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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3622009_Na1I1F6 | Na1 I1 F6 | Na3 I3 F18 | R-3 | 148 | -0.000188 | 2025-12-13 20:06:55 | 1,064 | 1.743707 | 1.743821 | 1.744051 | 0.000115 | 0.000229 | 0.000344 | 0.000344 | -29.092394 | 0.003642 | 0.003641 | 0.003584 | -29.453342 | 0.028145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.790338659601074, 0.0065134222557584, -2.4881593647590803], [-3.047891576542503, 4.471712357516833, -0.00274575171005], [0.0437153406663882, 0.0314328644860176, 5.928322968817444]], "pbc": [true, true, true], "a": 5.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.975533238975611, 0.009536887786403658, -2.5812360541548443], [-3.1643934863342635, 4.645859552802291, -0.005266739392127489], [-0.005305355370255528, -0.005160031373125468, 6.052379060847993]], "pbc": [true, true, tru... | 0.003622 | 0.003642 | [
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-0.... | 6 | 6 | 0.11544 | 0.084158 | 0.109772 | 0.09363 | mattergen | mattergen_base |
mtgn_3560836_Na2Pd1Br5 | Na2 Pd1 Br5 | Na4 Pd2 Br10 | Cm | 8 | 0.001162 | 2025-12-13 20:07:45 | 1,064 | 1.939483 | 2.704054 | 2.617395 | 0.764571 | 0.086659 | 0.677912 | 0.764571 | -23.417094 | 0.254939 | 0.187367 | 0.192501 | -23.256868 | 0.051892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.059688022338919, -0.0346039992156251, 1.7710677986337895], [2.585528542803666, 6.5747060106330695, 0.0241100684894503], [0.0749543798915028, -0.2443402314043884, 7.059832204573205]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.124340494723173, -0.02316549773093664, 1.806008788653513], [2.556936437589816, 6.888060011728509, 0.24643114339950925], [0.022059590285194067, 0.002084223629314177, 7.353260252374161]], "pbc": [true, true, true], "a":... | 0.211602 | 0.254939 | [
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0.01... | 6 | 6 | 0.138173 | 0.089709 | 0.146047 | 0.093745 | mattergen | mattergen_base |
mtgn_3517185_Na2H4N2 | Na2 H4 N2 | Na2 H4 N2 | P-42_1m | 113 | 0.00257 | 2025-12-13 20:16:00 | 1,064 | 1.689469 | 1.776687 | 1.777278 | 0.087219 | 0.000591 | 0.08781 | 0.08781 | -35.658473 | 0.002101 | 0.004249 | 0.004248 | -35.571468 | 0.050118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.005555769496326, 0.0052072429907709, -0.0003521038863306], [-0.0054590810733867, 4.286401140769868, -0.0011681807615842], [0.000166316281833, 0.0013662600891405, 4.294953676376354]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549994866212458, 0.007614562613970382, 0.00046964445653172417], [-0.0037254989264216415, 4.364794467566244, -0.002292065970224109], [0.0011234869932725986, 0.000287268490799089, 4.369518393051494]], "pbc": [true, true... | 0.003533 | 0.004249 | [
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-0.023... | 6 | 6 | 0.22856 | 0.1165 | 0.199337 | 0.104806 | mattergen | mattergen_base |
mtgn_3610754_Na2H2S4 | Na2 H2 S4 | Na2 H2 S4 | Cm | 8 | 0.008334 | 2025-12-13 20:30:39 | 1,064 | 2.147557 | 2.014627 | 2.356992 | 0.13293 | 0.342365 | 0.209435 | 0.342365 | -29.220924 | 0.017345 | 0.00484 | 0.014552 | -29.453436 | 0.049195 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.499386073397316, 0.0004669606326629, -2.4054510429437217], [-3.038038359315674, 6.566729762682304, -0.2919864439482379], [-0.0253512875958835, -0.1250152483258506, 5.424125544281591]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.646858094811273, 0.0005658840916680367, -2.4682182406986253], [-3.1819017178257156, 6.730624879179964, -0.38293414215356314], [0.11391599489840006, -0.11217171567168004, 5.828684703128682]], "pbc": [true, true, true],... | 0.012246 | 0.017345 | [
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-0.... | 6 | 6 | 0.1596 | 0.088163 | 0.151739 | 0.0597 | mattergen | mattergen_base |
mtgn_677947_Tl2In1F5 | Tl2 In1 F5 | Tl4 In2 F10 | Immm | 71 | -0.000099 | 2025-12-13 20:40:32 | 1,064 | 1.715199 | 1.745282 | 1.778262 | 0.030083 | 0.032979 | 0.063062 | 0.063062 | -33.961415 | 0.002886 | 0.003295 | 0.003796 | -34.493767 | 0.016406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.107605337518158, 0.0034209593387721, -1.3529474803270145], [-0.9871159592178933, 5.637129667730558, -2.9854663490940894], [0.0107967458248613, -0.0151342286977458, 6.948598754158689]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.099332727580384, 0.003069888342721843, -1.350326478929864], [-0.9976822356315254, 5.7077802988411435, -3.0161424312762257], [0.05766834588418765, 0.023333557047935757, 7.077621112804594]], "pbc": [true, true, true], "... | 0.003325 | 0.003796 | [
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-0.1... | 6 | 6 | -0.101893 | -0.042937 | -0.095858 | -0.037881 | mattergen | mattergen_base |
mtgn_1274596_Na2Mg1Bi1O4 | Na2 Mg1 Bi1 O4 | Na2 Mg1 Bi1 O4 | P2/m | 10 | 0.008958 | 2025-12-13 20:19:15 | 1,064 | 2.116639 | 2.140732 | 2.261984 | 0.024093 | 0.121253 | 0.145345 | 0.145345 | -41.136067 | 0.007819 | 0.011491 | 0.013152 | -40.996998 | 0.009628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2937678106878425, -0.0008670536629016, -4.99632584386e-05], [0.0014095381100573, 5.48559385224118, -1.7861533590949286], [-0.0002477250213874, -0.0187075147392208, 5.560464946365974]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3422571235524425, -0.0009161513218138665, 4.927860356211199e-05], [0.0013120566841576737, 5.553587646793963, -1.8365258199511907], [-8.853938091140921e-05, -0.04259232824536872, 5.644410683028945]], "pbc": [true, true... | 0.010821 | 0.013152 | [
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-0.0514... | 0 | 0 | 0.074258 | 0.137603 | 0.076666 | 0.133371 | mattergen | mattergen_base |
mtgn_3141838_Cs2As1Br1Cl4 | Cs2 As1 Br1 Cl4 | Cs4 As2 Br2 Cl8 | Cm | 8 | 0.00093 | 2025-12-13 20:46:06 | 1,064 | 1.949469 | 1.923545 | 1.926974 | 0.025923 | 0.003429 | 0.022495 | 0.025923 | -26.172838 | 0.00536 | 0.005173 | 0.005319 | -26.234436 | 0.008027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.703452269654478, 0.0697672525117357, 4.062802202651866], [2.694041878881796, 6.166289747784023, 3.1681269632024947], [-0.0148553153865124, 0.0448353376826299, 7.250577754301735]], "pbc": [true, true, true], "a": 7.838... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.775851966585105, 0.07877666453017745, 4.133198729515365], [2.7361939781520292, 6.220595558360883, 3.214105509182658], [-0.009747354700981798, 0.03689395744423815, 7.36764050458204]], "pbc": [true, true, true], "a": 7.... | 0.005284 | 0.00536 | [
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-... | 6 | 6 | 0.127307 | 0.028523 | 0.12312 | 0.030391 | mattergen | mattergen_base |
mtgn_3445108_Hg1Pt1F6 | Hg1 Pt1 F6 | Hg2 Pt2 F12 | C2/m | 12 | 0.003856 | 2025-12-13 20:03:33 | 1,064 | 2.013184 | 2.184792 | 2.202203 | 0.171607 | 0.017412 | 0.189019 | 0.189019 | -28.011399 | 0.010531 | 0.014647 | 0.014122 | -28.499767 | 0.03451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.871691322595381, 0.1283495219034604, -0.611436107170371], [-1.954445806931697, 4.456408500657068, -0.6156694948628385], [0.0572844587118215, 0.1191478811600463, 5.289442160364053]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.158654793238765, -0.07104471185855783, -0.6524495765420103], [-2.2569089579939776, 4.628929243833177, -0.6607779168930585], [0.026813675162329395, 0.06840389515889525, 5.4054654294997535]], "pbc": [true, true, true], ... | 0.0131 | 0.014647 | [
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mtgn_872138_Ba1Mo1F6 | Ba1 Mo1 F6 | Ba3 Mo3 F18 | R-3m | 166 | 0.00017 | 2025-12-13 20:44:28 | 1,064 | 1.63006 | 1.642964 | 1.623061 | 0.012904 | 0.019903 | 0.006999 | 0.019903 | -46.815548 | 0.022238 | 0.020755 | 0.02295 | -44.875904 | 0.005544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.979803258589596, -0.0129624977994255, -0.6665962521963379], [-0.7518383459638552, 4.924936383234935, -0.6380559043285374], [-0.0087972934020821, -0.0317833625040986, 5.0223535113095625]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.039248537907828, 0.0008479738384708388, -0.6630657888630751], [-0.7461341177579328, 4.985525284830477, -0.6285141334616213], [0.00430555445784946, -0.011091123576068125, 5.094798981500911]], "pbc": [true, true, true],... | 0.021981 | 0.02295 | [
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-0.0... | 0 | 0 | 0.205857 | 0.090712 | 0.221015 | 0.117061 | mattergen | mattergen_base |
mtgn_3596353_Hg2Pd2O4 | Hg2 Pd2 O4 | Hg2 Pd2 O4 | P2_1/c | 14 | 0.003808 | 2025-12-13 20:06:24 | 1,064 | 3.702344 | 3.675481 | 4.030115 | 0.026863 | 0.354635 | 0.327772 | 0.354635 | -33.65932 | 0.161087 | 0.219223 | 0.256767 | -33.481735 | 0.009273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364027960828574, -0.0215345618468116, 0.0093604803821501], [0.027569217405069, 4.950988824760952, -1.1054148988944474], [-0.0103960803487471, 0.0990106858793659, 5.570550007326326]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.360085844965238, -0.023976142359467937, 0.009017092685169871], [0.024936298677097644, 4.9637214374625955, -1.1168413813937135], [-0.011033066160744568, 0.10655329397383441, 5.661406316712711]], "pbc": [true, true, tru... | 0.212359 | 0.256767 | [
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0.04... | 6 | 6 | 0.396982 | 0.030268 | 0.401588 | 0.028825 | mattergen | mattergen_base |
mtgn_3692114_Zn1Cr1F6 | Zn1 Cr1 F6 | Zn1 Cr1 F6 | P4/m | 83 | 0.003578 | 2025-12-13 20:47:41 | 1,064 | 1.120556 | 2.050908 | 2.05064 | 0.930352 | 0.000268 | 0.930084 | 0.930352 | -39.213664 | 0.141582 | 0.036399 | 0.036403 | -38.506962 | 0.028614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7684796534791, -0.0052706007881634, 0.0076160370789432], [0.0072512025187927, 5.376052078888728, 0.011248780138513], [-0.0100575991724406, -0.0130895569907629, 5.372502059671493]], "pbc": [true, true, true], "a": 3.76... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8582786736818764, -0.00592379349680417, 0.006232160597632897], [0.006588700142294965, 5.454616336140619, 0.013388677635654137], [-0.012491518551231358, -0.011333593793463001, 5.464430823862259]], "pbc": [true, true, t... | 0.071461 | 0.141582 | [
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mtgn_3551486_Hg2I4N2 | Hg2 I4 N2 | Hg2 I4 N2 | P1 | 1 | 0.002891 | 2025-12-13 19:53:00 | 1,064 | 1.867013 | 2.256328 | 2.033532 | 0.389315 | 0.222796 | 0.166519 | 0.389315 | -24.708574 | 0.006052 | 0.010725 | 0.00718 | -25.028599 | 0.043002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524356312305926, -0.0250424531754828, -1.144955162271842], [-0.218872548088276, 7.4941644208693, -0.9784632930517235], [0.2424929893800178, -0.4063871968322665, 10.864790444229664]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.088069352564001, -0.09476696039047593, -1.2789487982768775], [-0.28956059471812745, 7.703622064041598, -0.7959879004540642], [0.09283936642696902, -0.09999995609754124, 11.39487123762092]], "pbc": [true, true, true], ... | 0.007986 | 0.010725 | [
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0.0595669... | 6 | 6 | 0.15298 | -0.056862 | 0.148035 | -0.03727 | mattergen | mattergen_base |
