 Ir3 | P-62m | 189 | -0.001064 | 2025-12-14 02:43:22 | 1,064 | 3.636249 | 4.753061 | 4.75149 | 1.116813 | 0.001572 | 1.115241 | 1.116813 | -75.189097 | 1.595119 | 1.304528 | 1.304475 | -74.472412 | 0.005372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.274225179170531, 0.0009470997082885, 0.000374879943251], [-0.0010818081561091, 5.704138079971805, -3.2939608988879656], [-0.0005785329933778, 0.0010830195307506, 6.586465965492193]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4991288628399144, 0.0009462319249738319, 0.000328723443645535], [-0.0011044692838682124, 5.658271213948239, -3.2677890882676004], [-0.0007176984731783515, 0.0008832150630125106, 6.533803023020362]], "pbc": [true, true... | 1.401374 | 1.595119 | [
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mtgn_2878139_V3Zn2 | V3 Zn2 | V12 Zn8 | Fmmm | 69 | -0.000866 | 2025-12-14 04:24:18 | 1,064 | 4.468797 | 4.490687 | 4.676892 | 0.021889 | 0.186205 | 0.208094 | 0.208094 | -29.034505 | 3.283892 | 2.927058 | 4.530488 | -29.956963 | 0.009502 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5200148848090786, -0.0101233034799444, -0.2244908938759751], [-0.6874157549298815, 2.424775575884356, -0.2215075854808398], [0.0182977154154431, 0.0092361334295458, 10.699037182219243]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5792073405935723, -0.05776818864294851, -0.22355177795203598], [-0.7492483405372761, 2.4692412459113537, -0.22081878235955274], [0.04903048058963943, 0.047689493439809286, 10.995514519691815]], "pbc": [true, true, tru... | 3.580479 | 4.530488 | [
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mtgn_1364269_Ce2Sn1N2 | Ce2 Sn1 N2 | Ce4 Sn2 N4 | I4/mmm | 139 | 0.004197 | 2025-12-14 03:43:21 | 1,064 | 4.215143 | 4.217487 | 4.412062 | 0.002344 | 0.194575 | 0.196919 | 0.196919 | -38.214847 | 1.777057 | 1.77882 | 2.030638 | -38.608513 | 0.000762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8078571743543357, 0.0010586986591891, -1.0697077069772833], [-0.3002911028485778, 3.7964363306474134, -1.0679817041845305], [-0.0130858171861606, -0.0186725934709092, 7.249292945343768]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8095798646795314, 0.00028712420711705033, -1.071441941797729], [-0.3012563107479488, 3.7976899800536996, -1.0699261476203705], [-0.003948536956965863, -0.00920173555735331, 7.29358293344477]], "pbc": [true, true, true... | 1.862172 | 2.030638 | [
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0.060341... | 6 | 6 | 0.537003 | 1.009696 | 0.547625 | 1.001872 | mattergen | mattergen_base |
mtgn_2885075_V1Re2O6 | V1 Re2 O6 | V1 Re2 O6 | P-31m | 162 | 0.005519 | 2025-12-14 12:16:09 | 1,064 | 4.04712 | 4.513226 | 4.692563 | 0.466107 | 0.179337 | 0.645444 | 0.645444 | -78.849114 | 1.598211 | 2.666629 | 2.33691 | -76.595596 | 0.065845 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.795405081289755, 0.0046465219534244, 0.008873042373056], [-0.0001267339962795, 4.0842434074151726, -2.3646172537786674], [-0.0073934259813704, 0.003681045966232, 4.719437882363693]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.71698482336968, 0.00335986362860557, 0.07494818588940697], [-0.032283655847299884, 4.109748537536034, -2.5568796456985297], [0.05774631905782699, 0.0019467963322700413, 5.111461618246273]], "pbc": [true, true, true], ... | 2.200583 | 2.666629 | [
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-0.06310... | 0 | 0 | 0.331166 | 0.355724 | 0.41446 | 0.197623 | mattergen | mattergen_base |
mtgn_3579837_Ba1H1O1F1 | Ba1 H1 O1 F1 | Ba3 H3 O3 F3 | R3m | 160 | 0.015238 | 2025-12-14 03:04:57 | 1,064 | 1.603029 | 1.607265 | 1.564769 | 0.004236 | 0.042497 | 0.03826 | 0.042497 | -22.104194 | 0.001341 | 0.001369 | 0.000991 | -22.170364 | 0.006966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9024433362077255, 0.0031581716592561, 1.5595651619586357], [1.6373970361952979, 3.543019143573032, 1.5563387425478192], [0.004333638747814, 0.0040614019917036, 5.640303879764008]], "pbc": [true, true, true], "a": 4.20... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9253629402624344, 0.003794158104194775, 1.5687056717186176], [1.6470702318743053, 3.563514956077735, 1.566722547998399], [-0.008441685509055802, -0.0020683593548623245, 5.705415364894765]], "pbc": [true, true, true], ... | 0.001234 | 0.001369 | [
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mtgn_612644_Mn1Cd1Cl4 | Mn1 Cd1 Cl4 | Mn2 Cd2 Cl8 | C2/m | 12 | 0.000635 | 2025-12-14 07:33:13 | 1,064 | 2.008958 | 2.017725 | 1.945947 | 0.008767 | 0.071778 | 0.063011 | 0.071778 | -23.516501 | 0.003609 | 0.003717 | 0.003109 | -23.956738 | 0.049642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.622948402179608, 0.001473767267603, -1.073323580549202], [-0.3260381283065469, 6.481472102244344, -1.093476620872309], [-0.1141548338329589, -0.1214172008190237, 6.268868382850931]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6581472542529045, 0.0017050094485006103, -1.0820970461980728], [-0.3249831930306609, 6.536627915557907, -1.0890792439218087], [0.09284905356813576, 0.022083114002000172, 7.021340492328026]], "pbc": [true, true, true],... | 0.003478 | 0.003717 | [
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0.002... | 6 | 6 | 0.036759 | 0.045046 | 0.038351 | 0.075084 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3332826_Tl2Pd1Cl6 | Tl2 Pd1 Cl6 | Tl2 Pd1 Cl6 | P-3m1 | 164 | 0.000745 | 2025-12-14 05:19:42 | null | null | null | null | null | null | null | null | null | null | null | null | -27.338425 | 0.068157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.936843654867264, -0.0015644623446305, 0.0057309993551895], [-0.0057777412712649, 6.082187429091164, -3.5121341792732146], [-0.0033480188101, 9.1194272367e-06, 7.022058948396648]], "pbc": [true, true, true], "a": 5.936... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4731775121191415, 0.0007181123322126484, 0.008242156482857312], [-0.005802168637505797, 6.050312531145774, -3.4917222670717107], [5.1205040721101115e-05, -0.0004576334676094885, 6.980425620850312]], "pbc": [true, true... | null | null | [
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-0.0... | 6 | 6 | 0.197711 | 0.063514 | 0.19542 | 0.084832 | mattergen | mattergen_base |
mtgn_673748_Rb2Cu2Sb1Te4 | Rb2 Cu2 Sb1 Te4 | Rb4 Cu4 Sb2 Te8 | C2/m | 12 | -0.001264 | 2025-12-14 08:41:55 | 1,064 | 2.447144 | 3.053384 | 3.094163 | 0.60624 | 0.040779 | 0.647018 | 0.647018 | -30.019743 | 0.712892 | 0.417438 | 0.438342 | -31.001631 | 0.012583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240528270351767, -0.009234324035755, 0.0014024604877766], [-2.141977576246101, 7.62599385435741, -2.918189263400775], [0.0010472054763404, 0.0817661145869091, 8.64242716811715]], "pbc": [true, true, true], "a": 4.2405... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318758461814821, 0.0014617531642156605, 0.00036123220695358395], [-2.1611587291250522, 7.8465355126419025, -3.0625897556899795], [-0.0011178061740858701, -0.08617277997426319, 8.62756748222086]], "pbc": [true, true, t... | 0.522891 | 0.712892 | [
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0.0223805... | 1 | 1 | 1.187776 | 0.353123 | 1.2829 | 0.364728 | mattergen | mattergen_base |
mtgn_866313_Sc1In1Te2 | Sc1 In1 Te2 | Sc1 In1 Te2 | P-3m1 | 164 | 0.001472 | 2025-12-14 02:01:32 | 1,064 | 4.870534 | 4.867828 | 4.771449 | 0.002706 | 0.096379 | 0.099085 | 0.099085 | -18.358996 | 0.591947 | 0.591393 | 0.544908 | -18.709789 | 0.00235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.161732472660823, 3.61037235333e-05, -0.0003496332472126], [-2.08286644919344, 3.605776492949272, -0.0016381386059068], [0.0049490343674991, 0.000452836095758, 8.146918315013018]], "pbc": [true, true, true], "a": 4.161... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.197990145610324, 0.0009578466835823818, -0.0005786500333320723], [-2.1002139377126263, 3.6353844525321155, -0.0002034440173859907], [0.004562026559012866, 0.00349836033723794, 8.271763338034377]], "pbc": [true, true, ... | 0.576083 | 0.591947 | [
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0.00704324... | 6 | 6 | 0.389931 | 0.58284 | 0.396714 | 0.666821 | mattergen | mattergen_base |
mtgn_1301562_Hf1In2Cl6 | Hf1 In2 Cl6 | Hf1 In2 Cl6 | P312 | 149 | 0.00308 | 2025-12-14 11:58:52 | 1,064 | 1.94644 | 2.077225 | 2.07684 | 0.130785 | 0.000385 | 0.1304 | 0.130785 | -38.949974 | 0.00542 | 0.008088 | 0.008089 | -39.191799 | 0.017105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.15849481193065, 0.0009306471597706, 0.0040975698536736], [-0.0010287156982541, 6.599160641364386, 3.8157486880010056], [-0.0054001304812709, -0.0016598063705897, 7.615636165415363]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.440459721674564, 0.0012689225088276155, 0.009365896960404237], [0.0026468233207429465, 6.512643439024033, 3.7672234801635147], [0.0010552996010208479, -0.00033645703074833554, 7.516533049608143]], "pbc": [true, true, ... | 0.007199 | 0.008089 | [
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mtgn_2889361_Li4Hg2Pd3 | Li4 Hg2 Pd3 | Li4 Hg2 Pd3 | P3m1 | 156 | -0.000159 | 2025-12-14 11:33:48 | 1,064 | 2.233188 | 2.227262 | 1.74295 | 0.005926 | 0.484312 | 0.490238 | 0.490238 | -27.113612 | 5.634344 | 5.635574 | 4.27614 | -27.51544 | 0.01314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315475156528535, -0.0004661451217832, 0.0025339524605528], [-2.155984793462842, 3.7381116860613646, -0.0063648409565849], [-0.0017077023678739, 0.0091679998898008, 8.033605093555611]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.405994339585769, -0.0003937714622633944, 0.0024588011147967746], [-2.2011341332946612, 3.821175664068661, -0.008325929172274264], [-0.002003919804478167, 0.005364020093323684, 8.23842543494176]], "pbc": [true, true, t... | 5.182019 | 5.635574 | [
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mtgn_3423458_Rb2Te1O2F2 | Rb2 Te1 O2 F2 | Rb8 Te4 O8 F8 | Fmm2 | 42 | 0.000729 | 2025-12-14 10:38:03 | 1,064 | 1.821707 | 1.8058 | 1.728382 | 0.015907 | 0.077417 | 0.093324 | 0.093324 | -32.316554 | 0.00387 | 0.003655 | 0.002459 | -32.550209 | 0.020058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.470243727597055, -0.0269441735100367, -1.4618936526022468], [-0.5498767841666139, 4.436401096460316, -1.470227212034121], [0.0642518729437819, 0.0945239663929481, 7.644173287689527]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506877270191578, 0.036574443140109346, -1.4871332341991916], [-0.4918196939725226, 4.474431591300926, -1.497815111298027], [0.04519820608377132, 0.06902096767784674, 7.7123812121056465]], "pbc": [true, true, true], "a... | 0.003328 | 0.00387 | [
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mtgn_612274_H2Br2 | H2 Br2 | H4 Br4 | Cmc2_1 | 36 | -0.000142 | 2025-12-14 02:27:18 | 1,064 | 1.685409 | 1.789638 | 1.878459 | 0.104229 | 0.088821 | 0.19305 | 0.19305 | -11.022266 | 0.001721 | 0.002319 | 0.002821 | -11.059174 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.145359410396849, -0.5353523478133453, 0.2785521495215916], [1.2739959056409007, 3.9870149682448925, 0.2859065254721346], [-0.3901294376480428, -0.2564653523690175, 5.37014394634088]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.477674059329574, -0.4077526444118611, 0.5159888357176353], [1.9662528463640758, 5.2412307573888555, 0.5294217579914782], [-0.141546168594495, -0.09884242427609517, 5.246560319617092]], "pbc": [true, true, true], "a": ... | 0.002287 | 0.002821 | [
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mtgn_3553640_Sc3Cu2 | Sc3 Cu2 | Sc6 Cu4 | I4/mmm | 139 | 0.001689 | 2025-12-14 04:56:27 | 1,064 | 3.13419 | 3.127169 | 2.867726 | 0.00702 | 0.259443 | 0.266463 | 0.266463 | -27.018132 | 3.063551 | 3.074474 | 4.784522 | -28.20751 | 0.003709 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.148700996730911, -0.0047899002341368, -0.5545351836540268], [-0.1048970070931377, 3.1470858314774794, -0.5545707449325674], [-0.0175761952554525, -0.0182109046727847, 9.045191286518175]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.196772750706752, 0.0007477578438494331, -0.5655041736867698], [-0.10086755407166273, 3.1949632039976272, -0.5654064505748729], [-0.030897034721415008, -0.031577940600070624, 9.150210504209223]], "pbc": [true, true, tr... | 3.640849 | 4.784522 | [
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-0.1038... | 6 | 6 | 0.113765 | 4.036891 | 0.045137 | 3.930142 | mattergen | mattergen_base |
mtgn_816463_Rb1Ba1Al1F6 | Rb1 Ba1 Al1 F6 | Rb1 Ba1 Al1 F6 | P3m1 | 156 | 0.000986 | 2025-12-14 11:12:13 | 1,064 | 1.547288 | 1.560577 | 1.560577 | 0.013289 | 0 | 0.013289 | 0.013289 | -49.126679 | 0.000582 | 0.000577 | 0.000577 | -49.697739 | 0.006845 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.676132942189027, -0.0109971659577817, 0.009513573599053], [0.0129108984988634, 4.945459089801749, -2.8453619890031656], [-0.0080117784920294, -0.0065759975863785, 5.704961121968987]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.721446082318134, -0.011252776518228617, 0.010644715307644211], [0.012172832926405523, 4.973325298608238, -2.8597895711615284], [-0.00676804209261276, -0.005316181247717535, 5.736146113300596]], "pbc": [true, true, tru... | 0.000578 | 0.000582 | [
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-0.10... | 9 | 0 | 0.0202 | -0.013661 | 0.154836 | -0.00074 | mattergen | dft_band_gap |
mtgn_3371421_Sr1Tl1B1F6 | Sr1 Tl1 B1 F6 | Sr1 Tl1 B1 F6 | P1 | 1 | null | 2025-12-14 10:58:00 | 1,064 | 1.557499 | 1.567227 | 1.538181 | 0.009729 | 0.029046 | 0.019317 | 0.029046 | -48.654919 | 0.001316 | 0.001404 | 0.001235 | -49.215424 | 0.030112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431343266699971, -0.0773388601253667, 1.6813285457206868], [0.1398482768767562, 4.696768892119589, 0.181021858421882], [-0.0499046318718103, -0.1161261064120196, 7.225495483974307]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.496372083300064, -0.11133553496706176, 1.6905550915325565], [0.1064100454857678, 4.749668896692872, 0.18439245354316913], [-0.06633082088484242, -0.11471413822518482, 7.309213565032783]], "pbc": [true, true, true], "a... | 0.001318 | 0.001404 | [
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-0.1... | 9 | 9 | 0.067943 | -0.012265 | 0.053066 | -0.011962 | mattergen | mattergen_base |