mtgn_1389368_Cs2Li2Br4 | Cs2 Li2 Br4 | Cs4 Li4 Br8 | C2/c | 15 | -0.000474 | 2025-12-13 20:44:26 | 1,064 | 1.74161 | 1.728353 | 1.731763 | 0.013257 | 0.00341 | 0.009846 | 0.013257 | -25.602641 | 0.002038 | 0.001967 | 0.001992 | -25.618309 | 0.009832 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.957479820174545, 0.0101526435637974, -1.1747679798278765], [-2.168245927487753, 6.393573466507688, -3.3821541962904047], [0.0127045039716979, -0.105320976830963, 7.551684800013122]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.027276383677015, -0.014795889573831064, -1.2027652984042636], [-2.198085080262056, 6.50156959581184, -3.3485024902919975], [-0.00544388395124456, -0.028234129744385467, 7.63733139937419]], "pbc": [true, true, true], "... | 0.001999 | 0.002038 | [
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mtgn_579191_Na2Ge2Te4 | Na2 Ge2 Te4 | Na4 Ge4 Te8 | I4/mcm | 140 | 0.002097 | 2025-12-13 20:22:38 | 1,064 | 3.204691 | 3.141571 | 3.189456 | 0.06312 | 0.047885 | 0.015235 | 0.06312 | -27.355079 | 1.307037 | 1.291615 | 1.298434 | -27.596691 | 0.003667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.504832654435606, 0.0445051452687541, -1.7670257013575015], [-3.796400679842276, 5.285849868867304, -1.755372197194933], [-0.0217521852157402, -0.0533142869554505, 6.7405737548619635]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5690941689402775, 0.0418884000104807, -1.778753302454865], [-3.83618045450893, 5.336165266029293, -1.7662985347737594], [-0.017362529204013925, -0.04390304125409069, 6.8023999758348985]], "pbc": [true, true, true], "a... | 1.299029 | 1.307037 | [
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0.05595... | 1 | 1 | 1.378271 | 1.485196 | 1.542529 | 1.598186 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3247148_Zn1Cu6Si1 | Zn1 Cu6 Si1 | Zn1 Cu6 Si1 | P-6m2 | 187 | -0.000002 | 2025-12-13 20:28:04 | 1,064 | 1.286169 | 1.443659 | 1.448233 | 0.15749 | 0.004574 | 0.162064 | 0.162064 | -29.112971 | 3.527298 | 12.14293 | 12.191582 | -31.842037 | 0.001455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.135353977937833, -0.0047424965498398, 0.0006570567250998], [0.0060310646578555, 4.4184608741205045, -2.535420586259531], [-0.0010377197757279, -0.0103687034463213, 5.094668373614421]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1974106988170465, -0.004161168058681639, 0.0008288811620416794], [0.006703665585316994, 4.471593763292405, -2.56451764108984], [-0.0008511110981580291, -0.009033774434633374, 5.155680387926735]], "pbc": [true, true, t... | 9.28727 | 12.191582 | [
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mtgn_3410282_Hg1Pd1F6 | Hg1 Pd1 F6 | Hg2 Pd2 F12 | C2/m | 12 | 0.004106 | 2025-12-13 20:21:47 | 1,064 | 2.472626 | 2.416755 | 2.228646 | 0.055871 | 0.18811 | 0.243981 | 0.243981 | -26.786727 | 0.027926 | 0.026565 | 0.02147 | -27.154148 | 0.036701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.166501361770194, 0.0760433906849728, -0.6012092247471874], [-0.848587830666475, 4.445678253209521, -1.8852703375879372], [0.0185537626255891, 0.1205349873495797, 4.898116692062848]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.276673607501887, 0.013687432763596753, -0.6535668573400722], [-0.9380044240987859, 4.6382182285628515, -2.1799897696393304], [0.006758686771082522, -0.07107871819209739, 5.205878238610141]], "pbc": [true, true, true],... | 0.02532 | 0.027926 | [
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mtgn_2940990_Na2Nb1Ag1O4 | Na2 Nb1 Ag1 O4 | Na4 Nb2 Ag2 O8 | I-42m | 121 | 0.005477 | 2025-12-13 19:50:02 | 1,064 | 2.000605 | 1.993545 | 1.951234 | 0.007061 | 0.042311 | 0.049371 | 0.049371 | -50.615774 | 0.004724 | 0.004615 | 0.003946 | -49.893902 | 0.003539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598615811884123, -0.0014902586819035, -2.1068705103941423], [-0.9631247580363179, 4.496318139219065, -2.108970423012813], [0.0157346872404269, 0.0210522159631877, 6.11006154673263]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.672400047808137, -0.0016722732129742864, -2.140975397709465], [-0.9785141448520629, 4.567912006584204, -2.1426321443189993], [0.016739140970531235, 0.022967503311417472, 6.21060980521519]], "pbc": [true, true, true], ... | 0.004428 | 0.004724 | [
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-0.03531... | 0 | 0 | 0.123504 | 0.010132 | 0.125903 | 0.001543 | mattergen | mattergen_base |
mtgn_3060751_Zn1Ga1Cu4Pt2 | Zn1 Ga1 Cu4 Pt2 | Zn1 Ga1 Cu4 Pt2 | Pmmm | 47 | -0.000019 | 2025-12-13 20:14:36 | 1,064 | 1.477984 | 4.556683 | 2.828034 | 3.078698 | 1.728648 | 1.35005 | 3.078698 | -33.503333 | 5.341735 | 6.202681 | 7.378128 | -35.175713 | 0.001208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6959086142550612, 0.0007292188748845, 1.62150807423e-05], [-0.0010840479018264, 3.777754310496762, 0.0004907578485046], [-0.000279129619607, -0.0010453564893806, 7.362541294799647]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7386248800813826, 0.0008001137645489116, 0.00011743023528869504], [-0.001040414778564354, 3.856156891539798, 0.0005741050021585952], [-8.189117968128587e-05, -0.0009192242532982701, 7.470692214225707]], "pbc": [true, ... | 6.307515 | 7.378128 | [
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mtgn_1278847_Li2Mg1Sn1O4 | Li2 Mg1 Sn1 O4 | Li4 Mg2 Sn2 O8 | I-4m2 | 119 | 0.001357 | 2025-12-13 20:51:43 | 1,064 | 1.97178 | 1.975833 | 2.014105 | 0.004053 | 0.038272 | 0.042325 | 0.042325 | -45.694167 | 0.003829 | 0.003872 | 0.004195 | -45.823936 | 0.004459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8691151840967004, 0.0033396613105815, -1.6464305881166363], [-0.7040007489944414, 3.803590190975877, -1.6467114745644598], [-0.011334341617101, -0.012612910414195, 5.342096589609932]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.897117787151462, 0.0032958060830133857, -1.6584674401841877], [-0.7091959208870726, 3.831379233070797, -1.658827685689495], [-0.002672021043226694, -0.0022889854971593726, 5.401724101200678]], "pbc": [true, true, true... | 0.003965 | 0.004195 | [
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-0.01... | 0 | 0 | 0.082102 | 0.056766 | 0.092156 | 0.076979 | mattergen | mattergen_base |
mtgn_3312947_Ce4Ru2Rh2 | Ce4 Ru2 Rh2 | Ce4 Ru2 Rh2 | P-1 | 2 | -0.000116 | 2025-12-13 21:41:58 | 1,064 | 6.506291 | 4.973229 | 6.567031 | 1.533063 | 1.593802 | 0.06074 | 1.593802 | -61.015827 | 3.46022 | 3.574227 | 3.330105 | -61.345764 | 0.015102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.408177510117051, -0.0094970156118861, -0.1164463964352016], [-1.395305926746301, 5.591840413018677, -1.3470300991295405], [0.1050131510353938, -0.0050361074274447, 5.399616032727674]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5513817453379595, -0.0066843893344846125, -0.3343119238660182], [-1.3746682605911462, 5.641037471917472, -1.326192998238419], [-0.1065036814901035, -0.002711240943057207, 5.5434975922168634]], "pbc": [true, true, true... | 3.454851 | 3.574227 | [
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0.034659728... | 6 | 6 | 0.657067 | 1.595958 | 0.57966 | 1.253937 | mattergen | mattergen_base |
mtgn_3326983_Nb1Tl1F6 | Nb1 Tl1 F6 | Nb3 Tl3 F18 | R-3m | 166 | 0.000706 | 2025-12-13 21:51:39 | 1,064 | 1.690149 | 1.692455 | 1.689202 | 0.002306 | 0.003253 | 0.000947 | 0.003253 | -46.598026 | 0.0021 | 0.002127 | 0.002102 | -46.227783 | 0.005972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.217280382354145, 0.072841733818896, -0.6025328396510792], [-0.7052576780817719, 5.167908372323938, -0.612943209617206], [0.0555120033615423, 0.0728845636828817, 5.255453933667011]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2769474421901945, 0.04247222741676225, -0.6360122261848928], [-0.7443000205919038, 5.222095933586698, -0.6482253894621287], [0.03017121226277763, 0.04183640330979193, 5.322506295042956]], "pbc": [true, true, true], "a... | 0.00211 | 0.002127 | [
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mtgn_3184386_Li2Mg1Sc1Pd4 | Li2 Mg1 Sc1 Pd4 | Li6 Mg3 Sc3 Pd12 | R-3m | 166 | 0.000007 | 2025-12-13 21:19:02 | 1,064 | 2.293736 | 2.260748 | 1.804495 | 0.032987 | 0.456253 | 0.489241 | 0.489241 | -37.695367 | 4.072091 | 3.926421 | 3.996048 | -37.899586 | 0.001294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1800843442788365, 0.0058720802253298, 1.2547042014556329], [1.903767799651204, 3.7213299305584164, 1.2542321152189801], [0.0034989709874779, 0.0035699044811564, 7.516704400671416]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252548872594441, 0.00040418268626820627, 1.2805347714860373], [1.9318497174451685, 3.7883759016019445, 1.2799155453784092], [-0.004735462213053684, -0.0017212323558181714, 7.699147790169496]], "pbc": [true, true, true... | 3.998187 | 4.072091 | [
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mtgn_2942244_Cs2Ba1Ir1O4 | Cs2 Ba1 Ir1 O4 | Cs4 Ba2 Ir2 O8 | Immm | 71 | 0.001473 | 2025-12-13 21:14:54 | null | null | null | null | null | null | null | null | null | null | null | null | -44.095318 | 0.002439 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.78525808207735, -0.0024517762036064, -0.9919563074546242], [-0.6040218840850932, 5.559589320079592, -2.3197340221354334], [0.0546512921782966, 0.0174726406406888, 7.931957288819949]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.913396530198631, -0.0032631367017363065, -1.0258760501034454], [-0.613136392433483, 5.636120433887017, -2.351427212301871], [0.008524435219795883, 0.0042150539407742795, 8.020210280813641]], "pbc": [true, true, true],... | null | null | [
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mtgn_3147414_Hf6N2 | Hf6 N2 | Hf6 N2 | P6_322 | 182 | 0.000011 | 2025-12-13 21:40:34 | 1,064 | 4.94494 | 4.276232 | 4.277897 | 0.668708 | 0.001665 | 0.667043 | 0.668708 | -84.222821 | 3.422782 | 3.484575 | 3.485556 | -83.752457 | 0.008474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.151425383783357, -0.0031087558433568, 0.0024705029564027], [0.0041094396286984, 4.780374921270772, -2.759901902747264], [-0.0026959640305724, 0.0011618256143233, 5.5203025467263895]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.182154462924958, -0.0027539122563721495, 0.002612547920737791], [0.004434673727114716, 4.837188519967357, -2.7929773971219833], [-0.0025910106452870897, 0.0014207067296387137, 5.586884461502709]], "pbc": [true, true, ... | 3.464304 | 3.485556 | [
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mtgn_3299699_Cs4Ag2Sb2 | Cs4 Ag2 Sb2 | Cs8 Ag4 Sb4 | Cm | 8 | 0.003206 | 2025-12-13 20:57:40 | 1,064 | 3.313817 | 3.035566 | 3.365528 | 0.278251 | 0.329962 | 0.051712 | 0.329962 | -19.980306 | 0.095298 | 0.140929 | 0.120754 | -20.360418 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.545468992727949, -0.001749944453904, -0.0050001282657342], [-3.2711203792577566, 6.001978926878935, -1.606281032702896], [0.0124506112833855, 0.075467044201077, 8.875122712672818]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.507458360904064, -0.002374450369090224, -0.0060000306357982655], [-3.2528367977809727, 6.0441638610313255, -2.085361068344686], [0.011080954756896426, -0.5717888518760724, 9.110713276310804]], "pbc": [true, true, true... | 0.118994 | 0.140929 | [
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mtgn_3411989_Sr2Cd4In2 | Sr2 Cd4 In2 | Sr4 Cd8 In4 | Cmcm | 63 | -0.000316 | 2025-12-13 21:53:12 | 1,064 | 5.954979 | 5.641235 | 5.703582 | 0.313745 | 0.062348 | 0.251397 | 0.313745 | -14.122097 | 1.84051 | 3.465217 | 3.219573 | -15.168081 | 0.009348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.876320701327479, -0.0192830562475788, 0.0004288509296142], [-2.443441732247068, 5.814408178139555, 0.0026145099803412], [-0.0007316519004608, -0.0038880664057394, 7.639453384572853]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0805123326172925, -0.006785705101602127, 0.0004552994610218024], [-2.5307634529699286, 5.740522066716969, 0.0028698980584737823], [-0.0007372524973872013, -0.0035393190419936676, 7.7322350065252134]], "pbc": [true, tr... | 2.841767 | 3.465217 | [
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mtgn_3281255_Rb1Hg2Ge1S4 | Rb1 Hg2 Ge1 S4 | Rb2 Hg4 Ge2 S8 | I222 | 23 | 0.005605 | 2025-12-13 21:29:24 | 1,064 | 2.765526 | 2.830957 | 2.674401 | 0.065431 | 0.156556 | 0.091125 | 0.156556 | -25.474387 | 1.234557 | 0.152369 | 0.506282 | -26.222862 | 0.066064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8239834307385845, -0.0124347860990537, 3.5710495858563425], [2.5061289881383386, 5.565949008833978, 2.4604820013698356], [-0.0284568900068851, -0.0775492568647711, 6.58102395934664]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.637754659562767, -0.011436738600627338, 3.457542652331591], [2.521959246148725, 5.95480318169143, 2.2285859472453478], [-0.3061174991564609, -0.3402558941676478, 6.825656939066648]], "pbc": [true, true, true], "a": 6.... | 0.631069 | 1.234557 | [
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0.00... | 6 | 6 | 0.227038 | 0.056507 | 0.194586 | 0.081593 | mattergen | mattergen_base |
mtgn_652897_Li2Ni1Pt1O4 | Li2 Ni1 Pt1 O4 | Li2 Ni1 Pt1 O4 | P-1 | 2 | 0.019017 | 2025-12-13 21:03:08 | 1,064 | 2.692242 | 2.217146 | 3.382079 | 0.475096 | 1.164932 | 0.689836 | 1.164932 | -43.586934 | 1.100031 | 0.506101 | 0.760169 | -42.152046 | 0.042246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0701522086286803, 0.0754147201600047, 0.1174794892151088], [0.0531212473389451, 4.654615538886905, -1.7035544926152029], [0.1924673023089704, -0.0096173087087842, 5.305500225034338]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.066362724576821, -0.000148894139889257, 0.0013098100761870892], [0.0009072954561687945, 4.847136456270611, -1.6878851665934735], [-0.001928541808202384, 0.006127338718412276, 5.263526491949939]], "pbc": [true, true, t... | 0.788767 | 1.100031 | [
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-0.0018... | 6 | 6 | 0.389646 | 0.156373 | 0.363369 | 0.152959 | mattergen | mattergen_base |
mtgn_3509923_Cs1Cd1In4Sb2 | Cs1 Cd1 In4 Sb2 | Cs1 Cd1 In4 Sb2 | P4/mmm | 123 | 0.003379 | 2025-12-13 20:56:36 | 1,064 | 3.718054 | 3.728893 | 4.667175 | 0.010839 | 0.938282 | 0.949121 | 0.949121 | -20.920565 | 1.786176 | 1.777511 | 0.583715 | -22.212383 | 0.012801 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.839900916599386, 0.0037922824343851, -0.0075941768978189], [-0.002365508311051, 4.841431658930222, -0.0072328323119673], [-0.0014884531932599, 0.0027403234726111, 11.406198228756688]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.935038383326043, 0.0031201546379473343, -0.004975949646355024], [-0.003161472127603795, 4.937625419521544, -0.006096137744344511], [0.004649320367792545, 0.0054044171499129665, 11.308959071509607]], "pbc": [true, true... | 1.382468 | 1.786176 | [
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-0.0865... | 1 | 1 | 0.667544 | 1.140674 | 0.628972 | 1.133159 | mattergen | mattergen_base |
mtgn_3172732_Sc1Pd3Au4 | Sc1 Pd3 Au4 | Sc2 Pd6 Au8 | Imm2 | 44 | 0.000216 | 2025-12-13 20:59:27 | 1,064 | 4.344478 | 4.182851 | 4.516804 | 0.161627 | 0.333953 | 0.172326 | 0.333953 | -38.241527 | 3.406566 | 3.770311 | 1.991286 | -38.520008 | 0.00224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9301031343620916, -0.0008904959283686, -0.9646308453168713], [-0.2378301223508787, 3.924640380697836, -0.9705953533446816], [-0.0241793013357557, -0.0148950448972279, 8.428249742815053]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018694753587754, -8.605963235789705e-05, -0.9841018722562355], [-0.2445260175456922, 4.047863124815993, -0.9990078321591271], [-0.047808840901191335, -0.05899144697191326, 8.504404011337506]], "pbc": [true, true, true... | 3.056054 | 3.770311 | [
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0.06339495... | 6 | 6 | 0.788171 | 1.727131 | 0.830883 | 1.886101 | mattergen | mattergen_base |
mtgn_3161450_Rb2Fe1Pb1O4 | Rb2 Fe1 Pb1 O4 | Rb4 Fe2 Pb2 O8 | I-4 | 82 | null | 2025-12-13 21:28:23 | 1,064 | 2.11583 | 2.043137 | 1.982211 | 0.072693 | 0.060925 | 0.133619 | 0.133619 | -43.149282 | 1.062514 | 1.092707 | 1.123594 | -41.504936 | 0.057318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2691278813240645, 0.3335762639257058, -2.692285861670502], [-3.382940574160602, 4.837544308602556, -0.5324353418468132], [0.2368387516552489, -0.3376235799899008, 5.915505262906007]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.355267378521597, -0.12289611665156946, -3.107234342168216], [-3.5488055765723, 5.07858151406444, 0.01930834706557088], [-0.08221159276693543, 0.11960775211992715, 6.194557202617918]], "pbc": [true, true, true], "a": 6... | 1.092938 | 1.123594 | [
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-... | 6 | 6 | 0.337415 | 0.174764 | 0.341608 | 0.137197 | mattergen | mattergen_base |
mtgn_3160537_Rb2Hg6 | Rb2 Hg6 | Rb4 Hg12 | Cmcm | 63 | -0.000036 | 2025-12-13 21:50:08 | 1,064 | 2.716596 | 1.99958 | 2.369439 | 0.717016 | 0.369859 | 0.347157 | 0.717016 | -4.725558 | 1.623852 | 2.340966 | 2.024066 | -5.583407 | 0.026776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.807267323778908, -0.0412148941374647, 0.0041627033741617], [2.8407879762781922, 6.0322626638756, -0.0014233774272765], [0.0184663521731889, -0.0099917393819479, 7.640788789194912]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.42357434203424, 0.0061837000883845595, -0.003858421792242646], [2.70482399417865, 6.2183321903425, -0.002263938689815512], [0.008009407561173238, -0.0066949969669841455, 8.34375010974153]], "pbc": [true, true, true], ... | 1.996295 | 2.340966 | [
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-0.02... | 6 | 6 | 1.704011 | 1.29829 | 1.755204 | 1.322191 | mattergen | mattergen_base |
mtgn_1315390_Na1Mg2Al1Te4 | Na1 Mg2 Al1 Te4 | Na2 Mg4 Al2 Te8 | I-4 | 82 | 0.002858 | 2025-12-13 21:00:58 | 1,064 | 2.557975 | 2.558112 | 2.562291 | 0.000137 | 0.004179 | 0.004316 | 0.004316 | -26.563054 | 0.015364 | 0.015343 | 0.01526 | -26.702085 | 0.009194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.853958042562523, -0.0093463644524398, -2.5578458579693075], [-1.1078618382740426, 5.748087698786424, -2.5577165597069667], [-0.014569373384469, -0.0214842800498051, 7.9377988081896085]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.94517125143418, -0.00968546316535759, -2.6000333126410813], [-1.1248494027925169, 5.838714305813576, -2.5988423261914693], [-0.011620478035167168, -0.01652506359496748, 8.075964314488765]], "pbc": [true, true, true], ... | 0.015322 | 0.015364 | [
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0.0518635... | 1 | 1 | 0.005268 | -0.007397 | 0.024001 | -0.005779 | mattergen | mattergen_base |
mtgn_867987_K2Ni1Pb1O4 | K2 Ni1 Pb1 O4 | K2 Ni1 Pb1 O4 | P2/m | 10 | 0.021655 | 2025-12-13 21:49:23 | 1,064 | 2.965696 | 2.897452 | 2.242574 | 0.068244 | 0.654878 | 0.723122 | 0.723122 | -38.891448 | 1.58204 | 0.637439 | 0.114623 | -37.754459 | 0.033524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4282496227773684, -0.0028320338003774, 0.0024296303276766], [0.0072640343911443, 5.34119286443514, -1.6024351811015536], [-0.0024260039306319, -0.0266994288966597, 6.294981450247849]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3707646488551526, -0.003137194622939014, 0.0018998178224034416], [0.006977590357831599, 5.416761129103726, -1.6191732624394517], [-0.0034018840240760276, -0.012768130125734587, 6.407551946909141]], "pbc": [true, true,... | 0.778034 | 1.58204 | [
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mtgn_3579758_K2Ti1Fe1O4 | K2 Ti1 Fe1 O4 | K4 Ti2 Fe2 O8 | I-4 | 82 | 0.009936 | 2025-12-13 21:38:53 | 1,064 | 1.992133 | 2.010689 | 1.963461 | 0.018555 | 0.047228 | 0.028673 | 0.047228 | -52.278941 | 0.972726 | 0.959671 | 1.003483 | -52.842873 | 0.2984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.132951260113555, -0.0008016600987971, -2.9844267407633187], [-1.7347756916752892, 4.832600993286436, -2.9827291039810624], [-0.2886906209111403, -0.4134976809963051, 5.409785475975596]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.070429028416762, 0.0005255754245635723, -2.948278018251715], [-1.7122668512432915, 4.773680789081902, -2.9463100372732645], [-0.0506445477423847, -0.07502161416457406, 5.748125485298767]], "pbc": [true, true, true], "... | 0.978627 | 1.003483 | [
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mtgn_3420107_Li2Mg1Si1S4 | Li2 Mg1 Si1 S4 | Li4 Mg2 Si2 S8 | I-4 | 82 | 0.001038 | 2025-12-13 21:18:42 | 1,064 | 2.204274 | 2.205022 | 2.210141 | 0.000748 | 0.005119 | 0.005867 | 0.005867 | -36.566275 | 0.004695 | 0.004717 | 0.004841 | -36.7131 | 0.007119 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.989766597561676, -0.0028426426147641, -2.392465882604371], [-1.146581119487451, 4.854887532393871, -2.3963673095245475], [0.0438464745249392, 0.0601891943552955, 6.489728632594328]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0107772543530755, -0.002716736394283458, -2.402991886498668], [-1.1511914689653042, 4.874796015427821, -2.4067357260603184], [0.09678496755670325, 0.127390143192316, 6.628204656075763]], "pbc": [true, true, true], "a"... | 0.004751 | 0.004841 | [
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0.009... | 6 | 6 | 0.056889 | -0.002419 | 0.05695 | 0.007825 | mattergen | mattergen_base |
mtgn_3683305_Sr2Ca2P2Cl2 | Sr2 Ca2 P2 Cl2 | Sr4 Ca4 P4 Cl4 | Imma | 74 | 0.002114 | 2025-12-13 21:37:30 | 1,064 | 2.603801 | 2.717435 | 2.749789 | 0.113634 | 0.032354 | 0.145988 | 0.145988 | -34.933433 | 0.038463 | 0.060443 | 0.097153 | -35.117054 | 0.007319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.510658458716331, -0.0002487507406365, -2.3911420509413945], [-0.9774884107991305, 5.285345480780786, -2.2522768744969572], [-0.0105100885306791, -0.0101200482450952, 7.521069963267638]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.520317604792329, 0.00020769669005198574, -2.395064253406808], [-0.9824185787610655, 5.312701871043172, -2.2643954188945394], [0.01629146166853217, 0.00914519225221069, 7.5952189011487246]], "pbc": [true, true, true], ... | 0.065353 | 0.097153 | [
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0.0... | 6 | 6 | 0.113696 | 0.105583 | 0.100458 | 0.122737 | mattergen | mattergen_base |