mtgn_3253199_Tl2Pd1Br4 | Tl2 Pd1 Br4 | Tl4 Pd2 Br8 | I4/mmm | 139 | 0.000162 | 2025-12-14 08:45:06 | 1,064 | 2.356414 | 2.286006 | 2.288543 | 0.070407 | 0.002536 | 0.067871 | 0.070407 | -21.013285 | 0.016911 | 0.015004 | 0.015097 | -21.057144 | 0.009902 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.317309665425963, -0.1347059578462778, -2.924474671848504], [-3.694744429835752, 5.792063007755599, -1.1153626405135533], [-0.0791692202454506, 0.1222942921781197, 6.958679458143767]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.372374559531954, -0.013020255138540807, -2.8699734153043663], [-3.6915240551220654, 5.80457843586957, -1.2596175721461464], [-0.0038539482752789076, 0.0039624904423559175, 6.993550003831534]], "pbc": [true, true, true... | 0.015671 | 0.016911 | [
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0.00... | 6 | 6 | 0.15902 | 0.008904 | 0.165627 | 0.018537 | mattergen | mattergen_base |
mtgn_3564981_Cd3In1Ir1 | Cd3 In1 Ir1 | Cd9 In3 Ir3 | R-3m | 166 | 0.000012 | 2025-12-14 04:59:12 | 1,064 | 5.472418 | 6.475645 | 5.205392 | 1.003227 | 1.270253 | 0.267026 | 1.270253 | -14.240806 | 1.198565 | 0.989129 | 1.267561 | -14.797349 | 0.001242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.105155213073011, -0.0511000684287799, -1.8642313994197666], [-2.6477355095641686, 4.367029741694934, -1.8598773928710852], [-0.0287608747049962, -0.05557555955326, 5.4348641382870255]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.179196795178424, -0.03770578082539351, -1.8824784836684072], [-2.674037930475036, 4.437603528635584, -1.8782606152391148], [-0.02105161142756582, -0.042354878107330796, 5.5103553946975845]], "pbc": [true, true, true],... | 1.151752 | 1.267561 | [
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mtgn_593196_Rb2Ti1Br6 | Rb2 Ti1 Br6 | Rb2 Ti1 Br6 | P-3m1 | 164 | 0.00084 | 2025-12-14 08:42:00 | 1,064 | 2.709061 | 2.551134 | 2.551605 | 0.157927 | 0.000471 | 0.157456 | 0.157927 | -32.546212 | 0.098041 | 0.059033 | 0.05908 | -33.028492 | 0.012637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.189343031685306, -0.0058498983649779, 0.0037078773744017], [0.0102669000760792, 6.432286243794214, -3.7197102973330964], [-0.0051782164322269, 0.0055919432933977, 7.430003062705411]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.330443892187067, -0.00598199007428114, 0.003570304433467075], [0.010525933499748381, 6.495915601767984, -3.7569312367108507], [-0.005506502202023319, 0.005544132850600083, 7.504171872073079]], "pbc": [true, true, true... | 0.072051 | 0.098041 | [
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mtgn_3483512_Ce3Al3Ga2Ir1 | Ce3 Al3 Ga2 Ir1 | Ce3 Al3 Ga2 Ir1 | P-62m | 189 | -0.001721 | 2025-12-14 08:38:43 | 1,064 | 4.662518 | 4.705584 | 4.70508 | 0.043065 | 0.000503 | 0.042562 | 0.043065 | -49.496779 | 3.331483 | 3.269361 | 3.269615 | -49.884022 | 0.004384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.321765903217991, -0.0169110365253138, 0.0138449610248277], [0.0346998882734059, 6.055308805607921, -3.469547220599369], [-0.0224934193152623, -0.0237094248443985, 6.977944026088979]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.378905751804414, -0.01704798712473157, 0.014064226213922983], [0.03513559699525498, 6.1152855131577395, -3.503813788399701], [-0.022658311066631184, -0.02354989219826764, 7.0475503201466365]], "pbc": [true, true, true... | 3.290153 | 3.331483 | [
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0.0611576... | 6 | 6 | 0.442644 | 1.61689 | 0.39888 | 1.608101 | mattergen | mattergen_base |
mtgn_767004_Cu3Cl4 | Cu3 Cl4 | Cu6 Cl8 | I-42m | 121 | -0.000187 | 2025-12-14 11:24:57 | 1,064 | 1.72793 | 1.736382 | 1.791746 | 0.008452 | 0.055364 | 0.063816 | 0.063816 | -22.139625 | 0.334128 | 0.3323 | 0.312656 | -23.336363 | 0.02424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.809012217551784, -0.0003310156880589, -2.1399456313919663], [-0.9534913783736221, 4.7114118915548655, -2.142692255264543], [-0.0041629399856835, -0.0015221060225784, 6.466307329940695]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8913175361361185, -0.000665770532070836, -2.1803893028441976], [-0.9699191854803036, 4.7959529685383995, -2.1827098266438676], [-0.011451615188097083, -0.009731246666489361, 6.572295633244576]], "pbc": [true, true, tr... | 0.326361 | 0.334128 | [
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mtgn_1382161_Ba1Fe1B1O4 | Ba1 Fe1 B1 O4 | Ba2 Fe2 B2 O8 | Cm | 8 | 0.008101 | 2025-12-14 09:43:03 | 1,064 | 1.930324 | 1.92664 | 2.166908 | 0.003685 | 0.240268 | 0.236583 | 0.240268 | -51.770484 | 0.007227 | 0.006306 | 0.009414 | -49.687103 | 0.016278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.184234688518793, -0.2596451231482041, 1.703219958748977], [1.2155119843951652, 4.011740838126203, 1.7033401139391986], [-0.1803486643537254, -0.1258470560362014, 6.371694820824606]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.307480533134809, -0.17215431952687466, 1.700667483339154], [1.340518023360306, 4.096939427042069, 1.700751071678106], [-0.15766619166769014, -0.11013850144684377, 6.292044009274117]], "pbc": [true, true, true], "a": 4... | 0.007649 | 0.009414 | [
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mtgn_3668966_Ce3In3Pd1Rh2 | Ce3 In3 Pd1 Rh2 | Ce3 In3 Pd1 Rh2 | P-62m | 189 | 0 | 2025-12-14 05:00:52 | 1,064 | 5.089674 | 4.685644 | 4.6869 | 0.404031 | 0.001256 | 0.402774 | 0.404031 | -51.593248 | 4.651987 | 3.743776 | 3.742143 | -52.422749 | 0.002745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9608310779585674, -0.0060234632014993, 0.0024892243210787], [0.0113652144088187, 6.503265082199618, -3.745455455226786], [-0.0034067808425321, -0.0071458794394713, 7.504694367719452]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.986161401517201, -0.0060265294918962495, 0.0021047391676593495], [0.011982399039713149, 6.6422805003895915, -3.8264438264872513], [-0.0041019958876272414, -0.008279807084023637, 7.665269990981518]], "pbc": [true, true... | 4.045969 | 4.651987 | [
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0.009197609... | 6 | 6 | 0.430045 | 0.861655 | 0.306262 | 0.749612 | mattergen | mattergen_base |
mtgn_1321263_Be2P2H2 | Be2 P2 H2 | Be4 P4 H4 | C2/m | 12 | 0.009356 | 2025-12-14 06:52:40 | 1,064 | 3.087837 | 2.431308 | 2.450948 | 0.65653 | 0.01964 | 0.63689 | 0.65653 | -25.771735 | 0.060317 | 0.007506 | 0.00665 | -25.880083 | 0.067521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6666027115522133, 0.0188447713365464, -0.0061301488141645], [-1.8514568599166008, 3.1539389797433293, 0.0168397572325119], [0.0081994147508956, 0.1151283952003435, 7.446943196167814]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6467601002319467, 0.019879675243240594, -0.005252332723146519], [-1.840594856461803, 3.1612703921111915, 0.017273160042509606], [0.009498960441657702, 0.11008062383657889, 7.258952648764746]], "pbc": [true, true, true... | 0.024825 | 0.060317 | [
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0.0005... | 6 | 6 | 0.208268 | 0.266553 | 0.252272 | 0.335737 | mattergen | mattergen_base |