mtgn_3180289_Sc2Pd4Pt2 | Sc2 Pd4 Pt2 | Sc4 Pd8 Pt4 | Cmcm | 63 | -0.000314 | 2025-12-13 21:04:43 | 1,064 | 4.608495 | 5.617218 | 5.346854 | 1.008724 | 0.270365 | 0.738359 | 1.008724 | -52.38681 | 3.47045 | 2.022781 | 2.361407 | -52.850792 | 0.004714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.511119136033488, -0.0029924810983892, 0.0024814526087075], [0.0043857753554793, 4.867482384065515, -2.8027306874583067], [-0.0032687147039427, -0.0025450781524434, 5.622382249945572]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585659040323023, -0.0028668829383561843, 0.0026007731050046445], [0.004588108038529475, 4.937115777818687, -2.842986965102543], [-0.0032157879361002146, -0.009057029797272397, 5.69189145042354]], "pbc": [true, true, t... | 2.618213 | 3.47045 | [
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0.059705950... | 6 | 6 | 1.468064 | 3.107445 | 1.401165 | 3.012918 | mattergen | mattergen_base |
mtgn_3240864_Tl1Cu3S4 | Tl1 Cu3 S4 | Tl2 Cu6 S8 | I-42m | 121 | -0.000533 | 2025-12-13 21:53:59 | 1,064 | 2.426878 | 2.350925 | 1.989701 | 0.075953 | 0.361224 | 0.437177 | 0.437177 | -31.434789 | 2.148892 | 2.136457 | 1.945896 | -32.92424 | 0.012506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9793898366813325, 0.0037574457461657, -2.212622203965289], [-0.989048223481638, 4.879928728656488, -2.209086908339646], [-0.0547259681568189, -0.0684313312448614, 6.551631063503617]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973061795962833, 0.0033468420311298583, -2.216438243731618], [-0.9891313616826972, 4.87547759762042, -2.21502068697119], [-0.021024699874276288, -0.030088462844589204, 6.638828793964199]], "pbc": [true, true, true], "... | 2.077082 | 2.148892 | [
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0.007821... | 6 | 6 | 0.062925 | 0.146017 | 0.069575 | 0.15351 | mattergen | mattergen_base |
mtgn_3305347_Na1Li1Mn2O4 | Na1 Li1 Mn2 O4 | Na1 Li1 Mn2 O4 | P2/m | 10 | null | 2025-12-13 21:09:54 | 1,064 | 1.471305 | 1.449783 | 2.364542 | 0.021522 | 0.914759 | 0.893236 | 0.914759 | -53.153033 | 1.493198 | 1.94298 | 0.229474 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7688404419971535, 0.1059109207734741, -0.0246785654658911], [-0.1882894994588265, 4.587733119865059, -1.4529415133668602], [0.0492433165392388, 0.0204624579776859, 5.421223979467307]], "pbc": [true, true, true], "a": ... | null | 1.221884 | 1.94298 | null | [
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-0.004344... | null | 6 | null | null | 1.29127 | 0.389164 | mattergen | mattergen_base |
mtgn_2927484_Ce3Au5 | Ce3 Au5 | Ce6 Au10 | Cmmm | 65 | 0.002163 | 2025-12-13 21:35:06 | 1,064 | 3.860852 | 3.523666 | 3.359228 | 0.337187 | 0.164438 | 0.501625 | 0.501625 | -38.945247 | 4.397099 | 5.181507 | 5.057026 | -39.560219 | 0.010114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.741192110961679, 0.0014570205767467, -0.00137791221533], [-0.0040429591520275, 6.484479453257165, -3.589664240156987], [0.0031155155951409, -0.01727076422008, 7.621615980887618]], "pbc": [true, true, true], "a": 3.741... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9347284390862765, 0.0017145398791556905, -0.001325942720742073], [-0.003938250688186269, 6.620261640869324, -3.664611316655078], [0.0033885543123314964, -0.14796666070055023, 7.545366113347003]], "pbc": [true, true, t... | 4.878544 | 5.181507 | [
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0.06954576013... | 6 | 6 | 0.180484 | 2.008226 | 0.18238 | 2.015314 | mattergen | mattergen_base |
mtgn_1323267_Na1Li1Ti2S4 | Na1 Li1 Ti2 S4 | Na1 Li1 Ti2 S4 | P2/m | 10 | 0.002666 | 2025-12-13 20:58:24 | 1,064 | 3.287097 | 3.510882 | 3.09718 | 0.223785 | 0.413702 | 0.189917 | 0.413702 | -46.053765 | 1.670182 | 1.156718 | 0.606568 | -46.437866 | 0.009793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.469695700771123, -0.0001711467026734, -0.0001369055727519], [-0.0001761850317333, 5.083225836254311, -3.1860344253397863], [-0.0001295739012056, -0.0049297343544839, 7.484762295682188]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5284503384362016, -9.22404010776507e-05, -0.0001502512432371134], [-4.932309303033086e-05, 5.171345411282104, -3.2511807172756217], [-0.00015615357877156628, -0.005668577913716521, 7.6368188081097035]], "pbc": [true, ... | 1.144489 | 1.670182 | [
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0.0... | 6 | 6 | 0.289982 | 0.227287 | 0.322606 | 0.280329 | mattergen | mattergen_base |
mtgn_3393850_Li4Mg2Sn2 | Li4 Mg2 Sn2 | Li4 Mg2 Sn2 | P4/nmm | 129 | -0.001408 | 2025-12-13 20:52:31 | 1,064 | 6.338436 | 6.340891 | 5.047611 | 0.002455 | 1.29328 | 1.290825 | 1.29328 | -21.006702 | 0.528932 | 0.529618 | 0.246324 | -21.578629 | 0.00481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.713126052495878, -0.0021601333102273, 0.0041843568554842], [0.0022665964808632, 4.713391021336003, 0.001361837142729], [-0.0058435639968457, -0.0019725952094765, 6.757332075255921]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.731671734070315, -0.002105875148933945, 0.0041174078870051], [0.002338101458535832, 4.731552588008655, 0.0013430882725167649], [-0.00609359714554474, -0.0020488209877638952, 6.9031535729171924]], "pbc": [true, true, t... | 0.434958 | 0.529618 | [
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0... | 6 | 6 | 0.31903 | 0.553193 | 0.303162 | 0.523705 | mattergen | mattergen_base |
mtgn_1057643_Cs2Sb2S4 | Cs2 Sb2 S4 | Cs4 Sb4 S8 | Cmm2 | 35 | 0.002529 | 2025-12-13 21:45:26 | 1,064 | 2.274903 | 2.221052 | 2.214399 | 0.053851 | 0.006653 | 0.060504 | 0.060504 | -32.145428 | 0.013539 | 0.013034 | 0.012735 | -32.26004 | 0.010134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.905480944952169, 0.0050645048590211, -0.0070789209426571], [-0.0048246804214268, 6.801069390290337, -0.4852495860275726], [0.0003430029145385, 0.0268898695356555, 6.819050249447145]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.99666189270989, 0.004356314248107937, -0.006587227948905994], [-0.005590803800407406, 6.896106745177989, -0.3979825743302434], [0.0008582655577483575, 0.12084105747297792, 6.904696543132274]], "pbc": [true, true, true... | 0.013103 | 0.013539 | [
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-0.05... | 6 | 6 | 0.202859 | 0.00701 | 0.202846 | 0.003479 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2950662_Ag1Pd3O4 | Ag1 Pd3 O4 | Ag1 Pd3 O4 | Pmmm | 47 | -0.000987 | 2025-12-13 21:05:37 | 1,064 | 3.322433 | 4.480216 | 3.481838 | 1.157783 | 0.998378 | 0.159405 | 1.157783 | -41.464263 | 0.388405 | 1.248132 | 0.771618 | -41.30201 | 0.012011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.995183404862131, -0.0019640620193609, 0.0011868254821716], [0.0021259199474437, 5.475510391533047, -0.0101014498718634], [-0.003802824593341, 0.0080542611012983, 6.528222938241486]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.049408993402193, -0.0018114836670349136, 0.0016260546935228924], [0.0024141426551830803, 5.4208692595482715, -0.008622676162509273], [-0.003020617070759421, 0.010128479142319019, 6.774058113520623]], "pbc": [true, tru... | 0.802718 | 1.248132 | [
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0.067... | 6 | 6 | 0.79418 | 0.139152 | 0.806574 | 0.135416 | mattergen | mattergen_base |
mtgn_3500628_Sc1Rh6W1 | Sc1 Rh6 W1 | Sc1 Rh6 W1 | P4/mmm | 123 | -0.00052 | 2025-12-13 21:14:48 | 1,064 | 6.555393 | 6.556643 | 5.521567 | 0.00125 | 1.035076 | 1.033825 | 1.035076 | -66.472078 | 3.383367 | 3.381563 | 3.057483 | -67.057114 | 0.002104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.835414240368659, 0.0011227929236499, 0.000181117949285], [-0.0013133908417013, 3.8346685469498425, -2.0851647152e-06], [-0.0002343320289435, 0.0003319180570803, 7.697338892232474]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8937334563558985, 0.0012304377493726917, 0.00012696161612595243], [-0.001243133310117975, 3.8937372685794713, -0.00011401803147819836], [-0.00035326173049425976, 0.000113794002717335, 7.856805718090439]], "pbc": [true... | 3.274138 | 3.383367 | [
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0.123614233... | 6 | 6 | 0.931735 | 1.069332 | 0.907601 | 1.043852 | mattergen | mattergen_base |
mtgn_3046145_Tl2Hg1Ge1S4 | Tl2 Hg1 Ge1 S4 | Tl4 Hg2 Ge2 S8 | C2 | 5 | 0.003528 | 2025-12-13 20:51:19 | 1,064 | 2.980214 | 2.934005 | 3.051202 | 0.04621 | 0.117197 | 0.070988 | 0.117197 | -28.273943 | 0.027867 | 0.02972 | 0.028874 | -28.670212 | 0.024693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.775953251182609, 0.0836478275868349, -2.9703328746549835], [-2.6143976847558124, 5.602825815494188, -1.968228877486949], [-0.0446740908476844, -0.0332037966442461, 6.707796397041683]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.702615353007851, 0.061625684658527344, -2.959272602596409], [-2.579839855148671, 5.555818525802713, -1.918050341501915], [0.011470352404983918, 0.08481025390139417, 6.795658776201923]], "pbc": [true, true, true], "a":... | 0.02882 | 0.02972 | [
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0.0... | 6 | 6 | 0.130955 | 0.045517 | 0.128948 | 0.049431 | mattergen | mattergen_base |
mtgn_3437994_Cs2Ba1Hf1S4 | null | null | null | null | null | 2025-12-13 21:15:51 | 1,064 | 2.642386 | 2.54863 | 2.5222 | 0.093756 | 0.026429 | 0.120186 | 0.120186 | -42.222276 | 0.04004 | 0.017676 | 0.017148 | null | null | {} | null | 0.024954 | 0.04004 | null | null | null | null | null | null | null | null | mattergen | mattergen_base |
mtgn_3251541_Cs2Ca1Sn1O4 | Cs2 Ca1 Sn1 O4 | Cs4 Ca2 Sn2 O8 | I-4 | 82 | null | 2025-12-13 22:12:30 | 1,064 | 1.868024 | 1.862421 | 1.85734 | 0.005603 | 0.005081 | 0.010684 | 0.010684 | -42.454263 | 0.003533 | 0.003517 | 0.0035 | -42.619881 | 0.006396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.568692592561081, 0.0063200304405858, -3.2245919816961703], [-1.8787562436335408, 5.238676861137186, -3.2307006677657726], [-0.0587230672340093, -0.0768324881670255, 6.318876266485761]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.532494429432567, 0.007134207843596839, -3.204015164084587], [-1.8657945046413327, 5.204570972225271, -3.210181084807446], [0.017976673947495192, 0.03229909510707578, 6.410547930017388]], "pbc": [true, true, true], "a"... | 0.003517 | 0.003533 | [
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-... | 0 | 0 | 0.121176 | 0.06087 | 0.105388 | 0.053918 | mattergen | mattergen_base |
mtgn_725959_Cs2Be1Si1O4 | Cs2 Be1 Si1 O4 | Cs4 Be2 Si2 O8 | C2 | 5 | 0.002421 | 2025-12-13 22:27:35 | 1,064 | 1.711842 | 1.712893 | 1.708918 | 0.001051 | 0.003975 | 0.002923 | 0.003975 | -49.738499 | 0.001168 | 0.001314 | 0.001287 | -49.713516 | 0.004711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442009838239775, -0.0109583191194267, 0.7550061997819953], [1.5738715376813297, 5.300604153107484, 3.2789421538177876], [-0.0181053608751801, -0.0017518697549534, 6.311539632634017]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.461254505900815, -0.037485869778927546, 0.7426575717786372], [1.536067930844487, 5.358349681834256, 3.3031754902652897], [-0.04176980287031758, 0.011845851260844675, 6.34773124618967]], "pbc": [true, true, true], "a":... | 0.001256 | 0.001314 | [