mtgn_3349424_Hf6Be1Sb2 | Hf6 Be1 Sb2 | Hf6 Be1 Sb2 | P-62m | 189 | -0.000003 | 2025-12-14 04:00:24 | 1,064 | 5.891273 | 5.390853 | 5.389288 | 0.500419 | 0.001565 | 0.501984 | 0.501984 | -75.578913 | 2.401561 | 2.92872 | 2.928708 | -75.19223 | 0.01438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.691224351425833, -0.0111789855165799, 0.0030049654581679], [0.0226878653589215, 6.474476225292296, -3.7223698250648676], [-0.0061883454603203, -0.0140171587869191, 7.468436946988684]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6917118607326547, -0.01130833893343294, 0.0029959718792342796], [0.0229067381514536, 6.59726745509425, -3.7925990929103732], [-0.006319990796647506, -0.014082111749713551, 7.609691521783961]], "pbc": [true, true, true... | 2.752996 | 2.92872 | [
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0.0015609499... | 6 | 6 | 0.351706 | 3.024642 | 0.327909 | 3.063104 | mattergen | mattergen_base |
mtgn_985770_Rb2Hf1Cu2S4 | Rb2 Hf1 Cu2 S4 | Rb4 Hf2 Cu4 S8 | C2/m | 12 | 0.006817 | 2025-12-14 09:34:23 | 1,064 | 2.643187 | 2.393873 | 2.591843 | 0.249314 | 0.19797 | 0.051344 | 0.249314 | -45.236347 | 0.124641 | 0.046118 | 0.035342 | -45.977161 | 0.016756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.786536021321294, 0.0049588589372818, 0.7944321701795244], [1.202004877159864, 6.416220578812519, 3.6513157937261354], [0.0124970579887721, 0.0985688406837409, 9.36464523189455]], "pbc": [true, true, true], "a": 3.8689... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8532904713774285, 0.004901573622066657, 0.8070225554794055], [1.2344781098234157, 6.41050343113344, 3.654844265429177], [0.023688968203743582, 0.04660000352526536, 9.46095692655188]], "pbc": [true, true, true], "a": 3... | 0.0687 | 0.124641 | [
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mtgn_3505877_O4F2 | O4 F2 | O4 F2 | P-1 | 2 | -0.000722 | 2025-12-14 06:47:33 | 1,064 | 1.323294 | 2.438376 | 1.529414 | 1.115082 | 0.908962 | 0.20612 | 1.115082 | -23.241469 | 0.335866 | 0.470293 | 0.640474 | -24.128277 | 0.061943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7250348976008385, 0.4293318026680334, 0.1806612783752759], [1.4842623564063164, 4.883492714778281, 0.3680517024947184], [-0.1490176677691694, -0.3002186299511154, 4.71439926799372]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9403548247578795, 0.4603455018317357, 0.34045258821808716], [1.5852801578557558, 5.1508755328306925, 0.542910378489466], [0.008827351612993794, -0.25126839246339616, 5.283034086513742]], "pbc": [true, true, true], "a"... | 0.482211 | 0.640474 | [
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mtgn_3676262_Li1Ca2Zn2 | Li1 Ca2 Zn2 | Li2 Ca4 Zn4 | Immm | 71 | 0.000199 | 2025-12-14 05:59:04 | 1,064 | 1.894412 | 1.888146 | 2.247233 | 0.006266 | 0.359087 | 0.352821 | 0.359087 | -8.92783 | 3.802341 | 4.897662 | 4.653478 | -9.407719 | 0.007957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.120405621554855, -0.0027429817290822, 1.591217234129906], [1.2980807472047453, 5.074642814148026, 2.757633577829823], [0.0752757906588577, 0.1851356520996858, 5.9159813793350615]], "pbc": [true, true, true], "a": 4.41... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287143571596684, -0.0005908742778893105, 1.6592556487853845], [1.3459619360537598, 5.085060881057309, 2.893383349650598], [0.14525045068532697, 0.2836342268096068, 5.994856162725143]], "pbc": [true, true, true], "a": ... | 4.45116 | 4.897662 | [
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mtgn_3409913_Ga1H1S2 | Ga1 H1 S2 | Ga2 H2 S4 | Cm | 8 | -0.001507 | 2025-12-14 03:22:26 | 1,064 | 2.417966 | 2.401511 | 2.447793 | 0.016455 | 0.046282 | 0.029827 | 0.046282 | -16.333253 | 0.021485 | 0.045346 | 0.009519 | -16.611534 | 0.04759 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5433018077138794, -0.0134040194724799, 0.9818775624347831], [1.6146803605507858, 3.153747267799405, 0.9827740905787087], [0.2252954713649162, 0.1424809412466117, 6.893643889793623]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.574825047637105, -0.036771411307216194, 0.9839023323635319], [1.6077263219927078, 3.1921324622083413, 0.9872111430652499], [0.09770275959334328, 0.06966028530961303, 7.378386317715742]], "pbc": [true, true, true], "a"... | 0.02545 | 0.045346 | [
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mtgn_670489_Rb2V1F6 | Rb2 V1 F6 | Rb8 V4 F24 | Fm-3m | 225 | 0.000026 | 2025-12-14 09:53:40 | 1,064 | 1.610599 | 1.609577 | 1.610509 | 0.001022 | 0.000932 | 0.00009 | 0.001022 | -47.866928 | 0.005433 | 0.006182 | 0.006302 | -46.485584 | 0.004011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3752111275346985, -0.1170595031656289, -2.8956205042270837], [-3.4268958012439126, 5.05228047390706, -0.3042142216859716], [-0.0778176799092692, 0.1056595884321627, 6.114632974584244]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.461407125985207, -0.10749580072681418, -2.934031677019119], [-3.476876018516399, 5.128823446962899, -0.31880422910088607], [-0.07354669481107053, 0.09876727431102333, 6.205917575554348]], "pbc": [true, true, true], "a... | 0.005972 | 0.006302 | [
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-0.... | 6 | 6 | 0.164306 | 0.070805 | 0.159299 | 0.070558 | mattergen | mattergen_base |
mtgn_645976_Li1Ce1P2Pd1 | Li1 Ce1 P2 Pd1 | Li2 Ce2 P4 Pd2 | I-4m2 | 119 | -0.00078 | 2025-12-14 04:41:16 | 1,064 | 4.27659 | 4.275511 | 4.617845 | 0.001078 | 0.342334 | 0.341255 | 0.342334 | -28.906833 | 1.903397 | 1.955965 | 3.226267 | -28.94519 | 0.001737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6810891325202797, 0.0025489757801415, -1.3246711654701897], [-0.4809395575753647, 3.6497475986994754, -1.3230913267774382], [0.0468250457362591, 0.0518961273637508, 5.90673231243986]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7215726316443742, 0.0025938555264184986, -1.3403708305683009], [-0.48612644576175207, 3.690821313884198, -1.3385325785912519], [0.056883966335582445, 0.06375270683214124, 6.003298312054648]], "pbc": [true, true, true]... | 2.361876 | 3.226267 | [
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mtgn_592349_Fe1Ag1S2 | Fe1 Ag1 S2 | Fe3 Ag3 S6 | R-3m | 166 | null | 2025-12-14 02:16:24 | 1,064 | 3.550387 | 3.550884 | 3.079344 | 0.000497 | 0.47154 | 0.471043 | 0.47154 | -20.167891 | 1.450983 | 1.492206 | 1.248383 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.231957163154703, -0.0004602021917829, -0.7177894436194651], [1.5312493403650138, 2.847078124804454, -0.7189908253527405], [-0.0536691274380642, -0.0289078987330724, 7.363288028001159]], "pbc": [true, true, true], "a":... | null | 1.39719 | 1.492206 | null | [
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0.116900744... | null | 6 | null | null | 0.6135 | 0.286592 | mattergen | mattergen_base |
mtgn_1070776_Ce2Te1H1N1 | Ce2 Te1 H1 N1 | Ce4 Te2 H2 N2 | I-4m2 | 119 | -0.000004 | 2025-12-14 04:09:25 | 1,064 | 2.883924 | 2.886281 | 2.935068 | 0.002357 | 0.048787 | 0.051144 | 0.051144 | -32.944751 | 0.848185 | 0.849363 | 0.816165 | -33.14851 | 0.008802 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7272637761875207, 0.0042904360169556, -1.0885356461753728], [-0.3204699130577746, 3.7140168165421774, -1.0860402423090012], [0.0189438324252585, 0.016750233560854, 6.989702864384715]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.798113836245892, 0.0037740543804005958, -1.1090100935628382], [-0.32702691195780953, 3.7850184059713445, -1.1060193010671295], [-0.02580514418569004, -0.031190670417843364, 6.96653324017887]], "pbc": [true, true, true... | 0.837904 | 0.849363 | [
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0.045635034... | 6 | 6 | 0.167069 | 0.540873 | 0.166147 | 0.606514 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3373934_Sc3Ru2 | Sc3 Ru2 | Sc6 Ru4 | I4/mmm | 139 | 0.000003 | 2025-12-14 04:57:29 | 1,064 | 5.71972 | 5.721965 | 5.594534 | 0.002245 | 0.127431 | 0.125186 | 0.127431 | -39.707836 | 3.557429 | 3.55446 | 2.498162 | -40.176338 | 0.002983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.153878538100309, -0.0026901004353208, -0.5913562432168672], [-0.108280849046893, 3.1520584519957104, -0.5915535542537163], [0.0167762788955794, 0.0187599002418258, 8.763001957915149]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2197459195343647, -0.0029573205942911456, -0.6047948588445172], [-0.1107942668745875, 3.2175291998752438, -0.6052139637188723], [-0.009473352313999543, -0.008975910108183457, 8.82055302951664]], "pbc": [true, true, tr... | 3.20335 | 3.557429 | [
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-0.08036487992251... | 6 | 6 | 0.539199 | 2.603869 | 0.477698 | 2.432005 | mattergen | mattergen_base |
mtgn_3385126_Tl2Ru1F6 | Tl2 Ru1 F6 | Tl8 Ru4 F24 | Fm-3m | 225 | 0.001033 | 2025-12-14 04:29:45 | 1,064 | 1.829134 | 1.828615 | 1.831456 | 0.00052 | 0.002842 | 0.002322 | 0.002842 | -41.283529 | 0.005713 | 0.005578 | 0.005706 | -41.800129 | 0.004486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.419782540275286, 0.0078078826950172, 3.122004974747393], [1.8039930049363793, 5.111367290649409, 3.118681058812986], [0.0057256384276401, 0.0041854396419781, 6.264296531398514]], "pbc": [true, true, true], "a": 6.2546... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.418479302610719, 0.00771683408910473, 3.1170249044971223], [1.8029976970939925, 5.110458790119071, 3.114539074963288], [0.007300798752269433, 0.006313592998309824, 6.2515709467270755]], "pbc": [true, true, true], "a":... | 0.005666 | 0.005713 | [
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-0.0946625... | 6 | 6 | 0.132227 | 0.036107 | 0.134447 | 0.035393 | mattergen | mattergen_base |
mtgn_3688398_Cr1Mo2N4 | Cr1 Mo2 N4 | Cr1 Mo2 N4 | P-1 | 2 | null | 2025-12-14 11:37:58 | 1,064 | 4.69642 | 5.130115 | 4.443062 | 0.433695 | 0.687053 | 0.253358 | 0.687053 | -66.47132 | 4.107416 | 3.309877 | 3.360565 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7515248070666023, 0.0013900199355292, -0.7109273497588875], [-0.555561762339191, 4.499763900558307, -2.3055378916178566], [-0.0144726397754653, -0.1225579069498137, 5.866699351577742]], "pbc": [true, true, true], "a":... | null | 3.592619 | 4.107416 | null | [
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0.123516423... | null | 6 | null | null | 1.2314 | 0.269186 | mattergen | mattergen_base |
mtgn_815934_Li2Si1F6 | Li2 Si1 F6 | Li2 Si1 F6 | P312 | 149 | 0.002341 | 2025-12-14 08:08:40 | 1,064 | 1.42 | 1.42951 | 1.429475 | 0.00951 | 0.000035 | 0.009475 | 0.00951 | -47.895857 | 0.000317 | 0.00035 | 0.00035 | -48.494308 | 0.006983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4231275629499285, -0.0019954579279908, 0.0053864464091694], [0.0068261528613525, 4.188358753040919, -2.417445320684006], [-0.0041765214796178, 0.0005355161445027, 4.835428022380009]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.490899664630706, -0.0015005605139705987, 0.005643762052118696], [0.007310629289909385, 4.233238060822624, -2.4431389761326145], [-0.004022784159807168, 0.0012864693031169785, 4.88811357040183]], "pbc": [true, true, tr... | 0.000339 | 0.00035 | [
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mtgn_3496630_Hf5N4 | Hf5 N4 | Hf5 N4 | P-3m1 | 164 | -0.000619 | 2025-12-14 04:13:55 | 1,064 | 4.309354 | 4.299484 | 2.770332 | 0.00987 | 1.529152 | 1.539022 | 1.539022 | -97.79379 | 5.126337 | 5.120045 | 4.755243 | -97.396194 | 0.005763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.187180290394056, 0.0043387076747001, 6.99988643157e-05], [-1.5976788679429825, 2.7578681779078873, -0.0002477729283339], [0.0019774396708545, 0.0006098413014885, 12.936759502546895]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.217424177553383, 0.004652139773070968, -0.00019766227843224195], [-1.6126039941260724, 2.7840011349047735, -0.0001429079340367438], [0.0008984538176951062, 0.0004861667307899634, 12.9928027100039]], "pbc": [true, true... | 5.000542 | 5.126337 | [
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0.145586790... | 6 | 6 | 1.298378 | 5.060478 | 1.396939 | 5.185455 | mattergen | mattergen_base |
mtgn_3452779_Ce3Hg1C1 | Ce3 Hg1 C1 | Ce3 Hg1 C1 | Pm-3m | 221 | 0.000001 | 2025-12-14 03:48:50 | 1,064 | 4.889431 | 4.889525 | 4.889518 | 0.000094 | 0.000008 | 0.000086 | 0.000094 | -28.306921 | 4.406238 | 4.405878 | 4.406232 | -28.468914 | 0.000177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.889668061133785, -0.0009897636572362, 0.0010765838539439], [0.0015275958931599, 4.888942451062974, 0.0037900206115853], [0.0002855016247375, -0.0025840713094329, 4.889546585701267]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957197534901684, -0.00030023374123294857, 0.0007071790392126126], [0.0022513701598990002, 4.956528255603911, 0.005701531991404928], [-9.461757363753365e-05, -0.0007600641228826944, 4.9563700177250185]], "pbc": [true, ... | 4.406116 | 4.406238 | [
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0.125453... | 6 | 6 | 0.750695 | 2.683957 | 0.660475 | 2.534818 | mattergen | mattergen_base |
mtgn_3531076_Rb2Bi4Pd1Pt2 | Rb2 Bi4 Pd1 Pt2 | Rb4 Bi8 Pd2 Pt4 | C2/m | 12 | -0.000092 | 2025-12-14 12:58:27 | 1,064 | 4.037355 | 3.211509 | 4.612521 | 0.825846 | 1.401012 | 0.575167 | 1.401012 | -37.434752 | 3.009656 | 1.178511 | 3.426391 | -37.672184 | 0.032687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.182581871244162, -0.0013056806045484, -1.2482208065760751], [-0.3316550383527463, 7.844514352083426, -1.1145581265487357], [0.1301006828462111, 0.0908467142751491, 8.13189308168955]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347013612634914, 3.444320877296355e-05, -1.2911421567254493], [-0.3493182781546113, 8.047732934601832, -1.177037544083077], [0.12177016403252723, 0.0613323208251365, 8.366782850598375]], "pbc": [true, true, true], "a"... | 2.538186 | 3.426391 | [
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0.0023870920... | 6 | 6 | 1.718305 | 0.94777 | 1.618519 | 0.878359 | mattergen | mattergen_base |
mtgn_3289128_Ce3Ga1Ge2Pt3 | Ce3 Ga1 Ge2 Pt3 | Ce3 Ga1 Ge2 Pt3 | P-62m | 189 | null | 2025-12-14 06:28:27 | 1,064 | 4.653981 | 4.457109 | 4.457352 | 0.196872 | 0.000243 | 0.196629 | 0.196872 | -56.175869 | 3.625208 | 3.79413 | 3.793519 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.381125811374337, -5.62365699371e-05, 0.0008183975749999], [0.0003962852683268, 5.867266137021575, -3.3884784480116847], [-0.0014767609765899, 0.0008690935774333, 6.775502358621019]], "pbc": [true, true, true], "a": 4.... | null | 3.737619 | 3.79413 | null | [