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-0.... | 0 | 0 | 0.017216 | -0.018492 | 0.012937 | -0.028621 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_2874517_Rb1Sr2Au1O4 | Rb1 Sr2 Au1 O4 | Rb2 Sr4 Au2 O8 | Immm | 71 | null | 2025-12-13 22:15:35 | 1,064 | 1.999629 | 2.299038 | 2.348254 | 0.299409 | 0.049216 | 0.348625 | 0.348625 | -41.67717 | 0.004001 | 0.008765 | 0.009795 | -41.761108 | 0.009664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.669753242412799, -0.0087246280842362, -1.0678491330000899], [-0.8150173963719988, 5.551672241536242, -2.8475137252341676], [0.0015004176937884, -0.0550514042870111, 6.844002255917251]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7429410195509476, -0.008805266694543954, -1.088944190518848], [-0.8163567148777107, 5.560698475049555, -2.8521555332659707], [-0.016055517028435835, -0.025216445583058265, 6.9185317858050945]], "pbc": [true, true, tru... | 0.00752 | 0.009795 | [
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-0.0... | 6 | 6 | 0.23614 | 0.117329 | 0.235721 | 0.095868 | mattergen | mattergen_base |
mtgn_2882301_Hg4F4 | Hg4 F4 | Hg4 F4 | P2_1/c | 14 | 0.002674 | 2025-12-13 22:13:37 | 1,064 | 2.089321 | 2.10841 | 2.671276 | 0.019089 | 0.562867 | 0.581956 | 0.581956 | -17.218801 | 0.007826 | 0.009581 | 0.02044 | -18.105236 | 0.037168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8225564602837085, 0.0070510793930874, 0.6006541154279127], [-4.23126404265e-05, 7.500571519841057, -0.0547447505478201], [0.751679982197921, 0.0413422745227952, 5.895200303940131]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.072597421807798, 0.006108158981993734, 0.6859242482664538], [-0.0036054207965735136, 7.730295539743087, -0.053901701496346585], [0.922938312266119, 0.04347297534066082, 5.953846499887944]], "pbc": [true, true, true], ... | 0.012615 | 0.02044 | [
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mtgn_3319738_Li2Mg5Al1 | Li2 Mg5 Al1 | Li4 Mg10 Al2 | Amm2 | 38 | 0.001007 | 2025-12-13 22:26:36 | 1,064 | 7.921357 | 5.537164 | 5.218944 | 2.384193 | 0.31822 | 2.702413 | 2.702413 | -15.448441 | 5.87126 | 3.605411 | 4.464121 | -15.72505 | 0.006298 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802629932764511, 0.0063102329216654, -0.0021738484381788], [-0.0082605167139799, 5.357104714650634, -3.107148410270038], [0.0023575311544806, 0.0120741641081643, 6.193593172131853]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.014310966122658, 0.0068005806385643165, -0.00210927657475022], [-0.00808625050703592, 5.347417558674485, -3.0680183518838695], [0.0025016633658944414, 0.04159464326312243, 6.166514330363594]], "pbc": [true, true, true... | 4.646931 | 5.87126 | [
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mtgn_797748_Sc1In1Ag2O4 | Sc1 In1 Ag2 O4 | Sc2 In2 Ag4 O8 | C2/m | 12 | 0.002907 | 2025-12-13 22:17:22 | 1,064 | 2.507478 | 2.517893 | 2.395596 | 0.010415 | 0.122297 | 0.111882 | 0.122297 | -47.314812 | 0.012004 | 0.013583 | 0.008954 | -47.710396 | 0.008386 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.150605002471307, 6.72027535755e-05, -0.8104334759201381], [-0.2222075005375989, 5.592093949396304, -0.8625625375172331], [0.0072475977273344, 0.0236290590406567, 6.571868182736125]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.182769633499092, 8.309354190980766e-05, -0.8179499495815072], [-0.22697308284354883, 5.644170232165689, -0.8803776714190722], [0.003418517578862167, 0.009869413667660356, 6.617642289508925]], "pbc": [true, true, true]... | 0.011514 | 0.013583 | [
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mtgn_3327219_Ba2Mg2As2H2 | Ba2 Mg2 As2 H2 | Ba2 Mg2 As2 H2 | P4/nmm | 129 | 0.000003 | 2025-12-13 22:05:09 | 1,064 | 3.039988 | 3.03984 | 3.068681 | 0.000148 | 0.028841 | 0.028693 | 0.028841 | -29.372341 | 0.026941 | 0.026942 | 0.037443 | -29.410416 | 0.001771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4042586570083495, 0.0008049296615811, -0.0005614042361317], [-0.0009007053804918, 4.404172245270957, -0.0003067303535561], [0.0012887527860464, 0.0019074432436578, 9.398624598826823]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455448899624864, 0.0006702110362411245, -0.0008019924446410428], [-0.0010552599835620068, 4.4549680460905465, -0.0009509830651361047], [0.0007928967471753456, 0.0005649179687393834, 9.407579692260283]], "pbc": [true, ... | 0.030442 | 0.037443 | [
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0.01759023659... | 6 | 6 | 0.553087 | 0.169079 | 0.551404 | 0.155963 | mattergen | mattergen_base |
mtgn_3252509_Cs4Cd2Bi2 | Cs4 Cd2 Bi2 | Cs8 Cd4 Bi4 | C2/m | 12 | 0.001264 | 2025-12-13 22:13:56 | 1,064 | 3.542106 | 4.097979 | 3.631655 | 0.555873 | 0.466324 | 0.089549 | 0.555873 | -14.718365 | 0.813273 | 0.953275 | 0.875166 | -15.57822 | 0.045594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.04054846558531, -0.6529417330395834, -0.491646246132515], [-0.4985646194413714, 7.376699613684568, -1.7335222571066167], [-0.4848855432545463, 0.5359258223649366, 7.558459718932593]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.181920842705145, -0.3329850064172601, -0.25662030919767476], [-0.27329959689159095, 7.187343678804849, -1.9473811300951887], [-0.2598464409207381, 0.27585783479729287, 7.440967887224548]], "pbc": [true, true, true], "... | 0.880571 | 0.953275 | [
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mtgn_3699214_Ce4Pt2Au2 | Ce4 Pt2 Au2 | Ce4 Pt2 Au2 | P2_1/m | 11 | -0.000336 | 2025-12-13 22:01:17 | 1,064 | 4.750865 | 4.365045 | 4.353561 | 0.38582 | 0.011484 | 0.397304 | 0.397304 | -49.020605 | 4.431604 | 4.754063 | 4.88213 | -49.169281 | 0.00956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.560120816043152, 0.0026036452981378, -0.0069044022533017], [-0.0051651295489562, 5.487298273339109, -1.8815626275843884], [0.0111697776524831, 0.0344409392736897, 7.550110421451454]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559384252715022, 0.0026126516380042806, -0.006603787888796474], [-0.005467810967764984, 5.567790918005724, -1.9911332216876052], [0.012236970631819265, 0.013877994687496793, 7.927806851465665]], "pbc": [true, true, tr... | 4.689266 | 4.88213 | [
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mtgn_647902_Hg1Ge1F6 | Hg1 Ge1 F6 | Hg2 Ge2 F12 | C2/m | 12 | 0.004248 | 2025-12-13 22:15:58 | 1,064 | 1.658857 | 1.701354 | 1.696999 | 0.042498 | 0.004355 | 0.038143 | 0.042498 | -31.502706 | 0.002321 | 0.002439 | 0.002504 | -32.373783 | 0.04238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883888915562905, 0.140163167634151, 0.5832249662659537], [-2.096879474825632, 4.411544766407304, 0.5893561462697137], [-0.0054249670613319, -0.0147623872232801, 5.0784157444766045]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.078414879102509, 0.0002460492753993897, 0.6061528208094136], [-2.3097212821894955, 4.511286699074787, 0.6133460131183038], [0.004644031136722633, 0.002460837795982102, 5.19242330469315]], "pbc": [true, true, true], "a... | 0.002422 | 0.002504 | [
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mtgn_635018_Rb2Sr2Ge4 | Rb2 Sr2 Ge4 | Rb2 Sr2 Ge4 | P2_1/m | 11 | 0.005401 | 2025-12-13 22:18:58 | 1,064 | 5.046597 | 3.103319 | 2.892759 | 1.943278 | 0.210559 | 2.153837 | 2.153837 | -25.960533 | 0.595936 | 0.885713 | 0.802158 | -26.458824 | 0.005459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.127487507019088, 0.0067869751915815, -0.0034057605209559], [-0.0118492541952859, 6.208659272087633, -1.7148939978013147], [0.0087562997442707, 0.043957662254323, 9.971993872692815]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.134449291165873, 0.008166920439824251, -0.00285435593108526], [-0.010282945924951053, 6.342253294781845, -1.7635021793346308], [0.01028263157986899, -0.005682722478869884, 10.07156919959864]], "pbc": [true, true, true... | 0.761269 | 0.885713 | [
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0.0... | 6 | 6 | 1.061539 | 1.449558 | 0.996737 | 1.414664 | mattergen | mattergen_base |
mtgn_3617756_Tl3V1S4 | Tl3 V1 S4 | Tl6 V2 S8 | I-42m | 121 | 0.007339 | 2025-12-13 21:58:38 | 1,064 | 3.052475 | 2.873823 | 2.967545 | 0.178652 | 0.093722 | 0.08493 | 0.178652 | -36.524098 | 0.202 | 0.294207 | 0.242945 | -37.188473 | 0.004912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5015715940811685, -0.0198624699487824, -2.214635285353878], [-3.356094071604273, 5.569786334015183, -2.221516124223795], [0.0139795973394291, 0.0305466057057865, 6.863055099339853]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4822247817904435, 0.019215486569790555, -2.2291280720480326], [-3.3133404435126326, 5.575906039637303, -2.238287559535322], [-0.004296974390273017, -0.004481684675118091, 6.854220036221294]], "pbc": [true, true, true]... | 0.246384 | 0.294207 | [
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... | 6 | 6 | 0.15523 | 0.016125 | 0.155551 | 0.015633 | mattergen | mattergen_base |
mtgn_3443419_Nb1V1O1F5 | Nb1 V1 O1 F5 | Nb2 V2 O2 F10 | Cm | 8 | null | 2025-12-13 22:17:17 | 1,064 | 0.915643 | 1.399757 | 1.847821 | 0.484114 | 0.448064 | 0.932178 | 0.932178 | -55.392366 | 1.481419 | 1.075508 | 0.853546 | -54.753059 | 0.052003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.817014635529108, -0.0181652357345215, 2.8201334259274646], [1.6854876517002408, 4.526889220097687, 2.6738396614035675], [0.0010749908986928, -0.0041034981505638, 5.521705968674579]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.920918591289027, -0.008556706175936407, 2.8963902295026456], [1.725115125099431, 4.682360756755075, 2.7567580788292143], [-0.01592246372549882, -0.0019959963092108838, 5.699862862396366]], "pbc": [true, true, true], "... | 1.136824 | 1.481419 | [
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mtgn_2860818_Ba2Mg2Te4 | Ba2 Mg2 Te4 | Ba4 Mg4 Te8 | I4/mcm | 140 | 0.009603 | 2025-12-13 22:00:16 | 1,064 | 3.033644 | 3.099564 | 3.05802 | 0.065919 | 0.041543 | 0.024376 | 0.065919 | -29.461853 | 0.091639 | 0.069961 | 0.0836 | -29.510235 | 0.00731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.681417742081468, 0.0052452654715086, -2.096505424511936], [-3.611001032967697, 5.620334090747699, -2.0974184003465473], [0.0001824387317309, 0.0049249122261191, 7.002695044274564]], "pbc": [true, true, true], "a": 7.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.733939867493947, 0.09212648143198957, -2.1615861541982015], [-3.565872631834699, 5.705595101605722, -2.16074260494679], [-0.047699425063831284, -0.08071767796291654, 7.066909205541969]], "pbc": [true, true, true], "a"... | 0.081733 | 0.091639 | [
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mtgn_3656130_Ba2Mn2As2F2 | Ba2 Mn2 As2 F2 | Ba2 Mn2 As2 F2 | P4/nmm | 129 | null | 2025-12-13 22:15:30 | 1,064 | 4.143276 | 4.14482 | 3.265979 | 0.001544 | 0.878841 | 0.877298 | 0.878841 | -48.031284 | 1.131387 | 1.131738 | 0.742978 | -46.364578 | 0.055117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.033645363611665, -0.0002017468200908, 0.0002977337440288], [1.65007090679e-05, 4.034076353028599, -0.0002529180433635], [-0.0007836482911385, 0.0006893513502366, 9.676351013874704]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.424506327619437, -0.000101867198883686, 0.000374347520955821], [0.00013754363068790995, 4.42508953969108, -0.0006380851127028222], [-0.000697634917636962, -0.00016273874273553722, 9.640399113539141]], "pbc": [true, tr... | 1.002034 | 1.131738 | [