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0.067775... | null | 6 | null | null | 0.767387 | 2.722433 | mattergen | mattergen_base |
mtgn_3163017_Ce3Ga1Ag2Pd3 | Ce3 Ga1 Ag2 Pd3 | Ce6 Ga2 Ag4 Pd6 | Amm2 | 38 | 0.000066 | 2025-12-14 09:20:05 | 1,064 | 4.461203 | 4.298742 | 4.177721 | 0.162461 | 0.12102 | 0.283481 | 0.283481 | -47.068086 | 4.022043 | 4.211791 | 3.616996 | -47.343353 | 0.011698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.917938530994634, -0.0018411280648599, 0.0005008511622769], [0.0029209672041635, 6.461292736813558, -3.660966311305796], [-0.0006873065757803, -0.0087444348516624, 7.335858083107855]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.96787662106555, -0.0015252479154847507, 0.0005279275998006771], [0.003508282157186753, 6.554251772668733, -3.746452250010852], [-0.0006682206760880307, -0.007166923003070642, 7.510177711396844]], "pbc": [true, true, t... | 3.950276 | 4.211791 | [
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mtgn_3066475_B1As1H2O5 | B1 As1 H2 O5 | B2 As2 H4 O10 | Cm | 8 | null | 2025-12-14 08:03:58 | 1,064 | 1.789498 | 1.764824 | 1.790448 | 0.024675 | 0.025624 | 0.00095 | 0.025624 | -55.494811 | 0.00204 | 0.001672 | 0.001927 | -55.621815 | 0.01996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.247202250297394, 0.0327411209626385, 1.439525146238512], [0.863437041877858, 4.779242275957339, 1.237567815047885], [0.011155664100948, 0.0453640831301422, 4.480118393272687]], "pbc": [true, true, true], "a": 4.484643... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.277794593954414, -0.004980967740627074, 1.4367480762665934], [0.8393659150365625, 4.926977717015118, 1.197695037926768], [-0.0014228890299855133, 0.0037861269292932013, 4.508511716985954]], "pbc": [true, true, true], ... | 0.001879 | 0.00204 | [
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-0.152491... | 0 | 0 | 0.077494 | 0.002103 | 0.083502 | -0.005094 | mattergen | mattergen_base |
mtgn_1038769_Fe2Hg1S2 | Fe2 Hg1 S2 | Fe4 Hg2 S4 | I4/mmm | 139 | 0.002968 | 2025-12-14 05:54:31 | 1,064 | 4.422365 | 4.406966 | 3.328263 | 0.015399 | 1.078702 | 1.094102 | 1.094102 | -26.806245 | 2.17456 | 2.169826 | 0.477531 | -27.462467 | 0.042799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.496760728918514, 0.0099012201651654, -0.7453230500586365], [-0.1688731907014818, 3.4932577358480357, -0.7470969664306731], [-0.1256078227594118, -0.1318624441842858, 7.985122995986536]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5186467196237414, 0.009626867028647389, -0.7507583171750412], [-0.17007770905699507, 3.5146559701601485, -0.7516547553685389], [0.10943521115175561, 0.1148147305820238, 9.129418669274985]], "pbc": [true, true, true], ... | 1.607306 | 2.17456 | [
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0.1006861138... | 6 | 6 | 0.241741 | 0.068306 | 0.240503 | 0.081541 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_876815_V4Mo1 | V4 Mo1 | V8 Mo2 | I4/m | 87 | -0.000003 | 2025-12-14 04:18:33 | 1,064 | 4.978866 | 4.558828 | 4.602261 | 0.420038 | 0.043433 | 0.376605 | 0.420038 | -46.923027 | 2.052365 | 2.081324 | 2.403395 | -47.50811 | 0.002522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.811791329709399, 0.0332736533235748, 0.9330614480965134], [1.4623443488027625, 4.727509660681845, 0.4569500919412071], [0.0496168606271585, -0.0095601573648578, 4.952576675706648]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8968397007604647, 0.0002111375703135241, 0.9221381220991113], [1.446660161600833, 4.793496852942528, 0.46171684674266067], [0.004138863998749182, 0.0011301318435979917, 5.03547858164459]], "pbc": [true, true, true], "... | 2.179028 | 2.403395 | [
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0.0917882703978... | 6 | 6 | 0.932448 | 3.897219 | 0.890916 | 3.508394 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_796640_Ce2Ti2N5 | Ce2 Ti2 N5 | Ce4 Ti4 N10 | C2/m | 12 | 0.003486 | 2025-12-14 08:19:57 | 1,064 | 3.859206 | 3.417241 | 3.450303 | 0.441964 | 0.033062 | 0.408903 | 0.441964 | -81.537317 | 0.726821 | 0.718079 | 1.06395 | -82.271904 | 0.0177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8202976159605964, -0.0065372127062774, -1.379890942834446], [-0.7251430335298455, 5.121876544270548, -2.028676578902074], [-0.016688182022465, -0.0595851003586291, 5.932053762583053]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.825470893306416, -0.006090214759534008, -1.3818017484649863], [-0.7419650833127447, 5.260310190529554, -2.077658863636175], [-0.01174533683628823, -0.10846293682768575, 5.954266887232155]], "pbc": [true, true, true], ... | 0.836283 | 1.06395 | [
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0.0... | 6 | 6 | 0.381851 | 0.586233 | 0.410619 | 0.548246 | mattergen | mattergen_base |
mtgn_3701581_Rb2Cu2Sn1Te4 | Rb2 Cu2 Sn1 Te4 | Rb4 Cu4 Sn2 Te8 | C2/m | 12 | 0.000942 | 2025-12-14 08:43:57 | 1,064 | 2.72136 | 2.826418 | 3.255338 | 0.105058 | 0.428921 | 0.533979 | 0.533979 | -29.990737 | 1.183342 | 0.485013 | 2.931523 | -31.042213 | 0.005984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.109823783947334, 0.0021583718519327, -1.0645712270339174], [-0.7818766333156889, 8.092624003467396, -2.9955980922412686], [-0.0031941903492024, 0.0146322602458088, 8.379883387326288]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.157494504903614, 0.0011439666787419229, -1.082470257762692], [-0.7985270442533076, 7.9756857145573585, -3.0678674352145343], [0.015932323610778596, 0.021107443531430105, 8.594468561166495]], "pbc": [true, true, true],... | 1.533293 | 2.931523 | [
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0.03053... | 1 | 1 | 0.679206 | 0.339209 | 0.67314 | 0.354762 | mattergen | mattergen_base |
mtgn_770527_Ce2Sb3N2 | Ce2 Sb3 N2 | Ce4 Sb6 N4 | I4/mmm | 139 | 0.007616 | 2025-12-14 08:12:22 | 1,064 | 4.158716 | 4.144639 | 4.811553 | 0.014077 | 0.666915 | 0.652837 | 0.666915 | -47.079226 | 5.668035 | 5.661301 | 3.239868 | -47.22718 | 0.012743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.035216818312813, -0.0016320133266011, -0.8877774764255687], [-0.1928915640136746, 4.026548159743301, -0.8891106543215331], [-0.0914375406451877, -0.0937850518722684, 9.172904595599476]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9821770652604638, -0.002568347723389598, -0.8780260955767945], [-0.1909524280305651, 3.977917301118238, -0.8776419057233132], [0.06992810158348584, 0.07852011892989091, 9.7994327062303]], "pbc": [true, true, true], "a... | 4.856402 | 5.668035 | [
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0.06782212... | 6 | 6 | 0.229323 | 0.980259 | 0.176454 | 0.683498 | mattergen | mattergen_base |
mtgn_2859446_Li2Cd1O2 | Li2 Cd1 O2 | Li2 Cd1 O2 | P-3m1 | 164 | -0.000281 | 2025-12-14 04:52:21 | 1,064 | 2.114484 | 2.114602 | 2.15927 | 0.000118 | 0.044668 | 0.044786 | 0.044786 | -22.072944 | 0.006574 | 0.006573 | 0.006924 | -22.290983 | 0.006551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.296461395595546, 0.0004741821229127, 0.0006851668315341], [-1.6487524121907862, 2.854331677547502, -0.0005504296450648], [-0.0016233766510223, 0.0008501063138405, 5.401105581946819]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3390792521888693, 0.00012582789254866116, 0.0004209005235119474], [-1.670375015870001, 2.8911819654624265, -0.00033055626676315006], [-0.0020936503280257978, 0.0010327833595737998, 5.4835267025516226]], "pbc": [true, ... | 0.00669 | 0.006924 | [
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-0... | 0 | 0 | 0.028874 | 0.034261 | 0.025718 | 0.067851 | mattergen | mattergen_base |
mtgn_1384793_Hg2H2 | Hg2 H2 | Hg2 H2 | P-1 | 2 | 0.005197 | 2025-12-14 03:16:57 | 1,064 | 3.542197 | 3.54195 | 2.540419 | 0.000246 | 1.001532 | 1.001778 | 1.001778 | -6.997508 | 0.104201 | 0.111859 | 0.022969 | -7.29666 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3390084087361256, 0.6572031872350051, -0.5385440982023805], [0.7459128728162234, 3.318811516670723, -0.5070478902899097], [-0.3670578854471109, -0.3769189465754542, 8.583508916646245]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.257620613893678, 0.6878025401901608, -0.6771410943310441], [0.7614173172561451, 3.248324961020332, -0.6449405714713338], [-0.2354644390957556, -0.20252718628262215, 11.252965704285929]], "pbc": [true, true, true], "a"... | 0.079676 | 0.111859 | [
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-0.02805... | 6 | 6 | 0.29987 | 0.037963 | 0.341321 | 0.121365 | mattergen | mattergen_base |
mtgn_3414155_Hf3Ga3Co1Pd2 | Hf3 Ga3 Co1 Pd2 | Hf3 Ga3 Co1 Pd2 | P-62m | 189 | 0.001569 | 2025-12-14 05:38:49 | 1,064 | 5.115864 | 5.134714 | 5.13531 | 0.01885 | 0.000595 | 0.019446 | 0.019446 | -61.899967 | 2.024145 | 1.908295 | 1.908561 | -62.506748 | 0.001255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.348397000792325, -0.0192987070378301, 0.012816977533921], [0.0487223990701038, 6.121209081165911, -3.505614174357272], [-0.0280202968772935, -0.0248896095379346, 7.05395521445496]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3717278329281686, -0.01933208592224034, 0.013108367991208961], [0.0495015621967849, 6.222606046747533, -3.5633746651122253], [-0.028053381047451417, -0.025131755642394126, 7.1704830455196005]], "pbc": [true, true, tru... | 1.947 | 2.024145 | [
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0.0020193... | 6 | 6 | 0.41999 | 1.875802 | 0.365877 | 1.933794 | mattergen | mattergen_base |
mtgn_595096_K1Ce1S2 | K1 Ce1 S2 | K1 Ce1 S2 | P-3m1 | 164 | 0.014215 | 2025-12-14 01:45:07 | 1,064 | 2.24406 | 2.244323 | 2.286146 | 0.000263 | 0.041823 | 0.042086 | 0.042086 | -22.148682 | 0.220917 | 0.220646 | 0.021521 | -22.223503 | 0.002862 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.120218527429479, 0.0013209223001138, -0.0017593444390764], [-2.0611056235506258, 3.567615825246185, 0.0005310960319229], [0.000819089184604, -0.0006657233049139, 7.591971424543977]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163739131553768, 0.0010831082408079857, -0.0014079123356771906], [-2.083094413666868, 3.6053916269630646, 0.0005581719360188394], [0.0015204717656657019, -0.00023182866409360018, 7.702792485418523]], "pbc": [true, tru... | 0.154361 | 0.220917 | [
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0.031075... | 6 | 6 | 0.082903 | 0.06391 | 0.11494 | 0.066989 | mattergen | mattergen_base |
mtgn_3468228_Rb2I1O1F5 | Rb2 I1 O1 F5 | Rb4 I2 O2 F10 | Cm | 8 | -0.000729 | 2025-12-14 01:52:53 | 1,064 | 1.721456 | 1.754283 | 1.770963 | 0.032827 | 0.01668 | 0.049507 | 0.049507 | -35.295229 | 0.003021 | 0.002879 | 0.003077 | -35.812141 | 0.012009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878724620655741, -0.0289749037835333, 0.0806974463486968], [0.0226465984333794, 5.440741919267375, 3.3356560427005046], [-0.0614780792258246, 0.0749264555331227, 6.378640811984988]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9291702157376305, -0.03445567089944342, 0.07493774341536408], [0.013336956899724778, 5.469379950524959, 3.32347318726927], [-0.07011320392005287, 0.047966205184639815, 6.400180421613761]], "pbc": [true, true, true], "... | 0.002992 | 0.003077 | [
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-0.148... | 6 | 6 | 0.109736 | 0.088158 | 0.109521 | 0.088062 | mattergen | mattergen_base |
mtgn_3614905_Sr2Co2Sn2N1 | Sr2 Co2 Sn2 N1 | Sr4 Co4 Sn4 N2 | C2/m | 12 | 0.00003 | 2025-12-14 12:34:29 | 1,064 | 3.750441 | 4.168482 | 3.730118 | 0.418041 | 0.438364 | 0.020323 | 0.438364 | -36.586031 | 2.042427 | 1.583142 | 2.908072 | -37.044411 | 0.019409 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.041842370256841, -0.0018789086378934, 1.368622076405046], [1.6340624062376026, 5.4947587041906525, 1.8248309118623987], [0.0355813458519301, -0.0886454714396758, 6.575077739028862]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03119008341222, -0.00011412789929335921, 1.3626181722778345], [1.5865695578384909, 5.623137044680304, 1.9519865876785536], [-0.031486534946122066, 0.024505063891484994, 6.744402838953421]], "pbc": [true, true, true], ... | 2.17788 | 2.908072 | [
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0.0716739100... | 6 | 6 | 0.75304 | 0.697133 | 0.881454 | 0.619898 | mattergen | mattergen_base |
mtgn_3667661_Sr1Cr1F4 | Sr1 Cr1 F4 | Sr2 Cr2 F8 | C2/m | 12 | 0.010647 | 2025-12-14 06:16:49 | 1,064 | 1.622287 | 1.622225 | 1.606831 | 0.000062 | 0.015394 | 0.015456 | 0.015456 | -36.84325 | 0.003822 | 0.003822 | 0.002272 | -36.246601 | 0.014088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.118686422654174, -0.0090045253600605, -0.5658178495100232], [0.0120410232238558, 4.122024548741863, -0.5591336438558384], [0.0160934366158958, 0.0020774983485799, 5.444992127548247]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.131191250778567, 0.005562856452730732, -0.5845221317298444], [0.028084301902204616, 4.133329159780605, -0.5735263537978824], [-0.05269236203983262, -0.06555085131984428, 5.573115564413651]], "pbc": [true, true, true],... | 0.003305 | 0.003822 | [
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-0.10182... | 6 | 6 | -0.015663 | -0.072296 | -0.003326 | -0.072526 | mattergen | mattergen_base |
mtgn_3041221_Cu1Sn2Au1 | Cu1 Sn2 Au1 | Cu1 Sn2 Au1 | P-3m1 | 164 | -0.002716 | 2025-12-14 02:33:32 | 1,064 | 5.978672 | 5.961725 | 5.974316 | 0.016947 | 0.012591 | 0.004356 | 0.016947 | -15.055732 | 5.54205 | 5.59141 | 3.522336 | -15.813552 | 0.000302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.222494886365764, -0.0003880935655593, -9.36956793e-07], [-2.1107118425689846, 3.6593833522970236, -0.0001617106935], [0.0001174389558231, -0.0001325041347546, 5.292697090248637]], "pbc": [true, true, true], "a": 4.222... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309262641504057, -0.00040465606121332123, -1.7375533463141241e-06], [-2.1540922117070513, 3.733941217617856, -0.00012601105273046294], [0.000117025446286594, -8.392748524541499e-05, 5.308188441361807]], "pbc": [true, ... | 4.885265 | 5.59141 | [
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0.0473... | 6 | 6 | 0.43245 | 2.146077 | 0.40989 | 2.054591 | mattergen | mattergen_base |