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0.0152292... | 6 | 6 | 0.275588 | 0.280881 | 0.248238 | 0.407099 | mattergen | mattergen_base |
mtgn_604504_Tl1Cu2Hg1S4 | Tl1 Cu2 Hg1 S4 | Tl2 Cu4 Hg2 S8 | I-4 | 82 | 0.000138 | 2025-12-13 21:55:16 | 1,064 | 3.030823 | 2.999141 | 2.970763 | 0.031681 | 0.028378 | 0.060059 | 0.060059 | -27.686676 | 1.525807 | 1.496278 | 1.429313 | -28.974072 | 0.01269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1140798339529905, -0.007999876552402, -2.287346099263161], [-1.0266086733094777, 5.009755878283807, -2.2931669069714187], [-0.0123153870040617, -0.008523993167882, 6.812182761882441]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14368553168611, -0.005938296340567898, -2.304479069305427], [-1.0302952900854359, 5.039293990944566, -2.3099177019203223], [-0.0013484895247455387, 0.0055413233064298024, 6.8878553419290025]], "pbc": [true, true, true... | 1.483799 | 1.525807 | [
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mtgn_3356868_Sr2Ce2S4 | Sr2 Ce2 S4 | Sr2 Ce2 S4 | Pmmn | 59 | null | 2025-12-13 22:18:50 | 1,064 | 2.059713 | 1.258865 | 2.073332 | 0.800848 | 0.814467 | 0.013619 | 0.814467 | -46.738536 | 1.812655 | 1.420367 | 4.231738 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9868147841396953, 0.000317619765135, -0.0005208167284632], [-0.0003266550244703, 7.034915452533007, -0.0050229551988467], [0.0010715751998132, 0.0050054965302934, 7.044308260845966]], "pbc": [true, true, true], "a": 3... | null | 2.488253 | 4.231738 | null | [
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0.0878444868... | null | 6 | null | null | 0.31596 | 0.286853 | mattergen | mattergen_base |
mtgn_1316591_Ba2Mg2O4 | Ba2 Mg2 O4 | Ba4 Mg4 O8 | C2/m | 12 | null | 2025-12-13 21:58:32 | 1,064 | 2.11521 | 2.106186 | 2.074009 | 0.009025 | 0.032177 | 0.041201 | 0.041201 | -46.564209 | 0.003877 | 0.004273 | 0.003616 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5133750829958625, 6.76984233102e-05, -1.1433497552067409], [-0.5585757188692363, 5.700964036905198, -1.71548535393121], [0.0233026888234918, -0.0241556102614688, 6.040348507115017]], "pbc": [true, true, true], "a": 3.... | null | 0.003922 | 0.004273 | null | [
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mtgn_3545296_K2Sc1Ti1S4 | K2 Sc1 Ti1 S4 | K2 Sc1 Ti1 S4 | P2/m | 10 | 0.005905 | 2025-12-13 22:39:32 | 1,064 | 2.70609 | 2.772417 | 2.584259 | 0.066327 | 0.188158 | 0.121831 | 0.188158 | -44.609004 | 0.094454 | 0.177751 | 0.042372 | -45.15242 | 0.004348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.669471602023248, 0.001607670181099, 0.0006105463218335], [-0.0022190830711821, 6.144606091230114, -1.8092949892888093], [-0.0018503558394598, 0.0242989206406276, 7.557941818004402]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7549924661205165, 0.0017600941619122094, 0.0007062437630599344], [-0.0021006715183278343, 6.245229155400775, -1.8505813948026915], [-0.001684039098158899, -0.011748057608798419, 7.606805109078773]], "pbc": [true, true... | 0.104859 | 0.177751 | [
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0.030898... | 6 | 6 | 0.256227 | 0.121703 | 0.344117 | 0.11943 | mattergen | mattergen_base |
mtgn_3525218_Li2Mg4Pd1Rh1 | Li2 Mg4 Pd1 Rh1 | Li6 Mg12 Pd3 Rh3 | R-3m | 166 | 0.00024 | 2025-12-13 22:28:21 | 1,064 | 2.840687 | 3.043406 | 2.998819 | 0.202719 | 0.044587 | 0.158132 | 0.202719 | -25.611479 | 2.837922 | 2.522979 | 3.041664 | -25.915184 | 0.007427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3093216576394, 0.0081716153724533, 1.3006752573464793], [1.9661286368659425, 3.83484487949055, 1.299861776731943], [-0.0034288614734572, -0.0006376731387397, 7.758339490504977]], "pbc": [true, true, true], "a": 4.5013... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363701836230413, -0.000948069029756012, 1.320653959804312], [1.9826819521718804, 3.8873070769722444, 1.319969231393954], [-0.008254362793358873, -0.003279448606922571, 7.8933513617956494]], "pbc": [true, true, true], ... | 2.800855 | 3.041664 | [
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mtgn_3305321_Ce3H2Pt3 | Ce3 H2 Pt3 | Ce3 H2 Pt3 | P-4m2 | 115 | null | 2025-12-13 23:13:43 | 1,064 | 4.586699 | 4.588258 | 4.398188 | 0.001558 | 0.19007 | 0.188512 | 0.19007 | -49.52689 | 3.958271 | 3.962942 | 2.535795 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9713043142156796, -0.0006990243109025, 0.0014784792605138], [0.000176285862132, 3.9727273871210644, 0.000173944575519], [-0.0037109305800515, 0.0002877792176997, 8.742576862645114]], "pbc": [true, true, true], "a": 3.... | null | 3.485669 | 3.962942 | null | [
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0.04223408... | null | 6 | null | null | 0.596201 | 2.180479 | mattergen | mattergen_base |
mtgn_3285357_K2Mn1Si1O4 | K2 Mn1 Si1 O4 | K4 Mn2 Si2 O8 | I-4 | 82 | -0.001352 | 2025-12-13 23:18:59 | 1,064 | 1.000755 | 1.131348 | 1.227161 | 0.130594 | 0.095813 | 0.226407 | 0.226407 | -50.083188 | 0.963073 | 0.889072 | 0.841739 | -52.271725 | 0.266693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.75736027552485, 0.3545683084278914, -2.327389514818286], [-2.9973260152290138, 4.334610851130998, -0.6330797749997567], [0.2495713952097208, -0.3606190421190257, 5.289278425400219]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.909559476287738, -0.02145795020319576, -2.710698925227126], [-3.1868996624810717, 4.608729936900604, -0.18710020799516078], [-0.011653850492770668, 0.016180957699546934, 5.6092908950973035]], "pbc": [true, true, true]... | 0.897961 | 0.963073 | [
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mtgn_682580_Na2Sc1Al1O4 | Na2 Sc1 Al1 O4 | Na4 Sc2 Al2 O8 | I-4 | 82 | 0.010015 | 2025-12-13 23:20:42 | 1,064 | 1.761989 | 1.761762 | 1.761932 | 0.000227 | 0.00017 | 0.000057 | 0.000227 | -53.618762 | 0.002157 | 0.002185 | 0.002213 | -53.610291 | 0.009823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.579122542715598, -0.0033657176371521, -2.4572350108007064], [-1.3152383111599444, 4.386224542410406, -2.4569917444634886], [-0.0421106449618447, -0.0578558807322965, 5.4160790219613775]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.501132387748133, -0.00337797770675339, -2.416117595371394], [-1.2923073313348787, 4.3119727402373424, -2.414766599116215], [0.121930347509126, 0.1637857699475773, 5.629464406843276]], "pbc": [true, true, true], "a": 5... | 0.002185 | 0.002213 | [
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mtgn_3501152_Na2Ru1O1F4 | null | null | null | null | 0.000173 | 2025-12-13 23:24:52 | null | null | null | null | null | null | null | null | null | null | null | null | -41.563889 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.508981537082355, -0.00360668480227457, -1.0298176479191616], [-0.7229843849476567, 5.026561577532896, -2.4885633809868626], [-0.021302794014976898, -0.013303812816553812, 6.405409541520273]], "pbc": [true, true, true]... | null | null | [
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mtgn_1383918_Li2Mg1Sn1S4 | Li2 Mg1 Sn1 S4 | Li4 Mg2 Sn2 S8 | I-4 | 82 | 0.000687 | 2025-12-13 22:32:40 | 1,064 | 2.324065 | 2.325656 | 2.335205 | 0.001592 | 0.009549 | 0.01114 | 0.01114 | -34.056334 | 0.008735 | 0.008793 | 0.0091 | -34.298519 | 0.007102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.109400975667543, 0.0026559162724441, -2.3397446349919746], [-1.0724774391076677, 4.99529861958121, -2.3396243886337484], [0.0244448828755712, 0.0307241584569924, 6.806218261897311]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.16690506760324, 0.0019457824961962823, -2.3663307732542047], [-1.085281767012243, 5.052132179342988, -2.3662315229306405], [0.03914560329044827, 0.048905380149113754, 6.915089224201367]], "pbc": [true, true, true], "a... | 0.008876 | 0.0091 | [
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0.033... | 6 | 6 | 0.036364 | -0.025781 | 0.03808 | -0.019137 | mattergen | mattergen_base |
mtgn_1316611_Na1Zn2Re1N4 | Na1 Zn2 Re1 N4 | Na2 Zn4 Re2 N8 | I-42m | 121 | 0.002662 | 2025-12-13 23:08:45 | 1,064 | 2.828639 | 2.896876 | 3.135859 | 0.068238 | 0.238983 | 0.307221 | 0.307221 | -50.31021 | 0.144557 | 0.131504 | 0.102045 | -50.692436 | 0.007416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.415748955725903, -0.0043376979240739, -2.2517272453247363], [-1.1443775847200224, 4.26420100015159, -2.2527709269531786], [0.0264136472023312, 0.0361662993628581, 5.508732189954394]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.43151447928175, -0.004360880555151621, -2.2595077392038143], [-1.1483507147605019, 4.279528973162673, -2.2603197547750726], [0.04671803947364203, 0.06293482026118379, 5.567349553024648]], "pbc": [true, true, true], "a... | 0.126035 | 0.144557 | [
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mtgn_765947_Na2Si1Hg1O4 | Na2 Si1 Hg1 O4 | Na4 Si2 Hg2 O8 | I-42m | 121 | 0.004061 | 2025-12-13 23:12:39 | 1,064 | 2.108454 | 2.094582 | 1.971857 | 0.013872 | 0.122724 | 0.136597 | 0.136597 | -42.561936 | 0.013375 | 0.013129 | 0.01103 | -42.60891 | 0.00758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.371661648658952, -0.003831238415199, -1.882713139406306], [-0.8067736447708614, 4.296590892474827, -1.881774368005995], [-0.0280145263349985, -0.0340459537875965, 5.955742195305586]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.446706227597919, -0.004154039635938658, -1.9154013004692356], [-0.8211544371748404, 4.370257151774851, -1.9150937248731796], [-0.04279348918306785, -0.05273707707073274, 6.025985658558275]], "pbc": [true, true, true],... | 0.012511 | 0.013375 | [
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mtgn_1317420_Sr2Ni2Bi2Sb2 | Sr2 Ni2 Bi2 Sb2 | Sr2 Ni2 Bi2 Sb2 | P4/nmm | 129 | 0.002505 | 2025-12-13 22:51:40 | 1,064 | 2.264832 | 2.264373 | 2.990433 | 0.000459 | 0.72606 | 0.725601 | 0.72606 | -34.445878 | 2.629974 | 2.631347 | 1.574354 | -35.108257 | 0.005644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485557902294094, -0.0006623433975657, 0.0011918221173939], [0.0006484746846704, 4.485669937253459, -0.0011352040990842], [-0.0016609962310486, 0.0021249681221345, 10.532220243256239]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514050088116482, -0.0006884806306955878, 3.48000506937659e-05], [0.0006308100830227775, 4.513889865592845, -0.0006735172574637642], [-0.004433135831068932, 0.0032660603502675696, 10.697374145391619]], "pbc": [true, tr... | 2.278558 | 2.631347 | [