mtgn_3064463_Hf6Si1Bi2 | Hf6 Si1 Bi2 | Hf6 Si1 Bi2 | P-62m | 189 | -0.004143 | 2025-12-14 03:22:04 | 1,064 | 4.537477 | 5.393609 | 5.398718 | 0.856132 | 0.005109 | 0.861241 | 0.861241 | -75.813649 | 3.172049 | 3.510358 | 3.509537 | -75.934532 | 0.009476 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.888707346278545, -0.0040523487014345, 0.0019777444213554], [0.0079095245759719, 6.504871128733904, -3.7498360624253055], [-0.0045428663992855, -0.0043816604770963, 7.5085875499250685]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8269658497714425, -0.003662334897411851, 0.002159268091606432], [0.008469076692695988, 6.668892681542935, -3.844434944885823], [-0.004217816730969228, -0.00402683017129016, 7.698818572081443]], "pbc": [true, true, tru... | 3.397315 | 3.510358 | [
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0.019378... | 6 | 6 | 0.348865 | 3.317398 | 0.347342 | 3.264095 | mattergen | mattergen_base |
mtgn_2887047_Li4Pd1O4 | Li4 Pd1 O4 | Li8 Pd2 O8 | C2/m | 12 | 0.001592 | 2025-12-14 11:22:43 | 1,064 | 2.751958 | 2.955437 | 2.690538 | 0.203479 | 0.264899 | 0.061421 | 0.264899 | -45.886366 | 0.039663 | 0.088363 | 0.034528 | -45.769127 | 0.013086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9015696081606817, 0.0061568146538199, 0.7170793589589821], [1.2821138721797591, 4.80922183092358, 1.0899572563998152], [-0.0045190357832183, -0.0290571763460778, 6.235584242345181]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.942652256821266, 0.002446219568757109, 0.7276848663129755], [1.2842886855426894, 4.923915443472351, 1.1450359085272948], [-0.005389055037980341, 0.020659279819231595, 6.330880889643843]], "pbc": [true, true, true], "a... | 0.054185 | 0.088363 | [
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-0.03... | 6 | 6 | 0.469128 | 0.581909 | 0.449331 | 0.554565 | mattergen | mattergen_base |
mtgn_802597_Rb2W1O4 | Rb2 W1 O4 | Rb4 W2 O8 | I-42m | 121 | 0.004732 | 2025-12-14 12:21:47 | 1,064 | 1.621359 | 1.619908 | 1.618334 | 0.00145 | 0.001575 | 0.003025 | 0.003025 | -49.761762 | 0.001881 | 0.001852 | 0.001854 | -43.074612 | 0.003574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.760392604040709, 0.0045711668522896, -3.305138604918979], [-1.9151633306811302, 5.428453268735919, -3.3136924597435726], [-0.0210583528041325, -0.0277574926353978, 6.630271835252237]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.765425274274505, 0.002676625904340769, -3.3071416154175415], [-1.9176128461954194, 5.43416152029395, -3.313933642040053], [-0.013729851519618332, -0.01522026259109996, 6.647096513371697]], "pbc": [true, true, true], "... | 0.001862 | 0.001881 | [
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mtgn_1279749_Hf6Os1Pb2 | Hf6 Os1 Pb2 | Hf6 Os1 Pb2 | P-62m | 189 | -0.000005 | 2025-12-14 03:33:06 | 1,064 | 3.757051 | 4.397494 | 4.396137 | 0.640442 | 0.001356 | 0.639086 | 0.640442 | -79.693678 | 4.423136 | 3.42461 | 3.42205 | -80.090073 | 0.003074 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4316151523662524, 0.0010032505534329, -0.0005711843008097], [-0.0028805397204552, 6.937531574609129, -4.004667604699109], [0.0013851445160657, -0.0002498925167715, 8.011476376109162]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5045637519671713, 0.0011894115340088315, -0.0005142278105770688], [-0.0026606795022770346, 7.01877227861359, -4.048354380239726], [0.0015570265296284281, 0.001130546378753597, 8.101268221711637]], "pbc": [true, true, ... | 3.756599 | 4.423136 | [
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0.023101532... | 6 | 6 | 0.383697 | 3.229126 | 0.339341 | 3.150081 | mattergen | mattergen_base |
mtgn_3239022_V2Co1N2 | V2 Co1 N2 | V4 Co2 N4 | I4/mmm | 139 | null | 2025-12-14 04:58:07 | 1,064 | 4.635936 | 4.688348 | 6.884587 | 0.052412 | 2.196239 | 2.248652 | 2.248652 | -45.313035 | 3.692221 | 3.65263 | 2.890682 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.768574206563199, -0.0004536696700083, -0.6720371036943973], [-0.1613754246323763, 2.764199414922286, -0.6706893413027718], [-0.0162049410745191, -0.0200990918299222, 5.972683616216291]], "pbc": [true, true, true], "a"... | null | 3.411844 | 3.692221 | null | [
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0.13964448500... | null | 6 | null | null | 1.69769 | 1.986449 | mattergen | mattergen_base |
mtgn_816755_F4 | F4 | F6 | R-3m | 166 | -0.00047 | 2025-12-14 02:32:01 | 1,064 | 1.272047 | 1.799423 | 1.279298 | 0.527376 | 0.520125 | 0.007251 | 0.527376 | -7.161216 | 0.001729 | 0.004696 | 0.001954 | -7.627089 | 0.004846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.195150100434096, 0.0095033999881374, -0.0546745149566984], [0.0082408932542452, 3.530363124215177, -1.7362394643036385], [0.0252759259934982, -0.1561500452375978, 5.677551866544481]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.867338306016659, 0.012336409413537551, -0.07908969490136121], [0.018235781189956085, 3.607177516591767, -2.2196573815619995], [0.012221421487958673, -0.23193072008666688, 7.115030236917334]], "pbc": [true, true, true]... | 0.002793 | 0.004696 | [
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-0.2776... | 6 | 6 | 0.473613 | 0.394063 | 0.466274 | 0.808407 | mattergen | dft_band_gap |
mtgn_3467282_Ce6Co1Ge2 | Ce6 Co1 Ge2 | Ce6 Co1 Ge2 | P-62m | 189 | 0.000003 | 2025-12-14 02:50:13 | 1,064 | 4.665367 | 4.570262 | 4.569709 | 0.095105 | 0.000553 | 0.095658 | 0.095658 | -55.315837 | 4.985353 | 4.684207 | 4.684478 | -55.719788 | 0.01025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.717915114290816, -0.0254276562546528, 0.0164451165973367], [0.0649549985110537, 6.9273378081138866, -3.964238072665343], [-0.0352199521473985, -0.0303798571299733, 7.981710128289726]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.785856227565199, -0.025942278011333347, 0.01670377225205784], [0.06610515151129455, 7.056199348793463, -4.035826911306642], [-0.03594734456996138, -0.028899350676044808, 8.12942195421763]], "pbc": [true, true, true], ... | 4.784679 | 4.985353 | [
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0.0671395... | [
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0.0792993... | 6 | 6 | 0.487456 | 2.439775 | 0.40607 | 2.172013 | mattergen | mattergen_base |
mtgn_3445569_Sr2P2 | Sr2 P2 | Sr4 P4 | Immm | 71 | -0.001229 | 2025-12-14 02:59:19 | 1,064 | 2.904684 | 3.084897 | 2.984289 | 0.180213 | 0.100608 | 0.079605 | 0.180213 | -18.033832 | 0.248168 | 0.111754 | 0.119911 | -18.383602 | 0.014276 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.13932579579551, -0.000332030800669, 1.8352531548329052], [1.6890838771951147, 5.058251288121858, 1.777822044840968], [-0.0143718232659445, -0.0036542715863242, 5.622367767916074]], "pbc": [true, true, true], "a": 4.52... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.082497627944735, 0.00028396501087492803, 1.8098980516388015], [1.7103529837018032, 5.182277781509044, 1.6547064659834236], [-0.08277968969295531, -0.14484841302789683, 5.699381475557218]], "pbc": [true, true, true], "... | 0.159945 | 0.248168 | [
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0.07949... | [
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0.0815455... | 6 | 6 | 0.321258 | 0.382377 | 0.302254 | 0.407507 | mattergen | mattergen_base |
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