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mtgn_3334435_Cs2Ca1Ce1O4 | Cs2 Ca1 Ce1 O4 | Cs2 Ca1 Ce1 O4 | P2/m | 10 | null | 2025-12-13 22:55:04 | 1,064 | 2.20603 | 2.205824 | 2.183817 | 0.000206 | 0.022007 | 0.022213 | 0.022213 | -48.980452 | 0.00825 | 0.007662 | 0.007441 | -49.137268 | 0.00201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.63979540863981, -0.0008137669367811, -0.0001023447191913], [0.0015795670256348, 5.893601324352375, -1.8006139266775838], [0.0002467784827404, 0.0011878937992721, 7.140958512510092]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6726444850777487, -0.0009471356767017398, -0.0003922390686134914], [0.0015384718648973836, 5.971626781166785, -1.8163209881512432], [-0.00032904432048673, -0.020020239603848074, 7.133674856742438]], "pbc": [true, true... | 0.007784 | 0.00825 | [
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mtgn_3392725_Li2Mg1Ge1S4 | Li2 Mg1 Ge1 S4 | Li4 Mg2 Ge2 S8 | I-4 | 82 | 0.000882 | 2025-12-13 22:55:22 | 1,064 | 2.295942 | 2.297857 | 2.309211 | 0.001916 | 0.011353 | 0.013269 | 0.013269 | -34.586943 | 0.006903 | 0.006963 | 0.007297 | -34.805962 | 0.008222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.037670859026578, -9.14694448901e-05, -2.37367326145277], [-1.1174372187821864, 4.914135249712275, -2.3722670067443983], [0.0314158282004182, 0.0352820597364383, 6.600472580498098]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.072071733275567, -0.00030097335255449857, -2.390692685573106], [-1.1248675219308744, 4.947416695994269, -2.388418663480512], [0.06694301402685121, 0.08088234968565211, 6.722743558661034]], "pbc": [true, true, true], "... | 0.007054 | 0.007297 | [
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0.023... | 6 | 6 | 0.073955 | 0.018205 | 0.071457 | 0.026895 | mattergen | mattergen_base |
mtgn_3062448_Rb2Hf1Mg1Te4 | Rb2 Hf1 Mg1 Te4 | Rb4 Hf2 Mg2 Te8 | C2 | 5 | 0.002127 | 2025-12-13 22:52:06 | 1,064 | 2.539241 | 2.465095 | 2.466999 | 0.074146 | 0.001904 | 0.072242 | 0.074146 | -33.496788 | 0.018588 | 0.01716 | 0.016842 | -33.711006 | 0.013381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.46888065202942, 0.1332806883458194, -1.6648999479686495], [-2.817641200358927, 6.5712793492232535, -3.036087053605705], [0.1153174332727433, -0.2273991980213143, 7.764781731399963]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.52426383528378, 0.10920076554584776, -1.6953543430322646], [-2.858640900582789, 6.710201639363837, -3.0526750737520354], [0.11778859643109464, -0.18379922027791235, 7.911183995347499]], "pbc": [true, true, true], "a":... | 0.01753 | 0.018588 | [
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mtgn_3256065_Rb2Cu1Ag1Cl4 | Rb2 Cu1 Ag1 Cl4 | Rb8 Cu4 Ag4 Cl16 | Fmmm | 69 | 0.001087 | 2025-12-13 22:52:17 | 1,064 | 1.856641 | 1.803611 | 1.79675 | 0.053031 | 0.006861 | 0.059892 | 0.059892 | -25.381617 | 0.004147 | 0.003354 | 0.002978 | -25.884924 | 0.005588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.414130819730348, 0.1052567543807615, -2.4963765436126626], [-3.292262432267185, 5.609728344077756, -1.7253169717031605], [0.0908503861305596, -0.1614098153416259, 6.725919804967282]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4888142989238595, 0.0038503228986190487, -2.595529450487053], [-3.341352075530166, 5.692253242695833, -1.590176331791759], [0.013517729974459648, -0.027995314858174646, 6.790686496948008]], "pbc": [true, true, true], ... | 0.003493 | 0.004147 | [
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mtgn_3312836_K2Mo1F5 | K2 Mo1 F5 | K2 Mo1 F5 | P4/mmm | 123 | 0.013753 | 2025-12-13 23:09:57 | 1,064 | 0.740212 | 1.554415 | 1.554479 | 0.814203 | 0.000064 | 0.814267 | 0.814267 | -41.10869 | 0.190824 | 0.002412 | 0.002412 | -40.128494 | 0.003117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.05068016238676, 0.0001663125513099, 0.0011786355841548], [0.0033246181143696, 6.116062521664984, 0.0034214826305701], [-0.0027030796580097, -0.0001799951800074, 6.116861211686704]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.16326714276979, -0.00019677767762046983, 0.0025034513324824746], [0.0028525899982814826, 6.2787044839586805, 0.0033839245841041808], [-0.0007984429173959593, -0.0003141044952150628, 6.279387436094606]], "pbc": [true, ... | 0.065216 | 0.190824 | [
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mtgn_3690971_Nb2Pt3Rh3 | Nb2 Pt3 Rh3 | Nb2 Pt3 Rh3 | Pmmm | 47 | 0.000053 | 2025-12-13 23:26:28 | 1,064 | 6.045721 | 6.191842 | 6.637302 | 0.146121 | 0.445461 | 0.591581 | 0.591581 | -65.381342 | 2.813635 | 2.81153 | 2.294554 | -65.284164 | 0.001153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.844675669542108, 0.0025414152661215, -0.0002792511630976], [-0.0027137019332822, 3.8939571729814637, 0.0011588644946312], [0.0008111388320897, -0.0013809923096074, 7.895623510672315]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9097349067583522, 0.0030305408238808897, -0.0002790392601790915], [-0.002308687528266692, 3.961492983105177, 0.0007922780362243252], [0.0008336508732993222, -0.002184900589531624, 8.013895672225843]], "pbc": [true, tr... | 2.639906 | 2.813635 | [
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0.12059511504... | 6 | 6 | 0.805007 | 2.719567 | 0.818512 | 2.749594 | mattergen | mattergen_base |
mtgn_794831_Li2In1Sn1Te4 | Li2 In1 Sn1 Te4 | Li4 In2 Sn2 Te8 | I-4 | 82 | 0.005215 | 2025-12-13 22:49:28 | 1,064 | 3.250216 | 3.256812 | 3.33743 | 0.006597 | 0.080618 | 0.087214 | 0.087214 | -26.899446 | 0.435433 | 0.441843 | 0.424309 | -27.374416 | 0.009851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.852263242718563, -0.0001189504506998, -2.6154040482647414], [-1.1653073171211636, 5.735770122235081, -2.611168456047833], [0.0389152951164598, 0.0471122459619684, 7.944788936478677]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8950232519165535, 0.0006789141141953723, -2.636748336400958], [-1.17189608542555, 5.777264966581801, -2.629920243339419], [0.08936241351306633, 0.1122794565058275, 8.121843044618126]], "pbc": [true, true, true], "a": ... | 0.433861 | 0.441843 | [
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0.048623112... | 1 | 1 | 0.25953 | 0.300303 | 0.260936 | 0.350845 | mattergen | mattergen_base |
mtgn_577297_Li2Hg1Ge1S4 | Li2 Hg1 Ge1 S4 | Li4 Hg2 Ge2 S8 | I-4 | 82 | 0.000069 | 2025-12-13 23:05:57 | 1,064 | 2.578527 | 2.580911 | 2.594997 | 0.002384 | 0.014086 | 0.01647 | 0.01647 | -30.686161 | 0.014233 | 0.014239 | 0.014451 | -31.055864 | 0.009424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.081651730296823, 0.0094265068411956, -2.3283392518982793], [-1.0768611639868446, 4.968822362402122, -2.3275223448873374], [0.0067814301342104, 0.0060492370679803, 6.724671206805212]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.132957909425004, 0.010296668365536683, -2.352085124236244], [-1.086174841012734, 5.017063523167142, -2.3495202841399006], [0.03325991282759502, 0.04124385722742603, 6.8510192204439635]], "pbc": [true, true, true], "a"... | 0.014308 | 0.014451 | [
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0.02... | 6 | 6 | 0.125048 | 0.071352 | 0.12464 | 0.104022 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_864047_Sr1Ce1Ag2S4 | Sr1 Ce1 Ag2 S4 | Sr1 Ce1 Ag2 S4 | P2/m | 10 | 0.001044 | 2025-12-13 22:34:41 | 1,064 | 2.805641 | 3.213818 | 2.678512 | 0.408177 | 0.535306 | 0.127129 | 0.535306 | -39.236362 | 0.80593 | 0.657364 | 0.775711 | -39.567799 | 0.008052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.200713888498647, 1.35950333436e-05, 0.0019362852542952], [-0.0004321429825606, 7.142897404089932, 0.0340656820986559], [-0.0031094557146456, -0.0532304864669371, 6.420411524209607]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252821841191271, -0.00035482625273700595, 0.0017867371682827552], [-0.001087360142030146, 7.128826856741907, 0.051435554837394086], [-0.003437301579335645, -0.038444914625630384, 6.574822966679054]], "pbc": [true, tru... | 0.746335 | 0.80593 | [
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0.051495... | 6 | 6 | 0.023399 | 0.062385 | 0.033753 | 0.062444 | mattergen | mattergen_base |
mtgn_1323339_Rb2Cu1Au1O4 | Rb2 Cu1 Au1 O4 | Rb4 Cu2 Au2 O8 | Immm | 71 | 0.001118 | 2025-12-13 22:54:07 | 1,064 | 2.523275 | 1.777842 | 2.299043 | 0.745433 | 0.521201 | 0.224232 | 0.745433 | -35.856962 | 0.125769 | 0.061817 | 0.13747 | -36.288383 | 0.010896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3209915865373, -0.0016589167103844, -2.4129088808659254], [-0.7526487689945903, 4.388374548888466, -1.6629221507607523], [0.0229131308988206, 0.1330630878729595, 7.130745354265828]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.331344417390992, -0.0011531964145681693, -2.4158967818058517], [-0.7774007296225814, 4.530518273331573, -1.7173552737218298], [0.015696106023952817, 0.044866040291092354, 7.123597224446824]], "pbc": [true, true, true]... | 0.108352 | 0.13747 | [
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-0... | 6 | 6 | 0.688622 | 0.15075 | 0.693625 | 0.131748 | mattergen | mattergen_base |
mtgn_3347816_Li2Mg5Tl1 | Li2 Mg5 Tl1 | Li4 Mg10 Tl2 | Amm2 | 38 | 0.00081 | 2025-12-13 23:00:35 | 1,064 | 5.019283 | 4.405493 | 4.26709 | 0.61379 | 0.138403 | 0.752193 | 0.752193 | -14.029835 | 4.937378 | 5.542876 | 4.919559 | -14.681111 | 0.005979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.958217825388401, -0.0114203479226077, 0.0063129477934704], [0.0167007462899946, 5.469907336326176, -3.0994399790515943], [-0.0080900658783479, -0.0591402288033775, 6.277552830930519]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.166363417919168, -0.01277204135399399, 0.005731401217647414], [0.016266430023435065, 5.479936582759167, -3.06644812641766], [-0.009095463350919783, -0.02157281271148253, 6.27719612964444]], "pbc": [true, true, true], ... | 5.133271 | 5.542876 | [
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mtgn_3166112_Ce3Cd3Fe2 | Ce3 Cd3 Fe2 | Ce6 Cd6 Fe4 | C2/m | 12 | -0.00052 | 2025-12-13 23:24:31 | 1,064 | 3.730633 | 4.45923 | 4.277345 | 0.728597 | 0.181884 | 0.546713 | 0.728597 | -37.815714 | 3.552199 | 3.94197 | 3.647216 | -38.9664 | 0.01609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.63145676041094, 0.0030962910925333, -1.4548666553048688], [-0.1522355126511012, 4.589448950261272, -0.470026997764352], [-0.0045439173073767, 0.0167236326506062, 8.076501572936781]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.662526452985662, 0.003507417894502267, -1.4648841293077175], [-0.1434332562850088, 4.718492642837327, -0.4430400623063725], [0.01251349505253975, 0.07569821553483026, 8.186636437017945]], "pbc": [true, true, true], "a... | 3.713795 | 3.94197 | [
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-0.003052... | 6 | 6 | 0.43702 | 2.565643 | 0.404705 | 2.47261 | mattergen | mattergen_base |
mtgn_575657_K2Rb1Ta1Te4 | K2 Rb1 Ta1 Te4 | K4 Rb2 Ta2 Te8 | I-42m | 121 | -0.000217 | 2025-12-13 22:39:29 | 1,064 | 2.861381 | 2.876853 | 2.864757 | 0.015472 | 0.012096 | 0.003376 | 0.015472 | -33.608029 | 0.079996 | 0.088778 | 0.083864 | -33.809425 | 0.010037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.977517131947201, -0.0164538771689288, -2.5929217149556054], [-3.59659592852465, 6.111455642400301, -2.274103164657895], [-0.0118987257722567, 0.020679162207242, 7.47185443734965]], "pbc": [true, true, true], "a": 7.44... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.128897672305431, 0.00351220938324265, -2.635941702284998], [-3.6691163011141463, 6.2338531529745875, -2.3448378873063946], [0.0007668880261708335, 0.0012652158092973744, 7.630567189966612]], "pbc": [true, true, true],... | 0.084213 | 0.088778 | [
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0.0267... | 1 | 1 | 0.292033 | 0.12769 | 0.293127 | 0.113118 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_649296_Na2Re1Si1N4 | Na2 Re1 Si1 N4 | Na4 Re2 Si2 N8 | I-4 | 82 | null | 2025-12-13 23:20:48 | 1,064 | 2.584439 | 2.615837 | 2.652702 | 0.031399 | 0.036865 | 0.068264 | 0.068264 | -57.235124 | 0.231133 | 0.264772 | 0.217552 | -57.515816 | 0.01594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542702509498502, 0.0073561873590908, -2.439964056871099], [-1.31615577351087, 4.345924604393766, -2.4409158110221316], [-0.0084667891305044, -0.0097225469832772, 5.431208342637024]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.503423222830153, 0.004421965902114769, -2.4193785323491017], [-1.3074886519249658, 4.3099079763168575, -2.4202550931047107], [0.08325124946211199, 0.11421897165113219, 5.556239426136638]], "pbc": [true, true, true], "... | 0.237819 | 0.264772 | [
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-... | 6 | 6 | 0.265539 | 0.055172 | 0.27054 | 0.048632 | mattergen | mattergen_base |
mtgn_1298451_Li2Mg4Ga1Ag1 | Li2 Mg4 Ga1 Ag1 | Li6 Mg12 Ga3 Ag3 | R-3m | 166 | -0.001649 | 2025-12-13 22:30:43 | 1,064 | 4.423103 | 3.810504 | 3.525131 | 0.612599 | 0.285373 | 0.897972 | 0.897972 | -17.060926 | 2.569327 | 2.547497 | 2.156884 | -17.57 | 0.00642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472837826471256, 0.0032855784692483, 1.341704833859511], [2.43694406776651, 3.9751645039017687, 0.0036377343680218], [-0.0307753249240193, -0.0064917604492901, 8.131498151102942]], "pbc": [true, true, true], "a": 4.66... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527897266331246, 0.0035599182705834554, 1.3653700781296654], [2.4661862459911323, 4.035161062728096, 0.0069181502447343245], [-0.004328122265154512, -0.016268363290398873, 8.18575505737761]], "pbc": [true, true, true]... | 2.42457 | 2.569327 | [
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-0.03284... | 6 | 6 | 0.406843 | 0.944313 | 0.399331 | 0.912666 | mattergen | mattergen_base |
mtgn_3689786_K2Rb1Ta1S4 | K2 Rb1 Ta1 S4 | K4 Rb2 Ta2 S8 | I-42m | 121 | null | 2025-12-13 22:46:28 | 1,064 | 2.097325 | 2.084938 | 2.088676 | 0.012387 | 0.003738 | 0.008649 | 0.012387 | -41.227738 | 0.008392 | 0.008106 | 0.008187 | -41.48447 | 0.008675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.540711897156146, 0.0041299025024039, -2.6218568200101564], [-3.551875042390121, 5.8138005733764855, -1.821914003333881], [0.0099080448219115, 0.0053657386903321, 7.053202714115702]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.626643535803427, 0.04603324467615175, -2.6300866833995697], [-3.582776757380825, 5.854820842023879, -1.8811603303365374], [0.028615600444375097, -0.033685307777879356, 7.121541005689217]], "pbc": [true, true, true], "... | 0.008228 | 0.008392 | [
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-0.01... | 6 | 6 | 0.082287 | 0.094442 | 0.081014 | 0.089383 | mattergen | mattergen_base |
mtgn_3672914_Li2Mg1Ti1S4 | Li2 Mg1 Ti1 S4 | Li4 Mg2 Ti2 S8 | I-42m | 121 | 0.004494 | 2025-12-13 22:32:27 | 1,064 | 2.523019 | 2.520401 | 2.50374 | 0.002617 | 0.016661 | 0.019279 | 0.019279 | -39.974358 | 0.014942 | 0.014918 | 0.014618 | -40.417393 | 0.01006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.049167601192903, -0.0004965081070436, -2.2409618961701803], [-0.9929614963123089, 4.950394151513378, -2.2372754686363416], [-0.0569226878174017, -0.074170839029936, 6.678767203617582]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.071688907026531, -0.0005016300817106408, -2.2526865932837543], [-0.9968762264361396, 4.975265619031046, -2.2478164262562794], [0.015074727518361902, 0.015067911792975045, 6.876476204099571]], "pbc": [true, true, true]... | 0.014826 | 0.014942 | [
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0... | 6 | 6 | 0.00744 | -0.032843 | 0.010102 | -0.022354 | mattergen | mattergen_base |
mtgn_3066379_Li2Hf1Mn1S4 | Li2 Hf1 Mn1 S4 | Li4 Hf2 Mn2 S8 | I-4m2 | 119 | 0.004837 | 2025-12-13 23:17:57 | 1,064 | 3.279486 | 3.30289 | 3.501438 | 0.023404 | 0.198548 | 0.221952 | 0.221952 | -47.336472 | 0.798829 | 0.81356 | 0.868543 | -49.32428 | 0.029208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.567906969192126, -0.000134335489216, -1.9922079966540858], [-0.8700248994523253, 4.481682531661144, -1.9958996456474813], [-0.0544925863137145, -0.0574817035457992, 6.106576931459663]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.71391621771746, -0.00032351111156118267, -2.0559403427856995], [-0.8985667775093007, 4.625379532322709, -2.061013588905764], [-0.017723653496249134, -0.01422985003714476, 6.390264581626741]], "pbc": [true, true, true]... | 0.826978 | 0.868543 | [
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0.0710002... | [
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0.08535... | 6 | 6 | 0.116675 | 0.042427 | 0.181046 | 0.093293 | mattergen | mattergen_base |
mtgn_2947158_Hg4Br4 | Hg4 Br4 | Hg4 Br4 | P-1 | 2 | 0.000911 | 2025-12-13 22:53:08 | 1,064 | 2.325362 | 3.284541 | 2.383394 | 0.959179 | 0.901146 | 0.058033 | 0.959179 | -10.42333 | 0.010321 | 0.033277 | 0.012965 | -10.967319 | 0.033788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.130759349102202, -0.0048042812608617, -2.5492323251550095], [-3.6715237912392724, 5.437196893929154, -0.2062596792797251], [-0.1338554939664573, -0.0387207778620599, 7.672564227042982]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.467970569235923, -0.02821759282075905, -2.7644279468847475], [-3.8596176076372597, 5.406358846304943, -0.14007979425172257], [0.05172206067446951, 0.2410046960430035, 8.76552855460602]], "pbc": [true, true, true], "a"... | 0.018854 | 0.033277 | [
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0.0303... | [
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0.0325137... | 6 | 6 | 0.203396 | -0.134576 | 0.180063 | -0.083727 | mattergen | mattergen_base |
mtgn_753513_Na2Y2S4 | Na2 Y2 S4 | Na4 Y4 S8 | Cmcm | 63 | 0.008128 | 2025-12-13 23:25:14 | 1,064 | 2.483852 | 2.428892 | 2.355584 | 0.05496 | 0.073308 | 0.128268 | 0.128268 | -46.492659 | 0.01091 | 0.010766 | 0.008639 | -46.374695 | 0.010301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8813016051125127, -0.0006815926402514, -0.8973782279244971], [-7.11293704872e-05, 5.514597800977658, -0.0044938121389384], [0.0041813308125369, 0.008961806357577, 8.870696222742387]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9323996458803374, -0.0006905430019238546, -0.9093346099214645], [-0.00028308418952399065, 5.549319299967525, -0.0054266699212815765], [0.020977309414249308, 0.007683174754088444, 9.061308301224035]], "pbc": [true, tru... | 0.010105 | 0.01091 | [
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0.0239044... | [
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0.0291899... | 6 | 6 | 0.080172 | -0.012604 | 0.093726 | -0.013642 | mattergen | mattergen_base |
mtgn_3390589_Nb1Tl1Cl6 | Nb1 Tl1 Cl6 | Nb2 Tl2 Cl12 | C2/m | 12 | 0.002473 | 2025-12-13 22:54:31 | 1,064 | 2.350068 | 2.423476 | 2.34824 | 0.073407 | 0.075236 | 0.001828 | 0.075236 | -33.27495 | 0.017936 | 0.020858 | 0.018226 | -33.025063 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.222628256722278, 0.3448945088930645, -0.9597896675421792], [-2.1817231411465334, 5.821072055090019, -0.9991257323522061], [-0.0198190336909036, 0.006478649387251, 6.338222035833566]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.623262819358578, 0.044895426350437334, -1.0035782435428684], [-2.6223064510933374, 6.081381066400628, -1.0726473535262238], [-0.004032807358618173, 0.001628569340709607, 6.754987925754532]], "pbc": [true, true, true],... | 0.019007 | 0.020858 | [
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-... | 6 | 6 | 0.141664 | -0.022691 | 0.159804 | 0.006011 | mattergen | mattergen_base |
mtgn_3497171_Li2Hf1Mg1S4 | Li2 Hf1 Mg1 S4 | Li4 Hf2 Mg2 S8 | I-4m2 | 119 | 0.004587 | 2025-12-13 23:07:08 | 1,064 | 2.962724 | 2.95956 | 2.926458 | 0.003165 | 0.033102 | 0.036266 | 0.036266 | -43.370721 | 0.0523 | 0.04994 | 0.030925 | -43.544853 | 0.007786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6854146944224455, 0.0013411029406032, -2.030689095543169], [-0.8822832211525422, 4.600382851463978, -2.0325971609257616], [-0.0265248586720961, -0.0285533196902221, 6.3606336428178]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.732018013941114, 0.0010938371366478754, -2.0513255406539557], [-0.891619846944811, 4.647183344953384, -2.0539563879302634], [-0.00765254171130529, -0.0066299479010787235, 6.469458705451808]], "pbc": [true, true, true]... | 0.044388 | 0.0523 | [
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0.0578070... | [
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0.062518967... | 6 | 6 | 0.087471 | 0.00426 | 0.091181 | 0.020824 | mattergen | mattergen_base |
mtgn_3691875_Rb2Hf1I6 | Rb2 Hf1 I6 | Rb2 Hf1 I6 | P-3m1 | 164 | 0.001044 | 2025-12-14 09:19:12 | 1,064 | 2.337489 | 2.33296 | 2.33311 | 0.004529 | 0.00015 | 0.004379 | 0.004529 | -31.62382 | 0.018802 | 0.017381 | 0.017402 | -31.789124 | 0.024696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.7870577109433725, -0.0117770237504326, 0.0343994771916502], [-0.0012264680847007, 7.0816448645147005, 4.086713889887911], [-0.0233649104857808, 0.003800687282783, 8.173658806463765]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.967325720561242, -0.005998925781259784, 0.038175189072453514], [0.0071019394241548, 7.150059112870703, 4.125327872575818], [-0.0197872547837216, 0.0017025765985087546, 8.25453968276362]], "pbc": [true, true, true], "a... | 0.017862 | 0.018802 | [
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0.031540... | [
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0.03321... | 6 | 6 | 0.110401 | 0.05593 | 0.09394 | 0.060322 | mattergen | mattergen_base |
mtgn_3043457_Mn2Br4 | Mn2 Br4 | Mn6 Br12 | R-3m | 166 | 0.000045 | 2025-12-14 07:20:34 | 1,064 | 2.228641 | 2.231467 | 2.133899 | 0.002825 | 0.097567 | 0.094742 | 0.097567 | -29.289967 | 0.006529 | 0.006565 | 0.005061 | -29.711246 | 0.045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8110251865480813, -0.0011169319444591, 0.5358189309546741], [1.869130604573689, 3.3215129444969578, 0.5379103452472493], [0.1964568491008242, 0.1035945937783771, 12.743941811167035]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.857290161176058, -0.0012740967972073916, 0.5365860546216317], [1.8916161426068892, 3.3609605479513194, 0.5392576726580207], [0.0019615264263403947, -0.008978049286050234, 14.1650344023567]], "pbc": [true, true, true],... | 0.006052 | 0.006565 | [
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0.04438... | [
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0.05627633... | 6 | 6 | 0.156002 | 0.122822 | 0.280665 | 0.14317 | mattergen | mattergen_base |
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